iterations/neb0_image07_iter256_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 08:27:15
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 0.477 0.216 0.501- 5 1.64 6 1.65
2 0.585 0.453 0.429- 6 1.63 8 1.64
3 0.313 0.353 0.667- 7 1.64 5 1.65
4 0.350 0.563 0.502- 8 1.65 7 1.65
5 0.336 0.212 0.585- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.614 0.295 0.455- 11 1.49 12 1.49 2 1.63 1 1.65
7 0.291 0.514 0.647- 13 1.49 14 1.49 3 1.64 4 1.65
8 0.496 0.592 0.431- 17 1.49 16 1.49 2 1.64 4 1.65
9 0.342 0.104 0.685- 5 1.48
10 0.227 0.192 0.486- 5 1.49
11 0.661 0.235 0.327- 6 1.49
12 0.717 0.283 0.562- 6 1.49
13 0.145 0.544 0.646- 7 1.49
14 0.364 0.582 0.758- 7 1.49
15 0.338 0.929 0.501- 18 0.75
16 0.471 0.635 0.291- 8 1.49
17 0.570 0.695 0.509- 8 1.49
18 0.310 0.879 0.549- 15 0.75
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)
0.477179690 0.215640150 0.501256380
0.585018240 0.453435730 0.429133350
0.313494570 0.352627220 0.666943540
0.350463840 0.562692020 0.501648520
0.336249370 0.211642630 0.584662690
0.614023910 0.294671540 0.454773110
0.291184540 0.513619840 0.647179010
0.496239230 0.591568730 0.431027090
0.342357840 0.103604380 0.685358040
0.226882790 0.191618580 0.485719020
0.661433490 0.234685000 0.327251660
0.716642830 0.283083000 0.562151160
0.145484670 0.543762900 0.646308390
0.363951400 0.581825290 0.758112400
0.337949840 0.928842810 0.500612220
0.471453130 0.635297840 0.290953340
0.570040000 0.694624400 0.508542170
0.310036440 0.879275760 0.549425610
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)
0.47717969 0.21564015 0.50125638
0.58501824 0.45343573 0.42913335
0.31349457 0.35262722 0.66694354
0.35046384 0.56269202 0.50164852
0.33624937 0.21164263 0.58466269
0.61402391 0.29467154 0.45477311
0.29118454 0.51361984 0.64717901
0.49623923 0.59156873 0.43102709
0.34235784 0.10360438 0.68535804
0.22688279 0.19161858 0.48571902
0.66143349 0.23468500 0.32725166
0.71664283 0.28308300 0.56215116
0.14548467 0.54376290 0.64630839
0.36395140 0.58182529 0.75811240
0.33794984 0.92884281 0.50061222
0.47145313 0.63529784 0.29095334
0.57004000 0.69462440 0.50854217
0.31003644 0.87927576 0.54942561
position of ions in cartesian coordinates (Angst):
4.77179690 2.15640150 5.01256380
5.85018240 4.53435730 4.29133350
3.13494570 3.52627220 6.66943540
3.50463840 5.62692020 5.01648520
3.36249370 2.11642630 5.84662690
6.14023910 2.94671540 4.54773110
2.91184540 5.13619840 6.47179010
4.96239230 5.91568730 4.31027090
3.42357840 1.03604380 6.85358040
2.26882790 1.91618580 4.85719020
6.61433490 2.34685000 3.27251660
7.16642830 2.83083000 5.62151160
1.45484670 5.43762900 6.46308390
3.63951400 5.81825290 7.58112400
3.37949840 9.28842810 5.00612220
4.71453130 6.35297840 2.90953340
5.70040000 6.94624400 5.08542170
3.10036440 8.79275760 5.49425610
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1345
Maximum index for augmentation-charges 4060 (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 : 632
total energy-change (2. order) : 0.3720042E+03 (-0.1432585E+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 = 1096.41320764
-Hartree energ DENC = -2886.95486323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16486824
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00645172
eigenvalues EBANDS = -270.35025303
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 372.00422934 eV
energy without entropy = 371.99777762 energy(sigma->0) = 372.00207876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3682348E+03 (-0.3565839E+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 = 1096.41320764
-Hartree energ DENC = -2886.95486323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16486824
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00922190
eigenvalues EBANDS = -638.58778548
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.76946707 eV
energy without entropy = 3.76024516 energy(sigma->0) = 3.76639310
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.1004735E+03 (-0.1001493E+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 = 1096.41320764
-Hartree energ DENC = -2886.95486323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16486824
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01453579
eigenvalues EBANDS = -739.06658284
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.70401640 eV
energy without entropy = -96.71855219 energy(sigma->0) = -96.70886166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4502077E+01 (-0.4490927E+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 = 1096.41320764
-Hartree energ DENC = -2886.95486323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16486824
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01719282
eigenvalues EBANDS = -743.57131692
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.20609346 eV
energy without entropy = -101.22328628 energy(sigma->0) = -101.21182440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8828363E-01 (-0.8823477E-01)
number of electron 49.9999964 magnetization
augmentation part 2.7028206 magnetization
Broyden mixing:
rms(total) = 0.22758E+01 rms(broyden)= 0.22749E+01
rms(prec ) = 0.27782E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.41320764
-Hartree energ DENC = -2886.95486323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16486824
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01692090
eigenvalues EBANDS = -743.65932864
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.29437709 eV
energy without entropy = -101.31129799 energy(sigma->0) = -101.30001739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8675019E+01 (-0.3094161E+01)
number of electron 49.9999970 magnetization
augmentation part 2.1345566 magnetization
Broyden mixing:
rms(total) = 0.11893E+01 rms(broyden)= 0.11890E+01
rms(prec ) = 0.13213E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1932
1.1932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.41320764
-Hartree energ DENC = -2989.05243630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.99522483
PAW double counting = 3164.40580140 -3102.80351195
entropy T*S EENTRO = 0.01832698
eigenvalues EBANDS = -638.23112200
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.61935820 eV
energy without entropy = -92.63768518 energy(sigma->0) = -92.62546720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8577403E+00 (-0.1733610E+00)
number of electron 49.9999970 magnetization
augmentation part 2.0478625 magnetization
Broyden mixing:
rms(total) = 0.48073E+00 rms(broyden)= 0.48067E+00
rms(prec ) = 0.58429E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2796
1.1154 1.4437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.41320764
-Hartree energ DENC = -3015.77373030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.17881617
PAW double counting = 4889.90246821 -4828.43111634
entropy T*S EENTRO = 0.01651991
eigenvalues EBANDS = -612.70293440
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.76161791 eV
energy without entropy = -91.77813781 energy(sigma->0) = -91.76712454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3760970E+00 (-0.5380987E-01)
number of electron 49.9999970 magnetization
augmentation part 2.0671859 magnetization
Broyden mixing:
rms(total) = 0.16237E+00 rms(broyden)= 0.16236E+00
rms(prec ) = 0.22156E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4732
2.1946 1.1124 1.1124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.41320764
-Hartree energ DENC = -3031.39276220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.47439779
PAW double counting = 5667.27066525 -5605.81171482
entropy T*S EENTRO = 0.01461956
eigenvalues EBANDS = -597.98908532
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.38552091 eV
energy without entropy = -91.40014047 energy(sigma->0) = -91.39039410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8259068E-01 (-0.1299644E-01)
number of electron 49.9999970 magnetization
augmentation part 2.0690937 magnetization
Broyden mixing:
rms(total) = 0.42084E-01 rms(broyden)= 0.42063E-01
rms(prec ) = 0.85328E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5803
2.4447 1.0968 1.0968 1.6829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.41320764
-Hartree energ DENC = -3047.15993434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47408263
PAW double counting = 5970.43325295 -5909.02875947
entropy T*S EENTRO = 0.01422240
eigenvalues EBANDS = -583.08415323
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30293023 eV
energy without entropy = -91.31715263 energy(sigma->0) = -91.30767103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 757
total energy-change (2. order) : 0.9086460E-02 (-0.4311767E-02)
number of electron 49.9999970 magnetization
augmentation part 2.0587922 magnetization
Broyden mixing:
rms(total) = 0.29704E-01 rms(broyden)= 0.29693E-01
rms(prec ) = 0.52934E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6610
2.5034 2.5034 0.9602 1.1689 1.1689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.41320764
-Hartree energ DENC = -3057.05984705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86034213
PAW double counting = 5984.19955264 -5922.80895872
entropy T*S EENTRO = 0.01460864
eigenvalues EBANDS = -573.54790024
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29384377 eV
energy without entropy = -91.30845240 energy(sigma->0) = -91.29871331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4661966E-02 (-0.1358771E-02)
number of electron 49.9999970 magnetization
augmentation part 2.0664266 magnetization
Broyden mixing:
rms(total) = 0.15520E-01 rms(broyden)= 0.15510E-01
rms(prec ) = 0.30483E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6461
2.7794 1.9079 1.9079 0.9577 1.1617 1.1617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.41320764
-Hartree energ DENC = -3058.44946605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76730606
PAW double counting = 5899.62391725 -5838.18466400
entropy T*S EENTRO = 0.01473737
eigenvalues EBANDS = -572.11869520
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29850573 eV
energy without entropy = -91.31324310 energy(sigma->0) = -91.30341819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.2822914E-02 (-0.2766750E-03)
number of electron 49.9999970 magnetization
augmentation part 2.0654248 magnetization
Broyden mixing:
rms(total) = 0.92803E-02 rms(broyden)= 0.92796E-02
rms(prec ) = 0.18396E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8090
3.7407 2.5310 2.1022 1.1546 1.1546 0.9516 1.0283
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.41320764
-Hartree energ DENC = -3061.44028162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87702870
PAW double counting = 5925.14234817 -5863.70508702
entropy T*S EENTRO = 0.01460710
eigenvalues EBANDS = -569.23830282
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30132865 eV
energy without entropy = -91.31593575 energy(sigma->0) = -91.30619768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.3805081E-02 (-0.1716469E-03)
number of electron 49.9999970 magnetization
augmentation part 2.0636408 magnetization
Broyden mixing:
rms(total) = 0.50884E-02 rms(broyden)= 0.50856E-02
rms(prec ) = 0.93870E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7476
3.7810 2.3132 2.3132 0.9440 1.1564 1.1564 1.1582 1.1582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.41320764
-Hartree energ DENC = -3063.20375052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89122750
PAW double counting = 5921.42237673 -5859.98257432
entropy T*S EENTRO = 0.01461603
eigenvalues EBANDS = -567.49538799
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30513373 eV
energy without entropy = -91.31974975 energy(sigma->0) = -91.31000573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 722
total energy-change (2. order) :-0.3271087E-02 (-0.9448638E-04)
number of electron 49.9999970 magnetization
augmentation part 2.0652464 magnetization
Broyden mixing:
rms(total) = 0.46870E-02 rms(broyden)= 0.46846E-02
rms(prec ) = 0.72191E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8937
5.3343 2.5412 2.4147 1.4766 0.9236 1.0745 1.0745 1.1022 1.1022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.41320764
-Hartree energ DENC = -3063.45607420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88257712
PAW double counting = 5922.30526809 -5860.86494928
entropy T*S EENTRO = 0.01484982
eigenvalues EBANDS = -567.23843520
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30840481 eV
energy without entropy = -91.32325463 energy(sigma->0) = -91.31335475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1547693E-02 (-0.4133441E-04)
number of electron 49.9999970 magnetization
augmentation part 2.0638536 magnetization
Broyden mixing:
rms(total) = 0.33318E-02 rms(broyden)= 0.33302E-02
rms(prec ) = 0.48671E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8703
5.8533 2.7395 2.1679 1.9913 1.1346 1.1346 0.9435 0.9435 0.8972 0.8972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.41320764
-Hartree energ DENC = -3063.86984456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89369797
PAW double counting = 5928.32215881 -5866.88619884
entropy T*S EENTRO = 0.01482586
eigenvalues EBANDS = -566.83295057
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30995251 eV
energy without entropy = -91.32477836 energy(sigma->0) = -91.31489446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.8181737E-03 (-0.1574004E-04)
number of electron 49.9999970 magnetization
augmentation part 2.0639084 magnetization
Broyden mixing:
rms(total) = 0.11315E-02 rms(broyden)= 0.11297E-02
rms(prec ) = 0.22650E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0027
6.8306 3.1889 2.5534 1.9187 1.2817 1.1714 1.1714 0.9491 0.9769 0.9938
0.9938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.41320764
-Hartree energ DENC = -3063.80711208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88544314
PAW double counting = 5925.27622527 -5863.83866795
entropy T*S EENTRO = 0.01475265
eigenvalues EBANDS = -566.88977053
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31077068 eV
energy without entropy = -91.32552333 energy(sigma->0) = -91.31568823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 695
total energy-change (2. order) :-0.8950079E-03 (-0.1363261E-04)
number of electron 49.9999970 magnetization
augmentation part 2.0639467 magnetization
Broyden mixing:
rms(total) = 0.16368E-02 rms(broyden)= 0.16362E-02
rms(prec ) = 0.21351E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9820
7.0249 3.3997 2.5565 2.1416 1.5788 0.9944 0.9944 1.1438 1.1438 0.9172
0.9447 0.9447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.41320764
-Hartree energ DENC = -3063.79641657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88462676
PAW double counting = 5925.46954057 -5864.03127795
entropy T*S EENTRO = 0.01470419
eigenvalues EBANDS = -566.90120152
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31166569 eV
energy without entropy = -91.32636987 energy(sigma->0) = -91.31656708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1977823E-03 (-0.1736844E-05)
number of electron 49.9999970 magnetization
augmentation part 2.0639874 magnetization
Broyden mixing:
rms(total) = 0.91877E-03 rms(broyden)= 0.91868E-03
rms(prec ) = 0.11827E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9930
7.1835 3.6614 2.4597 2.4597 1.6496 1.1007 1.1007 1.1308 1.1308 1.1047
1.1047 0.9111 0.9111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.41320764
-Hartree energ DENC = -3063.75861632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88205049
PAW double counting = 5923.74740219 -5862.30869593
entropy T*S EENTRO = 0.01474341
eigenvalues EBANDS = -566.93710616
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31186347 eV
energy without entropy = -91.32660688 energy(sigma->0) = -91.31677794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 625
total energy-change (2. order) :-0.1271780E-03 (-0.4458247E-05)
number of electron 49.9999970 magnetization
augmentation part 2.0639642 magnetization
Broyden mixing:
rms(total) = 0.68862E-03 rms(broyden)= 0.68758E-03
rms(prec ) = 0.89498E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0041
7.4460 4.2250 2.5127 2.5127 1.9370 1.1268 1.1268 1.1351 1.1351 1.0849
1.0006 1.0006 0.9185 0.8951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.41320764
-Hartree energ DENC = -3063.74239632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88139848
PAW double counting = 5923.59959280 -5862.16085555
entropy T*S EENTRO = 0.01477106
eigenvalues EBANDS = -566.95285995
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31199065 eV
energy without entropy = -91.32676171 energy(sigma->0) = -91.31691433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.3408252E-04 (-0.5012387E-06)
number of electron 49.9999970 magnetization
augmentation part 2.0639162 magnetization
Broyden mixing:
rms(total) = 0.26408E-03 rms(broyden)= 0.26397E-03
rms(prec ) = 0.35773E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0132
7.7686 4.5823 2.7716 2.5122 1.9216 1.0888 1.0888 1.2469 1.1686 1.1686
1.0012 1.0012 1.0228 0.9550 0.8991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.41320764
-Hartree energ DENC = -3063.74898229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88218442
PAW double counting = 5923.90770636 -5862.46908487
entropy T*S EENTRO = 0.01474898
eigenvalues EBANDS = -566.94695617
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31202473 eV
energy without entropy = -91.32677371 energy(sigma->0) = -91.31694106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 434
total energy-change (2. order) :-0.1994762E-04 (-0.2948597E-06)
number of electron 49.9999970 magnetization
augmentation part 2.0638870 magnetization
Broyden mixing:
rms(total) = 0.17507E-03 rms(broyden)= 0.17499E-03
rms(prec ) = 0.23517E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0232
7.8974 4.7836 2.7893 2.5650 1.9763 1.9763 1.1303 1.1303 1.1296 1.1296
1.0722 1.0722 0.9293 0.9293 0.9302 0.9302
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.41320764
-Hartree energ DENC = -3063.75283070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88248697
PAW double counting = 5923.93004848 -5862.49157463
entropy T*S EENTRO = 0.01475222
eigenvalues EBANDS = -566.94328585
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31204468 eV
energy without entropy = -91.32679690 energy(sigma->0) = -91.31696209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1195703E-04 (-0.1719769E-06)
number of electron 49.9999970 magnetization
augmentation part 2.0638840 magnetization
Broyden mixing:
rms(total) = 0.90053E-04 rms(broyden)= 0.89964E-04
rms(prec ) = 0.11870E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9815
7.9766 4.8551 2.9081 2.4667 2.3468 1.9496 1.1024 1.1024 1.1412 1.1412
0.9572 0.9572 1.0601 1.0601 0.9254 0.9254 0.8108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.41320764
-Hartree energ DENC = -3063.75458685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88263145
PAW double counting = 5924.03846015 -5862.60011381
entropy T*S EENTRO = 0.01474584
eigenvalues EBANDS = -566.94155224
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31205664 eV
energy without entropy = -91.32680247 energy(sigma->0) = -91.31697191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.1224570E-05 (-0.8330033E-07)
number of electron 49.9999970 magnetization
augmentation part 2.0638840 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.41320764
-Hartree energ DENC = -3063.75437818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88263229
PAW double counting = 5924.03438400 -5862.59602821
entropy T*S EENTRO = 0.01474230
eigenvalues EBANDS = -566.94176889
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31205786 eV
energy without entropy = -91.32680016 energy(sigma->0) = -91.31697196
--------------------------------------------------------------------------------------------------------
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 -79.6916 2 -79.7258 3 -79.6883 4 -79.7356 5 -93.1072
6 -93.1489 7 -93.1286 8 -93.1653 9 -39.6743 10 -39.6589
11 -39.6500 12 -39.6235 13 -39.6771 14 -39.6998 15 -40.5724
16 -39.6995 17 -39.7097 18 -40.5616
E-fermi : -5.7000 XC(G=0): -2.5824 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3378 2.00000
2 -23.7984 2.00000
3 -23.7922 2.00000
4 -23.2393 2.00000
5 -14.2971 2.00000
6 -13.1134 2.00000
7 -13.0150 2.00000
8 -11.0744 2.00000
9 -10.3323 2.00000
10 -9.6210 2.00000
11 -9.3638 2.00000
12 -9.2852 2.00000
13 -9.1876 2.00000
14 -9.0282 2.00000
15 -8.7154 2.00000
16 -8.6455 2.00000
17 -8.1537 2.00000
18 -7.5780 2.00000
19 -7.5277 2.00000
20 -7.2365 2.00000
21 -7.0509 2.00000
22 -6.8388 2.00000
23 -6.2243 2.00132
24 -6.1400 2.00795
25 -5.8607 1.98193
26 0.1699 0.00000
27 0.3667 0.00000
28 0.5372 0.00000
29 0.6099 0.00000
30 0.7846 0.00000
31 1.2087 0.00000
32 1.3676 0.00000
33 1.5062 0.00000
34 1.5712 0.00000
35 1.8209 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3383 2.00000
2 -23.7988 2.00000
3 -23.7927 2.00000
4 -23.2397 2.00000
5 -14.2973 2.00000
6 -13.1137 2.00000
7 -13.0156 2.00000
8 -11.0748 2.00000
9 -10.3309 2.00000
10 -9.6224 2.00000
11 -9.3641 2.00000
12 -9.2856 2.00000
13 -9.1899 2.00000
14 -9.0284 2.00000
15 -8.7145 2.00000
16 -8.6467 2.00000
17 -8.1538 2.00000
18 -7.5792 2.00000
19 -7.5290 2.00000
20 -7.2369 2.00000
21 -7.0518 2.00000
22 -6.8397 2.00000
23 -6.2246 2.00131
24 -6.1381 2.00824
25 -5.8665 1.99582
26 0.3105 0.00000
27 0.3358 0.00000
28 0.5173 0.00000
29 0.7506 0.00000
30 0.7952 0.00000
31 0.9279 0.00000
32 1.3344 0.00000
33 1.4596 0.00000
34 1.5435 0.00000
35 1.7804 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3384 2.00000
2 -23.7989 2.00000
3 -23.7926 2.00000
4 -23.2397 2.00000
5 -14.2967 2.00000
6 -13.1150 2.00000
7 -13.0166 2.00000
8 -11.0735 2.00000
9 -10.2632 2.00000
10 -9.7203 2.00000
11 -9.4884 2.00000
12 -9.2710 2.00000
13 -9.1767 2.00000
14 -8.8745 2.00000
15 -8.7132 2.00000
16 -8.6511 2.00000
17 -8.1644 2.00000
18 -7.5789 2.00000
19 -7.5284 2.00000
20 -7.2325 2.00000
21 -7.0555 2.00000
22 -6.8573 2.00000
23 -6.2238 2.00134
24 -6.1397 2.00800
25 -5.8613 1.98327
26 0.2536 0.00000
27 0.3321 0.00000
28 0.5070 0.00000
29 0.6274 0.00000
30 0.9639 0.00000
31 0.9948 0.00000
32 1.3782 0.00000
33 1.5931 0.00000
34 1.6662 0.00000
35 1.8121 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3382 2.00000
2 -23.7989 2.00000
3 -23.7927 2.00000
4 -23.2397 2.00000
5 -14.2973 2.00000
6 -13.1137 2.00000
7 -13.0153 2.00000
8 -11.0749 2.00000
9 -10.3323 2.00000
10 -9.6217 2.00000
11 -9.3644 2.00000
12 -9.2858 2.00000
13 -9.1879 2.00000
14 -9.0292 2.00000
15 -8.7162 2.00000
16 -8.6454 2.00000
17 -8.1546 2.00000
18 -7.5784 2.00000
19 -7.5285 2.00000
20 -7.2367 2.00000
21 -7.0505 2.00000
22 -6.8396 2.00000
23 -6.2267 2.00125
24 -6.1399 2.00797
25 -5.8626 1.98652
26 0.2440 0.00000
27 0.4991 0.00000
28 0.5146 0.00000
29 0.7073 0.00000
30 0.7299 0.00000
31 0.8012 0.00000
32 1.3458 0.00000
33 1.4838 0.00000
34 1.6896 0.00000
35 1.8073 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3382 2.00000
2 -23.7989 2.00000
3 -23.7927 2.00000
4 -23.2398 2.00000
5 -14.2967 2.00000
6 -13.1149 2.00000
7 -13.0167 2.00000
8 -11.0736 2.00000
9 -10.2613 2.00000
10 -9.7204 2.00000
11 -9.4889 2.00000
12 -9.2719 2.00000
13 -9.1782 2.00000
14 -8.8736 2.00000
15 -8.7120 2.00000
16 -8.6518 2.00000
17 -8.1640 2.00000
18 -7.5791 2.00000
19 -7.5286 2.00000
20 -7.2323 2.00000
21 -7.0560 2.00000
22 -6.8575 2.00000
23 -6.2235 2.00135
24 -6.1373 2.00837
25 -5.8661 1.99496
26 0.3514 0.00000
27 0.3865 0.00000
28 0.5242 0.00000
29 0.6090 0.00000
30 0.9459 0.00000
31 1.0358 0.00000
32 1.3731 0.00000
33 1.4208 0.00000
34 1.5447 0.00000
35 1.6813 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3383 2.00000
2 -23.7989 2.00000
3 -23.7926 2.00000
4 -23.2397 2.00000
5 -14.2967 2.00000
6 -13.1149 2.00000
7 -13.0166 2.00000
8 -11.0736 2.00000
9 -10.2629 2.00000
10 -9.7203 2.00000
11 -9.4886 2.00000
12 -9.2711 2.00000
13 -9.1769 2.00000
14 -8.8744 2.00000
15 -8.7134 2.00000
16 -8.6505 2.00000
17 -8.1648 2.00000
18 -7.5787 2.00000
19 -7.5281 2.00000
20 -7.2320 2.00000
21 -7.0547 2.00000
22 -6.8575 2.00000
23 -6.2255 2.00129
24 -6.1388 2.00814
25 -5.8623 1.98596
26 0.2618 0.00000
27 0.3604 0.00000
28 0.5760 0.00000
29 0.6985 0.00000
30 0.9398 0.00000
31 1.0654 0.00000
32 1.2871 0.00000
33 1.4849 0.00000
34 1.4951 0.00000
35 1.7442 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3383 2.00000
2 -23.7990 2.00000
3 -23.7926 2.00000
4 -23.2396 2.00000
5 -14.2974 2.00000
6 -13.1137 2.00000
7 -13.0155 2.00000
8 -11.0748 2.00000
9 -10.3305 2.00000
10 -9.6225 2.00000
11 -9.3642 2.00000
12 -9.2856 2.00000
13 -9.1897 2.00000
14 -9.0290 2.00000
15 -8.7145 2.00000
16 -8.6461 2.00000
17 -8.1543 2.00000
18 -7.5792 2.00000
19 -7.5287 2.00000
20 -7.2364 2.00000
21 -7.0509 2.00000
22 -6.8396 2.00000
23 -6.2265 2.00125
24 -6.1371 2.00839
25 -5.8678 1.99862
26 0.2906 0.00000
27 0.4144 0.00000
28 0.5356 0.00000
29 0.7819 0.00000
30 0.8954 0.00000
31 0.9564 0.00000
32 1.1344 0.00000
33 1.4493 0.00000
34 1.6329 0.00000
35 1.6945 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3379 2.00000
2 -23.7986 2.00000
3 -23.7922 2.00000
4 -23.2393 2.00000
5 -14.2966 2.00000
6 -13.1147 2.00000
7 -13.0165 2.00000
8 -11.0731 2.00000
9 -10.2609 2.00000
10 -9.7200 2.00000
11 -9.4888 2.00000
12 -9.2715 2.00000
13 -9.1781 2.00000
14 -8.8733 2.00000
15 -8.7116 2.00000
16 -8.6509 2.00000
17 -8.1641 2.00000
18 -7.5788 2.00000
19 -7.5278 2.00000
20 -7.2310 2.00000
21 -7.0547 2.00000
22 -6.8566 2.00000
23 -6.2248 2.00131
24 -6.1357 2.00862
25 -5.8670 1.99681
26 0.3132 0.00000
27 0.4133 0.00000
28 0.5454 0.00000
29 0.6417 0.00000
30 1.0728 0.00000
31 1.2052 0.00000
32 1.3402 0.00000
33 1.4578 0.00000
34 1.5326 0.00000
35 1.6870 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.682 -16.764 -0.035 -0.019 0.003 0.044 0.023 -0.004
-16.764 20.571 0.045 0.024 -0.004 -0.056 -0.030 0.005
-0.035 0.045 -10.245 0.013 -0.038 12.655 -0.017 0.051
-0.019 0.024 0.013 -10.249 0.062 -0.017 12.660 -0.084
0.003 -0.004 -0.038 0.062 -10.351 0.051 -0.084 12.796
0.044 -0.056 12.655 -0.017 0.051 -15.550 0.023 -0.068
0.023 -0.030 -0.017 12.660 -0.084 0.023 -15.557 0.112
-0.004 0.005 0.051 -0.084 12.796 -0.068 0.112 -15.741
total augmentation occupancy for first ion, spin component: 1
3.018 0.577 0.124 0.064 -0.014 0.050 0.026 -0.005
0.577 0.140 0.114 0.059 -0.009 0.023 0.012 -0.002
0.124 0.114 2.257 -0.028 0.074 0.274 -0.018 0.052
0.064 0.059 -0.028 2.290 -0.121 -0.018 0.284 -0.085
-0.014 -0.009 0.074 -0.121 2.480 0.052 -0.085 0.422
0.050 0.023 0.274 -0.018 0.052 0.037 -0.005 0.015
0.026 0.012 -0.018 0.284 -0.085 -0.005 0.041 -0.024
-0.005 -0.002 0.052 -0.085 0.422 0.015 -0.024 0.080
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 287.42456 1229.72770 -420.74112 -100.54069 -152.15611 -677.64209
Hartree 952.49131 1681.06314 430.19726 -70.71935 -94.99861 -440.99431
E(xc) -204.57348 -204.06055 -204.93705 -0.02547 -0.17953 -0.59587
Local -1816.23208 -3469.42595 -600.36002 170.34235 239.20516 1095.60505
n-local 14.68011 14.28868 15.43374 -0.04802 0.26560 0.87799
augment 7.54773 6.99459 8.00492 0.04957 0.20216 0.69885
Kinetic 748.28832 731.82636 761.91141 0.72961 7.72037 21.68152
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8404733 -2.0529788 -2.9577898 -0.2120002 0.0590479 -0.3688616
in kB -4.5509420 -3.2892362 -4.7389038 -0.3396619 0.0946052 -0.5909816
external PRESSURE = -4.1930273 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
-----------------------------------------------------------------------------------------------
-.439E+02 0.181E+03 0.527E+02 0.452E+02 -.195E+03 -.603E+02 -.990E+00 0.144E+02 0.747E+01 0.118E-03 -.183E-03 -.170E-03
-.172E+03 -.584E+02 0.978E+02 0.184E+03 0.629E+02 -.103E+03 -.116E+02 -.427E+01 0.550E+01 0.185E-03 0.546E-04 -.163E-03
0.945E+02 0.475E+02 -.194E+03 -.943E+02 -.523E+02 0.213E+03 -.290E+00 0.460E+01 -.199E+02 -.377E-03 0.151E-03 0.127E-03
0.128E+03 -.135E+03 0.782E+02 -.145E+03 0.139E+03 -.927E+02 0.169E+02 -.371E+01 0.145E+02 0.150E-03 0.203E-03 0.416E-04
0.107E+03 0.143E+03 -.264E+02 -.109E+03 -.146E+03 0.266E+02 0.212E+01 0.276E+01 -.102E+00 0.154E-03 -.467E-03 -.307E-03
-.166E+03 0.851E+02 0.408E+02 0.169E+03 -.864E+02 -.412E+02 -.342E+01 0.111E+01 0.410E+00 -.252E-03 0.453E-03 -.734E-04
0.103E+03 -.104E+03 -.127E+03 -.105E+03 0.106E+03 0.128E+03 0.107E+01 -.160E+01 -.183E+01 -.126E-03 0.499E-03 0.160E-03
-.606E+02 -.156E+03 0.851E+02 0.613E+02 0.159E+03 -.859E+02 -.646E+00 -.320E+01 0.660E+00 0.366E-03 -.376E-03 -.689E-04
0.695E+01 0.384E+02 -.357E+02 -.682E+01 -.408E+02 0.380E+02 -.140E+00 0.238E+01 -.222E+01 -.870E-05 -.452E-04 -.833E-05
0.433E+02 0.199E+02 0.276E+02 -.457E+02 -.203E+02 -.297E+02 0.232E+01 0.427E+00 0.212E+01 0.159E-04 -.164E-04 0.975E-05
-.277E+02 0.242E+02 0.418E+02 0.287E+02 -.255E+02 -.446E+02 -.102E+01 0.128E+01 0.275E+01 -.225E-04 0.272E-04 0.509E-05
-.444E+02 0.117E+02 -.277E+02 0.466E+02 -.119E+02 0.300E+02 -.218E+01 0.240E+00 -.228E+01 -.257E-04 0.316E-04 -.193E-04
0.501E+02 -.173E+02 -.114E+02 -.532E+02 0.179E+02 0.115E+02 0.312E+01 -.638E+00 0.325E-01 0.259E-04 0.220E-05 0.330E-04
-.100E+02 -.282E+02 -.466E+02 0.115E+02 0.296E+02 0.490E+02 -.154E+01 -.143E+01 -.236E+01 -.191E-04 0.300E-04 0.193E-04
0.157E+00 -.631E+01 0.175E+02 0.175E+01 0.959E+01 -.209E+02 -.189E+01 -.333E+01 0.331E+01 0.372E-06 -.317E-04 0.431E-04
0.180E+01 -.248E+02 0.490E+02 -.235E+01 0.257E+02 -.519E+02 0.530E+00 -.937E+00 0.301E+01 0.253E-04 -.867E-05 0.103E-04
-.303E+02 -.402E+02 -.144E+02 0.319E+02 0.424E+02 0.160E+02 -.158E+01 -.222E+01 -.166E+01 -.337E-04 -.264E-04 -.265E-04
0.166E+02 0.102E+02 -.144E+02 -.185E+02 -.136E+02 0.177E+02 0.189E+01 0.335E+01 -.330E+01 0.408E-04 0.387E-04 -.173E-04
-----------------------------------------------------------------------------------------------
-.274E+01 -.922E+01 -.617E+01 -.284E-13 0.213E-13 -.533E-13 0.273E+01 0.919E+01 0.616E+01 0.217E-03 0.337E-03 -.405E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.77180 2.15640 5.01256 0.268913 0.028639 -0.124675
5.85018 4.53436 4.29133 0.001041 0.228957 -0.039940
3.13495 3.52627 6.66944 -0.003068 -0.210850 -0.015335
3.50464 5.62692 5.01649 -0.002655 0.107624 -0.001570
3.36249 2.11643 5.84663 -0.017504 0.166369 0.075861
6.14024 2.94672 4.54773 -0.075865 -0.157820 0.049804
2.91185 5.13620 6.47179 -0.155279 0.121453 0.045642
4.96239 5.91569 4.31027 0.059079 -0.134844 -0.135869
3.42358 1.03604 6.85358 -0.003975 -0.025469 0.077812
2.26883 1.91619 4.85719 -0.040989 -0.019546 0.027025
6.61433 2.34685 3.27252 -0.034065 -0.028416 0.022365
7.16643 2.83083 5.62151 -0.022243 -0.016333 0.000045
1.45485 5.43763 6.46308 0.036351 0.019741 0.041294
3.63951 5.81825 7.58112 -0.045374 0.018584 -0.036980
3.37950 9.28843 5.00612 0.016416 -0.046686 -0.072373
4.71453 6.35298 2.90953 -0.012628 -0.019910 0.054791
5.70040 6.94624 5.08542 0.048275 0.014031 0.037748
3.10036 8.79276 5.49426 -0.016430 -0.045521 -0.005645
-----------------------------------------------------------------------------------
total drift: -0.017801 -0.026890 -0.015943
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3120578597 eV
energy without entropy= -91.3268001628 energy(sigma->0) = -91.31697196
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.234 2.978 0.005 4.217
2 1.232 2.985 0.004 4.221
3 1.237 2.974 0.005 4.216
4 1.239 2.967 0.006 4.212
5 0.674 0.957 0.308 1.939
6 0.670 0.953 0.309 1.933
7 0.674 0.961 0.307 1.943
8 0.673 0.956 0.306 1.935
9 0.153 0.001 0.000 0.154
10 0.152 0.001 0.000 0.153
11 0.152 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 0.152
15 0.157 0.001 0.000 0.159
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 9.17 15.74 1.25 26.16
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.128
User time (sec): 158.320
System time (sec): 0.808
Elapsed time (sec): 159.312
Maximum memory used (kb): 893544.
Average memory used (kb): N/A
Minor page faults: 178926
Major page faults: 0
Voluntary context switches: 3000