./neb0_image00_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 20:29:01
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 0.467 0.250 0.468- 5 1.64 6 1.64
2 0.566 0.477 0.361- 6 1.64 8 1.64
3 0.331 0.384 0.656- 5 1.64 7 1.65
4 0.263 0.649 0.649- 18 0.97 7 1.65
5 0.326 0.257 0.552- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.603 0.333 0.430- 11 1.49 12 1.49 2 1.64 1 1.64
7 0.262 0.509 0.737- 13 1.49 14 1.49 3 1.65 4 1.65
8 0.533 0.638 0.362- 15 1.49 16 1.49 17 1.50 2 1.64
9 0.312 0.131 0.630- 5 1.49
10 0.213 0.275 0.455- 5 1.49
11 0.678 0.253 0.331- 6 1.49
12 0.682 0.358 0.554- 6 1.49
13 0.118 0.480 0.762- 7 1.49
14 0.340 0.524 0.863- 7 1.49
15 0.392 0.660 0.320- 8 1.49
16 0.626 0.707 0.269- 8 1.49
17 0.552 0.694 0.500- 8 1.50
18 0.347 0.694 0.633- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.466605610 0.249532450 0.467903190
0.565896800 0.476961830 0.360670570
0.330770690 0.383789830 0.655598680
0.262512840 0.648817420 0.649420340
0.325594450 0.257054650 0.551676570
0.602857530 0.333228680 0.430148310
0.261980520 0.508963810 0.737254980
0.533008930 0.637908860 0.362114720
0.312240100 0.131235610 0.629975900
0.213336950 0.274655050 0.455226330
0.678241430 0.252543120 0.330843140
0.681707200 0.357593290 0.554269730
0.118105330 0.480340130 0.761694510
0.340426650 0.524152590 0.862996250
0.391871700 0.660413320 0.320010030
0.626123250 0.707181870 0.268640910
0.551847170 0.694161430 0.499902050
0.346959000 0.693984010 0.632711800
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)
0.46660561 0.24953245 0.46790319
0.56589680 0.47696183 0.36067057
0.33077069 0.38378983 0.65559868
0.26251284 0.64881742 0.64942034
0.32559445 0.25705465 0.55167657
0.60285753 0.33322868 0.43014831
0.26198052 0.50896381 0.73725498
0.53300893 0.63790886 0.36211472
0.31224010 0.13123561 0.62997590
0.21333695 0.27465505 0.45522633
0.67824143 0.25254312 0.33084314
0.68170720 0.35759329 0.55426973
0.11810533 0.48034013 0.76169451
0.34042665 0.52415259 0.86299625
0.39187170 0.66041332 0.32001003
0.62612325 0.70718187 0.26864091
0.55184717 0.69416143 0.49990205
0.34695900 0.69398401 0.63271180
position of ions in cartesian coordinates (Angst):
4.66605610 2.49532450 4.67903190
5.65896800 4.76961830 3.60670570
3.30770690 3.83789830 6.55598680
2.62512840 6.48817420 6.49420340
3.25594450 2.57054650 5.51676570
6.02857530 3.33228680 4.30148310
2.61980520 5.08963810 7.37254980
5.33008930 6.37908860 3.62114720
3.12240100 1.31235610 6.29975900
2.13336950 2.74655050 4.55226330
6.78241430 2.52543120 3.30843140
6.81707200 3.57593290 5.54269730
1.18105330 4.80340130 7.61694510
3.40426650 5.24152590 8.62996250
3.91871700 6.60413320 3.20010030
6.26123250 7.07181870 2.68640910
5.51847170 6.94161430 4.99902050
3.46959000 6.93984010 6.32711800
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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 1348
Maximum index for augmentation-charges 4067 (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) : 0.3649222E+03 (-0.1429967E+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 = 834.71749138
-Hartree energ DENC = -2629.28118929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82011103
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00367387
eigenvalues EBANDS = -273.06266659
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 364.92223839 eV
energy without entropy = 364.91856452 energy(sigma->0) = 364.92101376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3622817E+03 (-0.3500643E+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 = 834.71749138
-Hartree energ DENC = -2629.28118929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82011103
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00488186
eigenvalues EBANDS = -635.34554674
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.64056623 eV
energy without entropy = 2.63568437 energy(sigma->0) = 2.63893894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9834732E+02 (-0.9801055E+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 = 834.71749138
-Hartree energ DENC = -2629.28118929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82011103
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02228865
eigenvalues EBANDS = -733.71027057
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.70675080 eV
energy without entropy = -95.72903945 energy(sigma->0) = -95.71418035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4550160E+01 (-0.4538634E+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 = 834.71749138
-Hartree energ DENC = -2629.28118929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82011103
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03022992
eigenvalues EBANDS = -738.26837166
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.25691062 eV
energy without entropy = -100.28714055 energy(sigma->0) = -100.26698726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8979341E-01 (-0.8974975E-01)
number of electron 50.0000056 magnetization
augmentation part 2.6746751 magnetization
Broyden mixing:
rms(total) = 0.22241E+01 rms(broyden)= 0.22231E+01
rms(prec ) = 0.27348E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 834.71749138
-Hartree energ DENC = -2629.28118929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82011103
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02986543
eigenvalues EBANDS = -738.35780058
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.34670403 eV
energy without entropy = -100.37656946 energy(sigma->0) = -100.35665918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8657988E+01 (-0.3111598E+01)
number of electron 50.0000049 magnetization
augmentation part 2.1119204 magnetization
Broyden mixing:
rms(total) = 0.11667E+01 rms(broyden)= 0.11663E+01
rms(prec ) = 0.12994E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1688
1.1688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 834.71749138
-Hartree energ DENC = -2732.48636747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.59966134
PAW double counting = 3107.25062386 -3045.66802867
entropy T*S EENTRO = 0.02582901
eigenvalues EBANDS = -631.76307657
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.68871593 eV
energy without entropy = -91.71454494 energy(sigma->0) = -91.69732560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8103680E+00 (-0.1844191E+00)
number of electron 50.0000048 magnetization
augmentation part 2.0241201 magnetization
Broyden mixing:
rms(total) = 0.48386E+00 rms(broyden)= 0.48379E+00
rms(prec ) = 0.58936E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2639
1.1445 1.3833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 834.71749138
-Hartree energ DENC = -2758.75309247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.69802552
PAW double counting = 4732.66434142 -4671.19496944
entropy T*S EENTRO = 0.02423471
eigenvalues EBANDS = -606.66953026
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.87834795 eV
energy without entropy = -90.90258266 energy(sigma->0) = -90.88642618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3786832E+00 (-0.5526783E-01)
number of electron 50.0000047 magnetization
augmentation part 2.0469538 magnetization
Broyden mixing:
rms(total) = 0.16762E+00 rms(broyden)= 0.16761E+00
rms(prec ) = 0.22704E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4701
2.2063 1.1019 1.1019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 834.71749138
-Hartree energ DENC = -2773.60881031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.93734974
PAW double counting = 5447.63992055 -5386.17140952
entropy T*S EENTRO = 0.02225563
eigenvalues EBANDS = -592.67161343
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.49966477 eV
energy without entropy = -90.52192040 energy(sigma->0) = -90.50708332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8272427E-01 (-0.1377718E-01)
number of electron 50.0000047 magnetization
augmentation part 2.0505308 magnetization
Broyden mixing:
rms(total) = 0.42696E-01 rms(broyden)= 0.42672E-01
rms(prec ) = 0.83503E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5211
2.3677 1.1114 1.1114 1.4940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 834.71749138
-Hartree energ DENC = -2789.44595828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.96763623
PAW double counting = 5756.14584390 -5694.73186480
entropy T*S EENTRO = 0.02136264
eigenvalues EBANDS = -577.72660277
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41694051 eV
energy without entropy = -90.43830315 energy(sigma->0) = -90.42406139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.4392293E-02 (-0.4609383E-02)
number of electron 50.0000047 magnetization
augmentation part 2.0394861 magnetization
Broyden mixing:
rms(total) = 0.31866E-01 rms(broyden)= 0.31852E-01
rms(prec ) = 0.53382E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5389
2.2677 2.2677 0.9150 1.1221 1.1221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 834.71749138
-Hartree energ DENC = -2797.97801380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33147713
PAW double counting = 5790.21550166 -5728.81611214
entropy T*S EENTRO = 0.02068909
eigenvalues EBANDS = -569.53873272
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41254822 eV
energy without entropy = -90.43323731 energy(sigma->0) = -90.41944458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3979063E-02 (-0.6978446E-03)
number of electron 50.0000047 magnetization
augmentation part 2.0419892 magnetization
Broyden mixing:
rms(total) = 0.13497E-01 rms(broyden)= 0.13495E-01
rms(prec ) = 0.31658E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5457
2.6687 1.9495 1.0370 1.1650 1.2272 1.2272
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 834.71749138
-Hartree energ DENC = -2798.80290795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27956740
PAW double counting = 5739.63370928 -5678.20201173
entropy T*S EENTRO = 0.02042440
eigenvalues EBANDS = -568.69795126
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41652728 eV
energy without entropy = -90.43695168 energy(sigma->0) = -90.42333541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.3559948E-02 (-0.6479507E-03)
number of electron 50.0000047 magnetization
augmentation part 2.0461102 magnetization
Broyden mixing:
rms(total) = 0.12282E-01 rms(broyden)= 0.12272E-01
rms(prec ) = 0.22383E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5174
2.6098 2.6098 0.9515 1.1303 1.1303 1.0953 1.0953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 834.71749138
-Hartree energ DENC = -2801.18690959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35253912
PAW double counting = 5738.56552588 -5677.12175963
entropy T*S EENTRO = 0.02000371
eigenvalues EBANDS = -566.40212927
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42008723 eV
energy without entropy = -90.44009093 energy(sigma->0) = -90.42675513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.2772248E-02 (-0.1241454E-03)
number of electron 50.0000047 magnetization
augmentation part 2.0450769 magnetization
Broyden mixing:
rms(total) = 0.75604E-02 rms(broyden)= 0.75595E-02
rms(prec ) = 0.14448E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6340
3.2477 2.5717 1.9350 0.9232 1.0886 1.0886 1.1084 1.1084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 834.71749138
-Hartree energ DENC = -2802.06649959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34104536
PAW double counting = 5719.91331394 -5658.46680462
entropy T*S EENTRO = 0.01991562
eigenvalues EBANDS = -565.51647276
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42285947 eV
energy without entropy = -90.44277510 energy(sigma->0) = -90.42949801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.2896284E-02 (-0.1416554E-03)
number of electron 50.0000047 magnetization
augmentation part 2.0436181 magnetization
Broyden mixing:
rms(total) = 0.61638E-02 rms(broyden)= 0.61604E-02
rms(prec ) = 0.95212E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7135
4.3368 2.4423 2.4163 1.1512 1.1512 1.0543 0.8868 0.9913 0.9913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 834.71749138
-Hartree energ DENC = -2803.43923621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37453131
PAW double counting = 5729.50149817 -5668.05591045
entropy T*S EENTRO = 0.01970964
eigenvalues EBANDS = -564.17899080
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42575576 eV
energy without entropy = -90.44546540 energy(sigma->0) = -90.43232564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1790660E-02 (-0.4034301E-04)
number of electron 50.0000047 magnetization
augmentation part 2.0425732 magnetization
Broyden mixing:
rms(total) = 0.49010E-02 rms(broyden)= 0.48998E-02
rms(prec ) = 0.70791E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7084
4.7965 2.5697 2.4197 1.0564 1.0564 1.1163 1.1163 1.0763 0.9380 0.9380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 834.71749138
-Hartree energ DENC = -2804.00118559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39067589
PAW double counting = 5734.11852658 -5672.67553244
entropy T*S EENTRO = 0.01956883
eigenvalues EBANDS = -563.63224227
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42754642 eV
energy without entropy = -90.44711525 energy(sigma->0) = -90.43406936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1059546E-02 (-0.7003634E-04)
number of electron 50.0000047 magnetization
augmentation part 2.0443916 magnetization
Broyden mixing:
rms(total) = 0.30358E-02 rms(broyden)= 0.30310E-02
rms(prec ) = 0.45346E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8377
5.7442 2.8619 2.6853 1.7037 1.0159 1.0159 1.1301 1.1301 1.0301 1.0301
0.8676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 834.71749138
-Hartree energ DENC = -2803.92854656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37823282
PAW double counting = 5728.97856370 -5667.53144093
entropy T*S EENTRO = 0.01957045
eigenvalues EBANDS = -563.69762802
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42860596 eV
energy without entropy = -90.44817642 energy(sigma->0) = -90.43512945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 655
total energy-change (2. order) :-0.1008753E-02 (-0.1645485E-04)
number of electron 50.0000047 magnetization
augmentation part 2.0445481 magnetization
Broyden mixing:
rms(total) = 0.24883E-02 rms(broyden)= 0.24880E-02
rms(prec ) = 0.31794E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8205
6.2770 2.9370 2.3774 2.1347 0.9948 0.9948 1.1030 1.1030 0.8608 0.9577
1.0531 1.0531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 834.71749138
-Hartree energ DENC = -2803.99711164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37609256
PAW double counting = 5730.04860849 -5668.60177125
entropy T*S EENTRO = 0.01959947
eigenvalues EBANDS = -563.62767491
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42961472 eV
energy without entropy = -90.44921419 energy(sigma->0) = -90.43614787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1912751E-03 (-0.3896385E-05)
number of electron 50.0000047 magnetization
augmentation part 2.0444757 magnetization
Broyden mixing:
rms(total) = 0.16003E-02 rms(broyden)= 0.16000E-02
rms(prec ) = 0.21014E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8787
6.4751 3.1730 2.3805 2.3805 1.6268 1.0431 1.0431 1.1758 1.1758 1.0866
1.0866 0.8879 0.8879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 834.71749138
-Hartree energ DENC = -2803.94876472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37240904
PAW double counting = 5729.39675786 -5667.94942266
entropy T*S EENTRO = 0.01956722
eigenvalues EBANDS = -563.67299531
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42980599 eV
energy without entropy = -90.44937321 energy(sigma->0) = -90.43632840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 625
total energy-change (2. order) :-0.2732435E-03 (-0.7555800E-05)
number of electron 50.0000047 magnetization
augmentation part 2.0439406 magnetization
Broyden mixing:
rms(total) = 0.91124E-03 rms(broyden)= 0.91027E-03
rms(prec ) = 0.11824E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9063
7.1104 3.9488 2.6180 2.2443 1.5468 1.0153 1.0153 1.1567 1.1567 1.1265
1.1265 0.9478 0.8378 0.8378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 834.71749138
-Hartree energ DENC = -2803.98215984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37464871
PAW double counting = 5732.55745636 -5671.11062017
entropy T*S EENTRO = 0.01950782
eigenvalues EBANDS = -563.64155469
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43007924 eV
energy without entropy = -90.44958706 energy(sigma->0) = -90.43658184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.2105555E-04 (-0.1078751E-05)
number of electron 50.0000047 magnetization
augmentation part 2.0439348 magnetization
Broyden mixing:
rms(total) = 0.67392E-03 rms(broyden)= 0.67368E-03
rms(prec ) = 0.83160E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8600
7.2983 3.9722 2.6006 2.2224 1.7458 1.0205 1.0205 1.0704 1.0704 1.1127
1.1127 0.9423 0.8571 0.9273 0.9273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 834.71749138
-Hartree energ DENC = -2803.97740007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37418485
PAW double counting = 5732.34474819 -5670.89794262
entropy T*S EENTRO = 0.01953045
eigenvalues EBANDS = -563.64586367
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43010029 eV
energy without entropy = -90.44963074 energy(sigma->0) = -90.43661044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 434
total energy-change (2. order) :-0.2453367E-04 (-0.1075187E-05)
number of electron 50.0000047 magnetization
augmentation part 2.0439360 magnetization
Broyden mixing:
rms(total) = 0.65320E-03 rms(broyden)= 0.65299E-03
rms(prec ) = 0.81468E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9068
7.4771 4.3380 2.7192 2.4328 2.0454 1.1316 1.1316 1.0576 1.0576 1.1640
1.1640 1.1169 0.9597 0.9597 0.8766 0.8766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 834.71749138
-Hartree energ DENC = -2803.98523210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37487332
PAW double counting = 5732.05081256 -5670.60427297
entropy T*S EENTRO = 0.01954602
eigenvalues EBANDS = -563.63849422
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43012482 eV
energy without entropy = -90.44967084 energy(sigma->0) = -90.43664016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 423
total energy-change (2. order) :-0.3485528E-04 (-0.6595992E-06)
number of electron 50.0000047 magnetization
augmentation part 2.0439098 magnetization
Broyden mixing:
rms(total) = 0.45614E-03 rms(broyden)= 0.45605E-03
rms(prec ) = 0.57999E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9190
7.6960 4.6445 2.7621 2.7621 2.1218 1.5991 1.0609 1.0609 1.0939 1.0939
1.0945 1.0945 0.9766 0.9766 0.8959 0.8444 0.8444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 834.71749138
-Hartree energ DENC = -2803.97664091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37468185
PAW double counting = 5731.20753308 -5669.76107896
entropy T*S EENTRO = 0.01954996
eigenvalues EBANDS = -563.64684727
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43015968 eV
energy without entropy = -90.44970964 energy(sigma->0) = -90.43667633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.5630196E-05 (-0.5216523E-06)
number of electron 50.0000047 magnetization
augmentation part 2.0439098 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 834.71749138
-Hartree energ DENC = -2803.96234392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37382870
PAW double counting = 5730.74819377 -5669.30146210
entropy T*S EENTRO = 0.01954144
eigenvalues EBANDS = -563.66056578
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43016531 eV
energy without entropy = -90.44970675 energy(sigma->0) = -90.43667912
--------------------------------------------------------------------------------------------------------
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 -79.6803 2 -79.7212 3 -79.6809 4 -79.6024 5 -93.1363
6 -93.1128 7 -92.9693 8 -92.8585 9 -39.6841 10 -39.6789
11 -39.6488 12 -39.6278 13 -39.6070 14 -39.5615 15 -39.7611
16 -39.7805 17 -39.8798 18 -43.8912
E-fermi : -5.8136 XC(G=0): -2.6625 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2084 2.00000
2 -24.0065 2.00000
3 -23.6736 2.00000
4 -23.3450 2.00000
5 -14.1042 2.00000
6 -13.4696 2.00000
7 -12.5981 2.00000
8 -11.6131 2.00000
9 -10.5549 2.00000
10 -9.7718 2.00000
11 -9.4542 2.00000
12 -9.2771 2.00000
13 -9.0065 2.00000
14 -8.6216 2.00000
15 -8.4578 2.00000
16 -8.2019 2.00000
17 -7.9112 2.00000
18 -7.7445 2.00000
19 -7.1217 2.00000
20 -6.9661 2.00000
21 -6.7039 2.00000
22 -6.5479 2.00000
23 -6.3050 2.00280
24 -6.1820 2.02573
25 -5.9709 1.97323
26 -0.0121 0.00000
27 0.0382 0.00000
28 0.5160 0.00000
29 0.6264 0.00000
30 0.7258 0.00000
31 1.0987 0.00000
32 1.3610 0.00000
33 1.4928 0.00000
34 1.6501 0.00000
35 1.7148 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2090 2.00000
2 -24.0070 2.00000
3 -23.6741 2.00000
4 -23.3456 2.00000
5 -14.1044 2.00000
6 -13.4699 2.00000
7 -12.5987 2.00000
8 -11.6134 2.00000
9 -10.5545 2.00000
10 -9.7715 2.00000
11 -9.4565 2.00000
12 -9.2777 2.00000
13 -9.0063 2.00000
14 -8.6219 2.00000
15 -8.4578 2.00000
16 -8.2017 2.00000
17 -7.9124 2.00000
18 -7.7453 2.00000
19 -7.1242 2.00000
20 -6.9679 2.00000
21 -6.7044 2.00000
22 -6.5487 2.00000
23 -6.3073 2.00266
24 -6.1782 2.02712
25 -5.9748 1.98313
26 0.0380 0.00000
27 0.1222 0.00000
28 0.5688 0.00000
29 0.6619 0.00000
30 0.7520 0.00000
31 0.9513 0.00000
32 1.2246 0.00000
33 1.4377 0.00000
34 1.6055 0.00000
35 1.6858 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2089 2.00000
2 -24.0070 2.00000
3 -23.6741 2.00000
4 -23.3456 2.00000
5 -14.1041 2.00000
6 -13.4697 2.00000
7 -12.5998 2.00000
8 -11.6137 2.00000
9 -10.5526 2.00000
10 -9.7725 2.00000
11 -9.4546 2.00000
12 -9.2786 2.00000
13 -9.0062 2.00000
14 -8.6205 2.00000
15 -8.4618 2.00000
16 -8.2036 2.00000
17 -7.9148 2.00000
18 -7.7448 2.00000
19 -7.1199 2.00000
20 -6.9682 2.00000
21 -6.7076 2.00000
22 -6.5473 2.00000
23 -6.3024 2.00296
24 -6.1828 2.02544
25 -5.9658 1.95874
26 0.0081 0.00000
27 0.0343 0.00000
28 0.4746 0.00000
29 0.6790 0.00000
30 0.9101 0.00000
31 0.9546 0.00000
32 1.1387 0.00000
33 1.4315 0.00000
34 1.5787 0.00000
35 1.7413 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2090 2.00000
2 -24.0070 2.00000
3 -23.6741 2.00000
4 -23.3455 2.00000
5 -14.1045 2.00000
6 -13.4696 2.00000
7 -12.5987 2.00000
8 -11.6138 2.00000
9 -10.5545 2.00000
10 -9.7725 2.00000
11 -9.4560 2.00000
12 -9.2779 2.00000
13 -9.0053 2.00000
14 -8.6201 2.00000
15 -8.4586 2.00000
16 -8.2036 2.00000
17 -7.9124 2.00000
18 -7.7454 2.00000
19 -7.1232 2.00000
20 -6.9639 2.00000
21 -6.7051 2.00000
22 -6.5476 2.00000
23 -6.3082 2.00261
24 -6.1830 2.02536
25 -5.9719 1.97573
26 0.0341 0.00000
27 0.1404 0.00000
28 0.4380 0.00000
29 0.6913 0.00000
30 0.7552 0.00000
31 1.0267 0.00000
32 1.2148 0.00000
33 1.3662 0.00000
34 1.5634 0.00000
35 1.6727 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2091 2.00000
2 -24.0070 2.00000
3 -23.6740 2.00000
4 -23.3454 2.00000
5 -14.1040 2.00000
6 -13.4697 2.00000
7 -12.6000 2.00000
8 -11.6135 2.00000
9 -10.5519 2.00000
10 -9.7717 2.00000
11 -9.4565 2.00000
12 -9.2788 2.00000
13 -9.0057 2.00000
14 -8.6203 2.00000
15 -8.4612 2.00000
16 -8.2029 2.00000
17 -7.9153 2.00000
18 -7.7447 2.00000
19 -7.1219 2.00000
20 -6.9692 2.00000
21 -6.7071 2.00000
22 -6.5473 2.00000
23 -6.3040 2.00286
24 -6.1783 2.02709
25 -5.9690 1.96805
26 0.0422 0.00000
27 0.0990 0.00000
28 0.5913 0.00000
29 0.6959 0.00000
30 0.8438 0.00000
31 1.0123 0.00000
32 1.2014 0.00000
33 1.2702 0.00000
34 1.5016 0.00000
35 1.5951 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2089 2.00000
2 -24.0070 2.00000
3 -23.6740 2.00000
4 -23.3455 2.00000
5 -14.1042 2.00000
6 -13.4694 2.00000
7 -12.6001 2.00000
8 -11.6138 2.00000
9 -10.5520 2.00000
10 -9.7728 2.00000
11 -9.4559 2.00000
12 -9.2790 2.00000
13 -9.0046 2.00000
14 -8.6185 2.00000
15 -8.4622 2.00000
16 -8.2049 2.00000
17 -7.9154 2.00000
18 -7.7450 2.00000
19 -7.1207 2.00000
20 -6.9656 2.00000
21 -6.7076 2.00000
22 -6.5461 2.00000
23 -6.3049 2.00280
24 -6.1831 2.02533
25 -5.9658 1.95894
26 0.0587 0.00000
27 0.1101 0.00000
28 0.4704 0.00000
29 0.6853 0.00000
30 0.8174 0.00000
31 1.0251 0.00000
32 1.1444 0.00000
33 1.3052 0.00000
34 1.4797 0.00000
35 1.7462 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2089 2.00000
2 -24.0069 2.00000
3 -23.6740 2.00000
4 -23.3456 2.00000
5 -14.1045 2.00000
6 -13.4697 2.00000
7 -12.5989 2.00000
8 -11.6135 2.00000
9 -10.5537 2.00000
10 -9.7719 2.00000
11 -9.4578 2.00000
12 -9.2782 2.00000
13 -9.0047 2.00000
14 -8.6199 2.00000
15 -8.4582 2.00000
16 -8.2029 2.00000
17 -7.9131 2.00000
18 -7.7454 2.00000
19 -7.1248 2.00000
20 -6.9652 2.00000
21 -6.7044 2.00000
22 -6.5480 2.00000
23 -6.3098 2.00252
24 -6.1783 2.02709
25 -5.9749 1.98356
26 0.0525 0.00000
27 0.2203 0.00000
28 0.5979 0.00000
29 0.6723 0.00000
30 0.8246 0.00000
31 0.9684 0.00000
32 1.1655 0.00000
33 1.2919 0.00000
34 1.4108 0.00000
35 1.5208 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2084 2.00000
2 -24.0067 2.00000
3 -23.6737 2.00000
4 -23.3451 2.00000
5 -14.1040 2.00000
6 -13.4692 2.00000
7 -12.5998 2.00000
8 -11.6132 2.00000
9 -10.5510 2.00000
10 -9.7719 2.00000
11 -9.4575 2.00000
12 -9.2789 2.00000
13 -9.0037 2.00000
14 -8.6177 2.00000
15 -8.4614 2.00000
16 -8.2038 2.00000
17 -7.9157 2.00000
18 -7.7445 2.00000
19 -7.1221 2.00000
20 -6.9659 2.00000
21 -6.7064 2.00000
22 -6.5460 2.00000
23 -6.3062 2.00273
24 -6.1778 2.02726
25 -5.9684 1.96623
26 0.0920 0.00000
27 0.1623 0.00000
28 0.5853 0.00000
29 0.6211 0.00000
30 0.9362 0.00000
31 1.0837 0.00000
32 1.1548 0.00000
33 1.2848 0.00000
34 1.4879 0.00000
35 1.5752 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
13.678 -16.759 -0.043 -0.022 0.003 0.054 0.028 -0.004
-16.759 20.564 0.055 0.028 -0.004 -0.069 -0.036 0.004
-0.043 0.055 -10.244 0.009 -0.035 12.654 -0.012 0.047
-0.022 0.028 0.009 -10.246 0.058 -0.012 12.657 -0.077
0.003 -0.004 -0.035 0.058 -10.351 0.047 -0.077 12.796
0.054 -0.069 12.654 -0.012 0.047 -15.550 0.016 -0.063
0.028 -0.036 -0.012 12.657 -0.077 0.016 -15.553 0.103
-0.004 0.004 0.047 -0.077 12.796 -0.063 0.103 -15.740
total augmentation occupancy for first ion, spin component: 1
3.011 0.573 0.151 0.076 -0.009 0.061 0.031 -0.004
0.573 0.140 0.140 0.071 -0.009 0.028 0.014 -0.001
0.151 0.140 2.265 -0.015 0.069 0.277 -0.012 0.048
0.076 0.071 -0.015 2.281 -0.117 -0.012 0.281 -0.080
-0.009 -0.009 0.069 -0.117 2.474 0.048 -0.080 0.422
0.061 0.028 0.277 -0.012 0.048 0.038 -0.004 0.014
0.031 0.014 -0.012 0.281 -0.080 -0.004 0.040 -0.022
-0.004 -0.001 0.048 -0.080 0.422 0.014 -0.022 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 22.15352 885.43920 -72.87726 -59.41919 -5.31400 -576.11007
Hartree 741.08919 1327.29261 735.59465 -54.16795 5.68639 -413.54314
E(xc) -204.09763 -203.52238 -204.44974 0.03904 -0.00859 -0.34202
Local -1337.01561 -2768.47971 -1258.91549 119.82391 -3.03987 974.94596
n-local 16.99608 16.21903 16.00926 0.47800 -0.70677 -0.09337
augment 6.89569 6.66072 8.26322 -0.52426 0.24708 0.60829
Kinetic 743.25692 725.89782 765.70166 -6.24392 3.16277 14.43536
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1887849 -2.9596591 -3.1406512 -0.0143730 0.0270128 -0.0989952
in kB -5.1089989 -4.7418987 -5.0318801 -0.0230281 0.0432792 -0.1586079
external PRESSURE = -4.9609259 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
-----------------------------------------------------------------------------------------------
-.255E+02 0.179E+03 0.643E+02 0.266E+02 -.196E+03 -.734E+02 -.114E+01 0.176E+02 0.907E+01 -.239E-03 0.110E-04 0.244E-03
-.722E+02 -.443E+02 0.128E+03 0.716E+02 0.403E+02 -.143E+03 0.612E+00 0.402E+01 0.145E+02 0.460E-03 0.172E-03 -.675E-03
0.103E+02 0.430E+02 -.108E+03 0.397E+01 -.423E+02 0.113E+03 -.143E+02 -.650E+00 -.507E+01 -.446E-03 -.151E-03 0.287E-03
0.106E+03 -.165E+03 0.462E+01 -.141E+03 0.174E+03 -.151E+02 0.353E+02 -.891E+01 0.104E+02 -.966E-03 0.859E-03 0.414E-03
0.120E+03 0.128E+03 0.762E+01 -.122E+03 -.130E+03 -.789E+01 0.276E+01 0.198E+01 0.281E+00 -.103E-02 -.516E-03 0.405E-03
-.159E+03 0.667E+02 0.936E+01 0.162E+03 -.678E+02 -.849E+01 -.348E+01 0.112E+01 -.886E+00 0.918E-03 0.312E-03 -.883E-04
0.743E+02 -.118E+02 -.147E+03 -.757E+02 0.127E+02 0.150E+03 0.137E+01 -.893E+00 -.296E+01 -.446E-03 0.120E-02 0.700E-04
-.871E+01 -.144E+03 0.433E+02 0.792E+01 0.147E+03 -.436E+02 0.794E+00 -.318E+01 0.269E+00 -.207E-04 0.374E-03 -.125E-03
0.134E+02 0.435E+02 -.228E+02 -.137E+02 -.461E+02 0.244E+02 0.280E+00 0.268E+01 -.168E+01 -.102E-03 -.110E-03 0.879E-04
0.435E+02 0.998E+01 0.298E+02 -.459E+02 -.962E+01 -.318E+02 0.237E+01 -.374E+00 0.205E+01 -.960E-04 -.313E-04 0.585E-04
-.340E+02 0.287E+02 0.304E+02 0.356E+02 -.304E+02 -.326E+02 -.163E+01 0.174E+01 0.215E+01 0.815E-04 -.160E-04 -.652E-04
-.402E+02 0.140E+01 -.332E+02 0.418E+02 -.882E+00 0.359E+02 -.167E+01 -.506E+00 -.262E+01 0.109E-03 0.385E-04 0.781E-04
0.470E+02 0.565E+01 -.209E+02 -.501E+02 -.623E+01 0.214E+02 0.309E+01 0.596E+00 -.527E+00 -.441E-04 0.566E-04 0.306E-04
-.136E+02 -.710E+01 -.459E+02 0.153E+02 0.741E+01 0.486E+02 -.165E+01 -.315E+00 -.266E+01 -.122E-04 0.748E-04 0.820E-04
0.314E+02 -.207E+02 0.229E+02 -.344E+02 0.212E+02 -.238E+02 0.298E+01 -.469E+00 0.885E+00 -.643E-05 0.384E-04 -.441E-04
-.246E+02 -.274E+02 0.270E+02 0.266E+02 0.289E+02 -.289E+02 -.196E+01 -.145E+01 0.197E+01 -.996E-05 0.228E-04 -.446E-04
-.161E+02 -.300E+02 -.234E+02 0.165E+02 0.312E+02 0.262E+02 -.440E+00 -.114E+01 -.273E+01 0.480E-06 0.653E-04 0.519E-04
-.682E+02 -.625E+02 0.942E+01 0.752E+02 0.665E+02 -.109E+02 -.703E+01 -.402E+01 0.155E+01 -.660E-03 -.214E-03 0.180E-03
-----------------------------------------------------------------------------------------------
-.163E+02 -.787E+01 -.241E+02 0.142E-13 -.568E-13 -.355E-14 0.163E+02 0.788E+01 0.240E+02 -.251E-02 0.218E-02 0.947E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.66606 2.49532 4.67903 -0.002906 -0.019205 -0.008997
5.65897 4.76962 3.60671 0.016660 -0.021156 -0.015956
3.30771 3.83790 6.55599 0.002272 -0.011374 0.016677
2.62513 6.48817 6.49420 0.019161 0.028273 -0.031253
3.25594 2.57055 5.51677 0.035979 0.013560 0.013319
6.02858 3.33229 4.30148 -0.000698 0.020757 -0.018408
2.61981 5.08964 7.37255 -0.022672 0.027002 0.014477
5.33009 6.37909 3.62115 0.003766 0.005981 -0.003656
3.12240 1.31236 6.29976 -0.011282 -0.010719 -0.026651
2.13337 2.74655 4.55226 0.003400 -0.017528 0.009558
6.78241 2.52543 3.30843 -0.016903 0.000855 0.015617
6.81707 3.57593 5.54270 -0.000581 0.006884 0.001606
1.18105 4.80340 7.61695 0.029265 0.020368 0.001435
3.40427 5.24153 8.62996 -0.011927 -0.000958 -0.005744
3.91872 6.60413 3.20010 -0.001381 -0.000459 -0.008094
6.26123 7.07182 2.68641 -0.004346 0.013207 0.012598
5.51847 6.94161 4.99902 -0.012611 -0.012362 0.006267
3.46959 6.93984 6.32712 -0.025198 -0.043125 0.027206
-----------------------------------------------------------------------------------
total drift: 0.007939 0.004590 -0.009363
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4301653099 eV
energy without entropy= -90.4497067535 energy(sigma->0) = -90.43667912
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.974 0.005 4.215
2 1.231 2.981 0.005 4.217
3 1.234 2.979 0.004 4.218
4 1.245 2.945 0.010 4.200
5 0.671 0.957 0.308 1.936
6 0.671 0.957 0.308 1.936
7 0.674 0.961 0.301 1.935
8 0.686 0.977 0.206 1.870
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
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 0.153
15 0.151 0.001 0.000 0.151
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.74 1.15 26.06
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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): 31.031
User time (sec): 29.859
System time (sec): 1.172
Elapsed time (sec): 31.203
Maximum memory used (kb): 891956.
Average memory used (kb): N/A
Minor page faults: 155011
Major page faults: 0
Voluntary context switches: 1516