iterations/neb0_image01_iter57_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 23:08:04
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 0.240 0.472- 5 1.64 6 1.65
2 0.552 0.475 0.368- 6 1.64 8 1.64
3 0.333 0.380 0.658- 5 1.64 7 1.65
4 0.270 0.644 0.619- 18 0.96 7 1.66
5 0.328 0.249 0.559- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.598 0.331 0.431- 11 1.48 12 1.49 2 1.64 1 1.65
7 0.265 0.515 0.723- 13 1.49 14 1.49 3 1.65 4 1.66
8 0.530 0.638 0.374- 15 1.49 16 1.49 17 1.50 2 1.64
9 0.319 0.125 0.642- 5 1.49
10 0.213 0.260 0.465- 5 1.49
11 0.671 0.257 0.325- 6 1.48
12 0.683 0.355 0.551- 6 1.49
13 0.120 0.491 0.746- 7 1.49
14 0.341 0.544 0.847- 7 1.49
15 0.388 0.670 0.346- 8 1.49
16 0.618 0.703 0.274- 8 1.49
17 0.566 0.691 0.510- 8 1.50
18 0.346 0.703 0.620- 4 0.96
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)
0.467714940 0.240378280 0.472361070
0.551633540 0.475201360 0.368324020
0.333465170 0.379651910 0.658239890
0.270107380 0.644267090 0.619480180
0.328397130 0.249003720 0.559113050
0.598433090 0.331357310 0.430913280
0.264914800 0.514917020 0.722816130
0.529670520 0.637980810 0.374284120
0.319303210 0.125264230 0.641531710
0.213206890 0.260223520 0.465003790
0.671166260 0.256531710 0.325454670
0.682825370 0.355488680 0.551461660
0.120120850 0.491127490 0.745871860
0.341233580 0.544342570 0.847109400
0.387576070 0.670379260 0.345674000
0.618317330 0.702955420 0.273626600
0.565565390 0.690577760 0.510231420
0.346434610 0.702869810 0.619561120
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)
0.46771494 0.24037828 0.47236107
0.55163354 0.47520136 0.36832402
0.33346517 0.37965191 0.65823989
0.27010738 0.64426709 0.61948018
0.32839713 0.24900372 0.55911305
0.59843309 0.33135731 0.43091328
0.26491480 0.51491702 0.72281613
0.52967052 0.63798081 0.37428412
0.31930321 0.12526423 0.64153171
0.21320689 0.26022352 0.46500379
0.67116626 0.25653171 0.32545467
0.68282537 0.35548868 0.55146166
0.12012085 0.49112749 0.74587186
0.34123358 0.54434257 0.84710940
0.38757607 0.67037926 0.34567400
0.61831733 0.70295542 0.27362660
0.56556539 0.69057776 0.51023142
0.34643461 0.70286981 0.61956112
position of ions in cartesian coordinates (Angst):
4.67714940 2.40378280 4.72361070
5.51633540 4.75201360 3.68324020
3.33465170 3.79651910 6.58239890
2.70107380 6.44267090 6.19480180
3.28397130 2.49003720 5.59113050
5.98433090 3.31357310 4.30913280
2.64914800 5.14917020 7.22816130
5.29670520 6.37980810 3.74284120
3.19303210 1.25264230 6.41531710
2.13206890 2.60223520 4.65003790
6.71166260 2.56531710 3.25454670
6.82825370 3.55488680 5.51461660
1.20120850 4.91127490 7.45871860
3.41233580 5.44342570 8.47109400
3.87576070 6.70379260 3.45674000
6.18317330 7.02955420 2.73626600
5.65565390 6.90577760 5.10231420
3.46434610 7.02869810 6.19561120
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1343
Maximum index for augmentation-charges 4063 (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) : 0.3667485E+03 (-0.1429877E+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 = 877.58830500
-Hartree energ DENC = -2671.89802686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88142046
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00535695
eigenvalues EBANDS = -271.54264017
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.74851947 eV
energy without entropy = 366.75387643 energy(sigma->0) = 366.75030512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3632886E+03 (-0.3498638E+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 = 877.58830500
-Hartree energ DENC = -2671.89802686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88142046
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00223343
eigenvalues EBANDS = -634.83878723
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.45996279 eV
energy without entropy = 3.45772936 energy(sigma->0) = 3.45921832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9909229E+02 (-0.9874967E+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 = 877.58830500
-Hartree energ DENC = -2671.89802686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88142046
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01989307
eigenvalues EBANDS = -733.94873380
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.63232414 eV
energy without entropy = -95.65221721 energy(sigma->0) = -95.63895516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.4572955E+01 (-0.4563304E+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 = 877.58830500
-Hartree energ DENC = -2671.89802686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88142046
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02502011
eigenvalues EBANDS = -738.52681591
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.20527921 eV
energy without entropy = -100.23029932 energy(sigma->0) = -100.21361924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.9144923E-01 (-0.9139542E-01)
number of electron 50.0000087 magnetization
augmentation part 2.6740175 magnetization
Broyden mixing:
rms(total) = 0.22212E+01 rms(broyden)= 0.22202E+01
rms(prec ) = 0.27318E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.58830500
-Hartree energ DENC = -2671.89802686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88142046
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02461700
eigenvalues EBANDS = -738.61786202
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.29672843 eV
energy without entropy = -100.32134543 energy(sigma->0) = -100.30493410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8624157E+01 (-0.3118448E+01)
number of electron 50.0000073 magnetization
augmentation part 2.1105174 magnetization
Broyden mixing:
rms(total) = 0.11678E+01 rms(broyden)= 0.11674E+01
rms(prec ) = 0.13009E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1663
1.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.58830500
-Hartree energ DENC = -2774.92026337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.64378109
PAW double counting = 3102.61080144 -3041.02614084
entropy T*S EENTRO = 0.01742266
eigenvalues EBANDS = -632.22162819
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67257103 eV
energy without entropy = -91.68999368 energy(sigma->0) = -91.67837858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8114234E+00 (-0.1829875E+00)
number of electron 50.0000071 magnetization
augmentation part 2.0238103 magnetization
Broyden mixing:
rms(total) = 0.48384E+00 rms(broyden)= 0.48377E+00
rms(prec ) = 0.59021E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2613
1.1389 1.3837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.58830500
-Hartree energ DENC = -2801.04332528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.72699490
PAW double counting = 4722.46174853 -4660.98778982
entropy T*S EENTRO = 0.01632664
eigenvalues EBANDS = -607.25855877
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.86114761 eV
energy without entropy = -90.87747425 energy(sigma->0) = -90.86658982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3811579E+00 (-0.5547026E-01)
number of electron 50.0000072 magnetization
augmentation part 2.0466819 magnetization
Broyden mixing:
rms(total) = 0.16841E+00 rms(broyden)= 0.16839E+00
rms(prec ) = 0.22913E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4694
2.2068 1.1007 1.1007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.58830500
-Hartree energ DENC = -2816.05828940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.96560092
PAW double counting = 5434.60308715 -5373.13193852
entropy T*S EENTRO = 0.01574696
eigenvalues EBANDS = -593.09765305
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47998975 eV
energy without entropy = -90.49573671 energy(sigma->0) = -90.48523874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8608462E-01 (-0.1377378E-01)
number of electron 50.0000072 magnetization
augmentation part 2.0501163 magnetization
Broyden mixing:
rms(total) = 0.42908E-01 rms(broyden)= 0.42885E-01
rms(prec ) = 0.85298E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5166
2.3685 1.1081 1.1081 1.4817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.58830500
-Hartree energ DENC = -2832.15981240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.00117418
PAW double counting = 5743.94358073 -5682.52808910
entropy T*S EENTRO = 0.01553816
eigenvalues EBANDS = -577.88975290
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39390513 eV
energy without entropy = -90.40944330 energy(sigma->0) = -90.39908452
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.5687066E-02 (-0.4605480E-02)
number of electron 50.0000072 magnetization
augmentation part 2.0391502 magnetization
Broyden mixing:
rms(total) = 0.31708E-01 rms(broyden)= 0.31695E-01
rms(prec ) = 0.54021E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5424
2.2842 2.2842 0.9098 1.1171 1.1171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.58830500
-Hartree energ DENC = -2840.89163395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36626989
PAW double counting = 5777.48200708 -5716.08103308
entropy T*S EENTRO = 0.01532936
eigenvalues EBANDS = -569.50261358
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38821807 eV
energy without entropy = -90.40354743 energy(sigma->0) = -90.39332785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3809692E-02 (-0.6902235E-03)
number of electron 50.0000072 magnetization
augmentation part 2.0412942 magnetization
Broyden mixing:
rms(total) = 0.14378E-01 rms(broyden)= 0.14377E-01
rms(prec ) = 0.32710E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5484
2.6884 1.9414 1.0464 1.1509 1.2317 1.2317
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.58830500
-Hartree energ DENC = -2842.00024607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32262225
PAW double counting = 5726.33984372 -5664.90662068
entropy T*S EENTRO = 0.01521237
eigenvalues EBANDS = -568.38629555
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39202776 eV
energy without entropy = -90.40724013 energy(sigma->0) = -90.39709855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.3461360E-02 (-0.6733103E-03)
number of electron 50.0000072 magnetization
augmentation part 2.0455414 magnetization
Broyden mixing:
rms(total) = 0.12456E-01 rms(broyden)= 0.12446E-01
rms(prec ) = 0.22766E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5247
2.6956 2.5546 0.9513 1.1317 1.1317 1.1040 1.1040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.58830500
-Hartree energ DENC = -2844.39942962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39258211
PAW double counting = 5724.06131633 -5662.61510107
entropy T*S EENTRO = 0.01512957
eigenvalues EBANDS = -566.07344264
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39548912 eV
energy without entropy = -90.41061869 energy(sigma->0) = -90.40053231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.2810635E-02 (-0.1217027E-03)
number of electron 50.0000072 magnetization
augmentation part 2.0449193 magnetization
Broyden mixing:
rms(total) = 0.78245E-02 rms(broyden)= 0.78238E-02
rms(prec ) = 0.14785E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6683
3.4355 2.5124 2.0715 0.9296 1.0897 1.0897 1.1090 1.1090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.58830500
-Hartree energ DENC = -2845.25724842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37570633
PAW double counting = 5704.09143175 -5642.64144931
entropy T*S EENTRO = 0.01513241
eigenvalues EBANDS = -565.20532870
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39829975 eV
energy without entropy = -90.41343216 energy(sigma->0) = -90.40334389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.2952595E-02 (-0.1626278E-03)
number of electron 50.0000072 magnetization
augmentation part 2.0431459 magnetization
Broyden mixing:
rms(total) = 0.61697E-02 rms(broyden)= 0.61659E-02
rms(prec ) = 0.95836E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7250
4.3967 2.5276 2.3298 1.1459 1.1459 1.0761 0.9002 1.0014 1.0014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.58830500
-Hartree energ DENC = -2846.73601668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41328490
PAW double counting = 5716.34403700 -5654.89547100
entropy T*S EENTRO = 0.01509613
eigenvalues EBANDS = -563.76563889
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40125235 eV
energy without entropy = -90.41634848 energy(sigma->0) = -90.40628439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.2171996E-02 (-0.4542113E-04)
number of electron 50.0000072 magnetization
augmentation part 2.0421805 magnetization
Broyden mixing:
rms(total) = 0.44460E-02 rms(broyden)= 0.44445E-02
rms(prec ) = 0.64900E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7452
5.0489 2.6548 2.3239 1.0604 1.0604 1.3181 1.0811 1.0811 0.9116 0.9116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.58830500
-Hartree energ DENC = -2847.22618145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42508485
PAW double counting = 5720.06836033 -5658.62256217
entropy T*S EENTRO = 0.01506384
eigenvalues EBANDS = -563.28664593
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40342435 eV
energy without entropy = -90.41848818 energy(sigma->0) = -90.40844563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1135196E-02 (-0.6333182E-04)
number of electron 50.0000072 magnetization
augmentation part 2.0438660 magnetization
Broyden mixing:
rms(total) = 0.34578E-02 rms(broyden)= 0.34541E-02
rms(prec ) = 0.48807E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8209
5.6314 2.9017 2.6462 1.6577 0.9880 0.9880 1.1332 1.1332 1.0501 1.0405
0.8597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.58830500
-Hartree energ DENC = -2847.18038128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41392210
PAW double counting = 5715.38365690 -5653.93404500
entropy T*S EENTRO = 0.01505320
eigenvalues EBANDS = -563.32622165
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40455954 eV
energy without entropy = -90.41961274 energy(sigma->0) = -90.40957727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 742
total energy-change (2. order) :-0.9320816E-03 (-0.1821459E-04)
number of electron 50.0000072 magnetization
augmentation part 2.0440269 magnetization
Broyden mixing:
rms(total) = 0.22176E-02 rms(broyden)= 0.22170E-02
rms(prec ) = 0.28565E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7997
6.2270 2.9626 2.5089 1.9602 0.9734 0.9734 1.1249 1.1249 0.9792 0.9792
0.9427 0.8406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.58830500
-Hartree energ DENC = -2847.25714399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41307517
PAW double counting = 5716.75400680 -5655.30455730
entropy T*S EENTRO = 0.01506147
eigenvalues EBANDS = -563.24938996
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40549162 eV
energy without entropy = -90.42055310 energy(sigma->0) = -90.41051211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1573658E-03 (-0.4257048E-05)
number of electron 50.0000072 magnetization
augmentation part 2.0440066 magnetization
Broyden mixing:
rms(total) = 0.15120E-02 rms(broyden)= 0.15117E-02
rms(prec ) = 0.19994E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8681
6.5741 3.3258 2.4571 2.2938 1.4491 0.9790 0.9790 1.1382 1.1382 1.0859
1.0859 0.8897 0.8897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.58830500
-Hartree energ DENC = -2847.20675477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40972696
PAW double counting = 5716.07115435 -5654.62124299
entropy T*S EENTRO = 0.01506102
eigenvalues EBANDS = -563.29704974
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40564899 eV
energy without entropy = -90.42071001 energy(sigma->0) = -90.41066933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 627
total energy-change (2. order) :-0.2641429E-03 (-0.5403793E-05)
number of electron 50.0000072 magnetization
augmentation part 2.0435942 magnetization
Broyden mixing:
rms(total) = 0.37759E-03 rms(broyden)= 0.37617E-03
rms(prec ) = 0.59094E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9101
7.2820 3.9351 2.6442 2.2996 1.5910 0.9631 0.9631 1.1115 1.1115 1.0803
1.0803 0.9592 0.8601 0.8601
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.58830500
-Hartree energ DENC = -2847.21927393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41051509
PAW double counting = 5717.96026364 -5656.51074345
entropy T*S EENTRO = 0.01505841
eigenvalues EBANDS = -563.28518909
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40591313 eV
energy without entropy = -90.42097154 energy(sigma->0) = -90.41093260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.5748257E-04 (-0.5476795E-06)
number of electron 50.0000072 magnetization
augmentation part 2.0435507 magnetization
Broyden mixing:
rms(total) = 0.42467E-03 rms(broyden)= 0.42455E-03
rms(prec ) = 0.55952E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9076
7.4585 4.0553 2.6485 2.2759 1.8840 0.9849 0.9849 1.1277 1.1277 1.1604
1.1604 0.9797 0.9797 0.9382 0.8487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.58830500
-Hartree energ DENC = -2847.21123770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41026008
PAW double counting = 5718.09967162 -5656.65026247
entropy T*S EENTRO = 0.01505818
eigenvalues EBANDS = -563.29291652
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40597061 eV
energy without entropy = -90.42102880 energy(sigma->0) = -90.41099001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.4355502E-04 (-0.5073520E-06)
number of electron 50.0000072 magnetization
augmentation part 2.0435178 magnetization
Broyden mixing:
rms(total) = 0.35044E-03 rms(broyden)= 0.35035E-03
rms(prec ) = 0.43864E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9873
7.7600 4.7290 2.7442 2.7442 2.0209 1.5775 0.9795 0.9795 1.1641 1.1641
1.1415 1.1415 0.9405 0.9405 0.8915 0.8784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.58830500
-Hartree energ DENC = -2847.21015434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41055641
PAW double counting = 5717.85168106 -5656.40244793
entropy T*S EENTRO = 0.01505870
eigenvalues EBANDS = -563.29416426
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40601417 eV
energy without entropy = -90.42107287 energy(sigma->0) = -90.41103374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.2230128E-04 (-0.4115863E-06)
number of electron 50.0000072 magnetization
augmentation part 2.0435613 magnetization
Broyden mixing:
rms(total) = 0.25755E-03 rms(broyden)= 0.25748E-03
rms(prec ) = 0.32098E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9394
7.7915 4.7737 2.8093 2.8093 2.1145 1.7211 0.9843 0.9843 1.1347 1.1347
1.0981 1.0981 0.9603 0.9603 0.9149 0.8405 0.8405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.58830500
-Hartree energ DENC = -2847.19562099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40983858
PAW double counting = 5717.19285329 -5655.74353159
entropy T*S EENTRO = 0.01505803
eigenvalues EBANDS = -563.30808997
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40603647 eV
energy without entropy = -90.42109450 energy(sigma->0) = -90.41105581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.2388364E-05 (-0.1639243E-06)
number of electron 50.0000072 magnetization
augmentation part 2.0435613 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.58830500
-Hartree energ DENC = -2847.19399109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40971449
PAW double counting = 5717.04414813 -5655.59477631
entropy T*S EENTRO = 0.01505681
eigenvalues EBANDS = -563.30964708
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40603886 eV
energy without entropy = -90.42109567 energy(sigma->0) = -90.41105780
--------------------------------------------------------------------------------------------------------
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 -79.6381 2 -79.6988 3 -79.6893 4 -79.6387 5 -93.1157
6 -93.0856 7 -93.0253 8 -92.7986 9 -39.6485 10 -39.6307
11 -39.6303 12 -39.6182 13 -39.6544 14 -39.6653 15 -39.7230
16 -39.7114 17 -39.8168 18 -44.0540
E-fermi : -5.7728 XC(G=0): -2.6513 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2221 2.00000
2 -24.0169 2.00000
3 -23.6787 2.00000
4 -23.3326 2.00000
5 -14.0649 2.00000
6 -13.4672 2.00000
7 -12.6105 2.00000
8 -11.5843 2.00000
9 -10.5434 2.00000
10 -9.7921 2.00000
11 -9.4425 2.00000
12 -9.3239 2.00000
13 -8.9838 2.00000
14 -8.6033 2.00000
15 -8.4702 2.00000
16 -8.2059 2.00000
17 -7.8687 2.00000
18 -7.6729 2.00000
19 -7.1011 2.00000
20 -6.9284 2.00000
21 -6.7223 2.00000
22 -6.5284 2.00000
23 -6.3438 2.00041
24 -6.1990 2.01024
25 -5.9377 1.99194
26 0.0186 0.00000
27 0.0294 0.00000
28 0.5666 0.00000
29 0.6473 0.00000
30 0.7128 0.00000
31 1.1466 0.00000
32 1.3809 0.00000
33 1.5207 0.00000
34 1.6241 0.00000
35 1.7126 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2227 2.00000
2 -24.0175 2.00000
3 -23.6791 2.00000
4 -23.3331 2.00000
5 -14.0651 2.00000
6 -13.4675 2.00000
7 -12.6110 2.00000
8 -11.5848 2.00000
9 -10.5429 2.00000
10 -9.7921 2.00000
11 -9.4445 2.00000
12 -9.3247 2.00000
13 -8.9837 2.00000
14 -8.6038 2.00000
15 -8.4699 2.00000
16 -8.2059 2.00000
17 -7.8698 2.00000
18 -7.6734 2.00000
19 -7.1036 2.00000
20 -6.9299 2.00000
21 -6.7231 2.00000
22 -6.5292 2.00000
23 -6.3458 2.00039
24 -6.1951 2.01098
25 -5.9414 2.00048
26 0.0402 0.00000
27 0.1547 0.00000
28 0.5612 0.00000
29 0.6736 0.00000
30 0.7613 0.00000
31 0.9473 0.00000
32 1.2865 0.00000
33 1.4504 0.00000
34 1.6681 0.00000
35 1.6940 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2227 2.00000
2 -24.0175 2.00000
3 -23.6791 2.00000
4 -23.3331 2.00000
5 -14.0646 2.00000
6 -13.4672 2.00000
7 -12.6126 2.00000
8 -11.5850 2.00000
9 -10.5407 2.00000
10 -9.7921 2.00000
11 -9.4425 2.00000
12 -9.3270 2.00000
13 -8.9834 2.00000
14 -8.6028 2.00000
15 -8.4744 2.00000
16 -8.2077 2.00000
17 -7.8718 2.00000
18 -7.6728 2.00000
19 -7.1000 2.00000
20 -6.9300 2.00000
21 -6.7195 2.00000
22 -6.5335 2.00000
23 -6.3419 2.00043
24 -6.1993 2.01018
25 -5.9318 1.97736
26 0.0071 0.00000
27 0.0644 0.00000
28 0.5068 0.00000
29 0.6649 0.00000
30 0.9454 0.00000
31 0.9940 0.00000
32 1.1241 0.00000
33 1.5156 0.00000
34 1.5774 0.00000
35 1.7000 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2227 2.00000
2 -24.0174 2.00000
3 -23.6791 2.00000
4 -23.3330 2.00000
5 -14.0653 2.00000
6 -13.4673 2.00000
7 -12.6109 2.00000
8 -11.5851 2.00000
9 -10.5431 2.00000
10 -9.7928 2.00000
11 -9.4441 2.00000
12 -9.3241 2.00000
13 -8.9834 2.00000
14 -8.6028 2.00000
15 -8.4706 2.00000
16 -8.2070 2.00000
17 -7.8697 2.00000
18 -7.6737 2.00000
19 -7.1029 2.00000
20 -6.9268 2.00000
21 -6.7225 2.00000
22 -6.5298 2.00000
23 -6.3457 2.00039
24 -6.1998 2.01010
25 -5.9388 1.99462
26 0.0446 0.00000
27 0.1547 0.00000
28 0.4768 0.00000
29 0.7027 0.00000
30 0.7585 0.00000
31 1.0244 0.00000
32 1.2433 0.00000
33 1.4225 0.00000
34 1.6019 0.00000
35 1.7248 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2227 2.00000
2 -24.0174 2.00000
3 -23.6791 2.00000
4 -23.3330 2.00000
5 -14.0646 2.00000
6 -13.4672 2.00000
7 -12.6127 2.00000
8 -11.5847 2.00000
9 -10.5399 2.00000
10 -9.7917 2.00000
11 -9.4441 2.00000
12 -9.3274 2.00000
13 -8.9828 2.00000
14 -8.6026 2.00000
15 -8.4739 2.00000
16 -8.2070 2.00000
17 -7.8723 2.00000
18 -7.6726 2.00000
19 -7.1019 2.00000
20 -6.9308 2.00000
21 -6.7195 2.00000
22 -6.5336 2.00000
23 -6.3433 2.00042
24 -6.1944 2.01110
25 -5.9349 1.98530
26 0.0308 0.00000
27 0.1456 0.00000
28 0.5912 0.00000
29 0.7000 0.00000
30 0.8383 0.00000
31 1.0327 0.00000
32 1.2023 0.00000
33 1.3089 0.00000
34 1.5456 0.00000
35 1.5786 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2225 2.00000
2 -24.0174 2.00000
3 -23.6791 2.00000
4 -23.3332 2.00000
5 -14.0647 2.00000
6 -13.4670 2.00000
7 -12.6128 2.00000
8 -11.5851 2.00000
9 -10.5401 2.00000
10 -9.7926 2.00000
11 -9.4436 2.00000
12 -9.3269 2.00000
13 -8.9825 2.00000
14 -8.6017 2.00000
15 -8.4745 2.00000
16 -8.2081 2.00000
17 -7.8723 2.00000
18 -7.6731 2.00000
19 -7.1010 2.00000
20 -6.9278 2.00000
21 -6.7189 2.00000
22 -6.5342 2.00000
23 -6.3431 2.00042
24 -6.1992 2.01020
25 -5.9316 1.97696
26 0.0779 0.00000
27 0.1151 0.00000
28 0.4927 0.00000
29 0.7020 0.00000
30 0.8259 0.00000
31 1.0280 0.00000
32 1.1678 0.00000
33 1.3810 0.00000
34 1.5045 0.00000
35 1.7315 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2225 2.00000
2 -24.0174 2.00000
3 -23.6790 2.00000
4 -23.3331 2.00000
5 -14.0652 2.00000
6 -13.4673 2.00000
7 -12.6111 2.00000
8 -11.5849 2.00000
9 -10.5423 2.00000
10 -9.7923 2.00000
11 -9.4456 2.00000
12 -9.3245 2.00000
13 -8.9829 2.00000
14 -8.6027 2.00000
15 -8.4700 2.00000
16 -8.2064 2.00000
17 -7.8703 2.00000
18 -7.6736 2.00000
19 -7.1048 2.00000
20 -6.9277 2.00000
21 -6.7222 2.00000
22 -6.5301 2.00000
23 -6.3471 2.00038
24 -6.1949 2.01102
25 -5.9416 2.00097
26 0.0541 0.00000
27 0.2526 0.00000
28 0.6076 0.00000
29 0.6655 0.00000
30 0.8339 0.00000
31 0.9717 0.00000
32 1.1937 0.00000
33 1.3043 0.00000
34 1.4498 0.00000
35 1.5978 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2222 2.00000
2 -24.0170 2.00000
3 -23.6787 2.00000
4 -23.3327 2.00000
5 -14.0645 2.00000
6 -13.4668 2.00000
7 -12.6125 2.00000
8 -11.5846 2.00000
9 -10.5392 2.00000
10 -9.7917 2.00000
11 -9.4449 2.00000
12 -9.3269 2.00000
13 -8.9815 2.00000
14 -8.6011 2.00000
15 -8.4735 2.00000
16 -8.2072 2.00000
17 -7.8724 2.00000
18 -7.6723 2.00000
19 -7.1024 2.00000
20 -6.9280 2.00000
21 -6.7181 2.00000
22 -6.5342 2.00000
23 -6.3439 2.00041
24 -6.1938 2.01124
25 -5.9344 1.98405
26 0.0846 0.00000
27 0.1958 0.00000
28 0.5840 0.00000
29 0.6326 0.00000
30 0.9363 0.00000
31 1.1079 0.00000
32 1.1762 0.00000
33 1.3137 0.00000
34 1.5051 0.00000
35 1.5891 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
13.670 -16.749 -0.047 -0.022 0.005 0.059 0.028 -0.006
-16.749 20.552 0.059 0.028 -0.006 -0.075 -0.035 0.008
-0.047 0.059 -10.241 0.010 -0.036 12.649 -0.014 0.048
-0.022 0.028 0.010 -10.241 0.059 -0.014 12.649 -0.079
0.005 -0.006 -0.036 0.059 -10.336 0.048 -0.079 12.776
0.059 -0.075 12.649 -0.014 0.048 -15.542 0.018 -0.065
0.028 -0.035 -0.014 12.649 -0.079 0.018 -15.542 0.107
-0.006 0.008 0.048 -0.079 12.776 -0.065 0.107 -15.713
total augmentation occupancy for first ion, spin component: 1
3.006 0.570 0.163 0.075 -0.016 0.066 0.030 -0.006
0.570 0.140 0.152 0.071 -0.015 0.030 0.014 -0.003
0.163 0.152 2.270 -0.020 0.070 0.282 -0.014 0.049
0.075 0.071 -0.020 2.285 -0.118 -0.014 0.284 -0.082
-0.016 -0.015 0.070 -0.118 2.457 0.049 -0.082 0.412
0.066 0.030 0.282 -0.014 0.049 0.039 -0.004 0.014
0.030 0.014 -0.014 0.284 -0.082 -0.004 0.041 -0.023
-0.006 -0.003 0.049 -0.082 0.412 0.014 -0.023 0.077
------------------------ 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 -0.32725 1002.07013 -124.15664 -58.65506 -26.97529 -579.14504
Hartree 735.73040 1415.91778 695.56079 -60.36277 -13.73876 -424.30851
E(xc) -204.20434 -203.45943 -204.47481 0.08237 -0.00838 -0.28360
Local -1313.29212 -2968.54339 -1168.54062 127.78173 39.48104 993.02004
n-local 17.17208 16.31715 15.67913 0.35188 -0.47602 -0.11991
augment 7.09661 6.35162 8.32981 -0.65648 0.13939 0.35805
Kinetic 747.52323 720.66972 767.11311 -8.29525 1.59574 10.24181
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7683317 -3.1433682 -2.9561728 0.2464212 0.0177263 -0.2371567
in kB -4.4353582 -5.0362333 -4.7363131 0.3948104 0.0284007 -0.3799670
external PRESSURE = -4.7359682 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
-----------------------------------------------------------------------------------------------
-.319E+02 0.186E+03 0.633E+02 0.338E+02 -.206E+03 -.723E+02 -.188E+01 0.192E+02 0.896E+01 0.102E-04 -.421E-03 0.151E-03
-.597E+02 -.437E+02 0.134E+03 0.549E+02 0.395E+02 -.148E+03 0.479E+01 0.417E+01 0.140E+02 0.437E-03 0.259E-03 -.859E-05
0.129E+02 0.468E+02 -.126E+03 0.127E+01 -.472E+02 0.134E+03 -.143E+02 0.482E+00 -.737E+01 -.374E-03 -.354E-03 0.145E-03
0.110E+03 -.152E+03 0.251E+02 -.142E+03 0.152E+03 -.452E+02 0.318E+02 -.873E+00 0.201E+02 -.423E-03 0.749E-03 0.184E-03
0.118E+03 0.132E+03 -.182E+01 -.121E+03 -.134E+03 0.149E+01 0.264E+01 0.203E+01 0.296E+00 -.463E-03 -.731E-03 -.632E-04
-.163E+03 0.638E+02 0.180E+02 0.166E+03 -.647E+02 -.175E+02 -.358E+01 0.888E+00 -.481E+00 0.520E-03 -.340E-03 0.139E-03
0.792E+02 -.255E+02 -.147E+03 -.807E+02 0.269E+02 0.150E+03 0.157E+01 -.134E+01 -.321E+01 -.386E-03 0.905E-03 0.147E-03
-.205E+02 -.144E+03 0.446E+02 0.199E+02 0.148E+03 -.448E+02 0.711E+00 -.339E+01 0.193E+00 -.565E-04 0.684E-03 0.807E-05
0.121E+02 0.425E+02 -.252E+02 -.123E+02 -.451E+02 0.269E+02 0.189E+00 0.263E+01 -.175E+01 -.573E-04 -.915E-04 0.229E-04
0.443E+02 0.123E+02 0.284E+02 -.467E+02 -.121E+02 -.303E+02 0.242E+01 -.232E+00 0.200E+01 -.506E-04 -.642E-04 0.370E-04
-.338E+02 0.269E+02 0.331E+02 0.354E+02 -.285E+02 -.354E+02 -.157E+01 0.162E+01 0.229E+01 0.540E-04 -.713E-04 -.200E-04
-.420E+02 0.144E+01 -.317E+02 0.438E+02 -.944E+00 0.342E+02 -.178E+01 -.501E+00 -.254E+01 0.779E-04 -.292E-04 0.469E-04
0.479E+02 0.310E+01 -.207E+02 -.510E+02 -.362E+01 0.212E+02 0.312E+01 0.482E+00 -.494E+00 -.516E-04 0.202E-04 0.299E-04
-.129E+02 -.120E+02 -.467E+02 0.145E+02 0.126E+02 0.494E+02 -.162E+01 -.611E+00 -.264E+01 0.214E-06 0.628E-04 0.790E-04
0.300E+02 -.233E+02 0.232E+02 -.331E+02 0.240E+02 -.239E+02 0.305E+01 -.678E+00 0.595E+00 0.300E-04 0.778E-04 0.157E-05
-.244E+02 -.266E+02 0.291E+02 0.263E+02 0.280E+02 -.312E+02 -.186E+01 -.136E+01 0.211E+01 -.213E-04 0.664E-04 -.135E-05
-.217E+02 -.291E+02 -.243E+02 0.225E+02 0.301E+02 0.269E+02 -.780E+00 -.106E+01 -.269E+01 -.167E-04 0.777E-04 -.264E-05
-.616E+02 -.746E+02 -.516E+01 0.686E+02 0.801E+02 0.501E+01 -.666E+01 -.537E+01 0.168E+00 -.318E-03 -.126E-03 0.300E-04
-----------------------------------------------------------------------------------------------
-.164E+02 -.161E+02 -.295E+02 0.853E-13 -.711E-13 -.844E-13 0.163E+02 0.161E+02 0.296E+02 -.109E-02 0.676E-03 0.925E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67715 2.40378 4.72361 0.035135 0.048536 -0.000205
5.51634 4.75201 3.68324 -0.010846 0.017352 -0.028058
3.33465 3.79652 6.58240 -0.070930 0.089785 0.070224
2.70107 6.44267 6.19480 -0.374314 -0.327439 0.092600
3.28397 2.49004 5.59113 -0.016396 -0.064437 -0.036653
5.98433 3.31357 4.30913 -0.027930 -0.037019 0.002119
2.64915 5.14917 7.22816 0.035090 0.073711 -0.117908
5.29671 6.37981 3.74284 0.099832 0.027984 0.003801
3.19303 1.25264 6.41532 -0.003740 0.036723 -0.008821
2.13207 2.60224 4.65004 0.024604 0.003600 0.024019
6.71166 2.56532 3.25455 0.018570 -0.015781 -0.000153
6.82825 3.55489 5.51462 -0.004762 -0.000793 -0.003506
1.20121 4.91127 7.45872 0.010147 -0.037991 0.017719
3.41234 5.44343 8.47109 -0.018316 0.006488 0.033626
3.87576 6.70379 3.45674 -0.043247 0.008950 -0.040770
6.18317 7.02955 2.73627 0.009211 0.004219 -0.006333
5.65565 6.90578 5.10231 -0.026714 -0.014377 -0.015524
3.46435 7.02870 6.19561 0.364607 0.180489 0.013821
-----------------------------------------------------------------------------------
total drift: -0.010739 -0.000518 0.015976
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4060388586 eV
energy without entropy= -90.4210956708 energy(sigma->0) = -90.41105780
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.238 2.970 0.005 4.213
2 1.232 2.981 0.005 4.217
3 1.235 2.976 0.004 4.215
4 1.244 2.950 0.011 4.205
5 0.671 0.956 0.306 1.934
6 0.671 0.957 0.308 1.937
7 0.673 0.958 0.298 1.929
8 0.687 0.979 0.206 1.871
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.152
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.156 0.006 0.000 0.162
--------------------------------------------------
tot 9.17 15.74 1.14 26.06
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 162.353
User time (sec): 161.545
System time (sec): 0.808
Elapsed time (sec): 162.472
Maximum memory used (kb): 894372.
Average memory used (kb): N/A
Minor page faults: 175489
Major page faults: 0
Voluntary context switches: 2515