iterations/neb0_image01_iter93_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 00:48:55
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.468 0.242 0.473- 5 1.64 6 1.64
2 0.552 0.476 0.366- 6 1.64 8 1.64
3 0.332 0.380 0.659- 5 1.64 7 1.64
4 0.269 0.644 0.621- 18 0.97 7 1.65
5 0.328 0.249 0.560- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.598 0.332 0.430- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.263 0.515 0.724- 13 1.49 14 1.49 3 1.64 4 1.65
8 0.531 0.638 0.373- 15 1.49 16 1.49 17 1.50 2 1.64
9 0.320 0.126 0.643- 5 1.49
10 0.213 0.260 0.466- 5 1.49
11 0.671 0.256 0.325- 6 1.48
12 0.683 0.356 0.550- 6 1.49
13 0.118 0.489 0.748- 7 1.49
14 0.339 0.547 0.847- 7 1.49
15 0.389 0.671 0.343- 8 1.49
16 0.621 0.704 0.273- 8 1.49
17 0.565 0.690 0.510- 8 1.50
18 0.350 0.697 0.619- 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)
0.467522870 0.242234000 0.473350490
0.551910630 0.475505950 0.366445790
0.331632010 0.379992550 0.659470910
0.268739420 0.644242480 0.620678490
0.328151720 0.249387680 0.560067110
0.598278010 0.331894220 0.430182640
0.262845190 0.514972360 0.723552880
0.531200420 0.638457800 0.372914130
0.319933070 0.126020780 0.642809680
0.213416800 0.259519760 0.465547490
0.671224400 0.256235060 0.325460320
0.682740690 0.356303910 0.550412730
0.118441960 0.489243280 0.747527260
0.339019560 0.546651140 0.847303500
0.388981510 0.671080580 0.343379750
0.620726000 0.703619000 0.273275090
0.565018580 0.689910680 0.509723370
0.350303290 0.697246720 0.618956370
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)
0.46752287 0.24223400 0.47335049
0.55191063 0.47550595 0.36644579
0.33163201 0.37999255 0.65947091
0.26873942 0.64424248 0.62067849
0.32815172 0.24938768 0.56006711
0.59827801 0.33189422 0.43018264
0.26284519 0.51497236 0.72355288
0.53120042 0.63845780 0.37291413
0.31993307 0.12602078 0.64280968
0.21341680 0.25951976 0.46554749
0.67122440 0.25623506 0.32546032
0.68274069 0.35630391 0.55041273
0.11844196 0.48924328 0.74752726
0.33901956 0.54665114 0.84730350
0.38898151 0.67108058 0.34337975
0.62072600 0.70361900 0.27327509
0.56501858 0.68991068 0.50972337
0.35030329 0.69724672 0.61895637
position of ions in cartesian coordinates (Angst):
4.67522870 2.42234000 4.73350490
5.51910630 4.75505950 3.66445790
3.31632010 3.79992550 6.59470910
2.68739420 6.44242480 6.20678490
3.28151720 2.49387680 5.60067110
5.98278010 3.31894220 4.30182640
2.62845190 5.14972360 7.23552880
5.31200420 6.38457800 3.72914130
3.19933070 1.26020780 6.42809680
2.13416800 2.59519760 4.65547490
6.71224400 2.56235060 3.25460320
6.82740690 3.56303910 5.50412730
1.18441960 4.89243280 7.47527260
3.39019560 5.46651140 8.47303500
3.88981510 6.71080580 3.43379750
6.20726000 7.03619000 2.73275090
5.65018580 6.89910680 5.09723370
3.50303290 6.97246720 6.18956370
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1341
Maximum index for augmentation-charges 4066 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3665636E+03 (-0.1429792E+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 = 872.61088489
-Hartree energ DENC = -2667.08009969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87802229
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00653993
eigenvalues EBANDS = -271.56344339
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.56364217 eV
energy without entropy = 366.57018210 energy(sigma->0) = 366.56582215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3631331E+03 (-0.3497623E+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 = 872.61088489
-Hartree energ DENC = -2667.08009969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87802229
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00250756
eigenvalues EBANDS = -634.70560088
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.43053216 eV
energy without entropy = 3.42802461 energy(sigma->0) = 3.42969631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.9921212E+02 (-0.9887201E+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 = 872.61088489
-Hartree energ DENC = -2667.08009969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87802229
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02011272
eigenvalues EBANDS = -733.93532686
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.78158866 eV
energy without entropy = -95.80170138 energy(sigma->0) = -95.78829290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.4420191E+01 (-0.4411040E+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 = 872.61088489
-Hartree energ DENC = -2667.08009969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87802229
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02623603
eigenvalues EBANDS = -738.36164083
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.20177931 eV
energy without entropy = -100.22801534 energy(sigma->0) = -100.21052465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.8768646E-01 (-0.8763352E-01)
number of electron 50.0000091 magnetization
augmentation part 2.6711091 magnetization
Broyden mixing:
rms(total) = 0.22224E+01 rms(broyden)= 0.22214E+01
rms(prec ) = 0.27322E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 872.61088489
-Hartree energ DENC = -2667.08009969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87802229
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02578654
eigenvalues EBANDS = -738.44887779
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.28946576 eV
energy without entropy = -100.31525231 energy(sigma->0) = -100.29806128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) : 0.8608716E+01 (-0.3113386E+01)
number of electron 50.0000079 magnetization
augmentation part 2.1075335 magnetization
Broyden mixing:
rms(total) = 0.11679E+01 rms(broyden)= 0.11675E+01
rms(prec ) = 0.13009E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1675
1.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 872.61088489
-Hartree energ DENC = -2769.99803268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.63594834
PAW double counting = 3106.02273157 -3044.43552636
entropy T*S EENTRO = 0.01821695
eigenvalues EBANDS = -632.17012394
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.68075003 eV
energy without entropy = -91.69896698 energy(sigma->0) = -91.68682235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8122115E+00 (-0.1818979E+00)
number of electron 50.0000078 magnetization
augmentation part 2.0216474 magnetization
Broyden mixing:
rms(total) = 0.48409E+00 rms(broyden)= 0.48402E+00
rms(prec ) = 0.59014E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2638
1.1367 1.3909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 872.61088489
-Hartree energ DENC = -2796.07239905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.71704168
PAW double counting = 4728.91284486 -4667.43470259
entropy T*S EENTRO = 0.01678781
eigenvalues EBANDS = -607.25414736
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.86853857 eV
energy without entropy = -90.88532638 energy(sigma->0) = -90.87413450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3804867E+00 (-0.5581497E-01)
number of electron 50.0000078 magnetization
augmentation part 2.0446733 magnetization
Broyden mixing:
rms(total) = 0.16742E+00 rms(broyden)= 0.16741E+00
rms(prec ) = 0.22774E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4695
2.2068 1.1008 1.1008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 872.61088489
-Hartree energ DENC = -2811.13541815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.96126860
PAW double counting = 5448.34668811 -5386.87139952
entropy T*S EENTRO = 0.01619147
eigenvalues EBANDS = -593.05141845
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48805185 eV
energy without entropy = -90.50424332 energy(sigma->0) = -90.49344901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8468242E-01 (-0.1357682E-01)
number of electron 50.0000078 magnetization
augmentation part 2.0478606 magnetization
Broyden mixing:
rms(total) = 0.42757E-01 rms(broyden)= 0.42734E-01
rms(prec ) = 0.84855E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5194
2.3712 1.1073 1.1073 1.4915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 872.61088489
-Hartree energ DENC = -2827.15487519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.99152264
PAW double counting = 5757.37268206 -5695.95339912
entropy T*S EENTRO = 0.01589824
eigenvalues EBANDS = -577.92123415
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40336943 eV
energy without entropy = -90.41926766 energy(sigma->0) = -90.40866884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.5394154E-02 (-0.4580093E-02)
number of electron 50.0000078 magnetization
augmentation part 2.0369128 magnetization
Broyden mixing:
rms(total) = 0.31597E-01 rms(broyden)= 0.31584E-01
rms(prec ) = 0.53744E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5461
2.2907 2.2907 0.9122 1.1186 1.1186
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 872.61088489
-Hartree energ DENC = -2835.86592337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35640154
PAW double counting = 5792.02890841 -5730.62366455
entropy T*S EENTRO = 0.01561682
eigenvalues EBANDS = -569.55535022
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39797527 eV
energy without entropy = -90.41359209 energy(sigma->0) = -90.40318088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3884701E-02 (-0.6745101E-03)
number of electron 50.0000078 magnetization
augmentation part 2.0391541 magnetization
Broyden mixing:
rms(total) = 0.13982E-01 rms(broyden)= 0.13981E-01
rms(prec ) = 0.32249E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5521
2.6874 1.9407 1.0310 1.1804 1.2366 1.2366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 872.61088489
-Hartree energ DENC = -2836.92480205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30996398
PAW double counting = 5740.06569165 -5678.62771325
entropy T*S EENTRO = 0.01548325
eigenvalues EBANDS = -568.48651964
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40185997 eV
energy without entropy = -90.41734323 energy(sigma->0) = -90.40702106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.3554210E-02 (-0.6853581E-03)
number of electron 50.0000078 magnetization
augmentation part 2.0435081 magnetization
Broyden mixing:
rms(total) = 0.12697E-01 rms(broyden)= 0.12686E-01
rms(prec ) = 0.22783E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5218
2.6856 2.5547 0.9516 1.1285 1.1285 1.1020 1.1020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 872.61088489
-Hartree energ DENC = -2839.32866363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37992812
PAW double counting = 5737.77164648 -5676.32053423
entropy T*S EENTRO = 0.01536314
eigenvalues EBANDS = -566.16919016
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40541418 eV
energy without entropy = -90.42077733 energy(sigma->0) = -90.41053523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.2686498E-02 (-0.1385247E-03)
number of electron 50.0000078 magnetization
augmentation part 2.0425048 magnetization
Broyden mixing:
rms(total) = 0.76097E-02 rms(broyden)= 0.76088E-02
rms(prec ) = 0.14587E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6620
3.3879 2.5140 2.0919 0.9316 1.0910 1.0910 1.0944 1.0944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 872.61088489
-Hartree energ DENC = -2840.18286546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36538165
PAW double counting = 5718.77765006 -5657.32384008
entropy T*S EENTRO = 0.01535885
eigenvalues EBANDS = -565.30582179
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40810068 eV
energy without entropy = -90.42345953 energy(sigma->0) = -90.41322030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.2956186E-02 (-0.1408921E-03)
number of electron 50.0000078 magnetization
augmentation part 2.0410127 magnetization
Broyden mixing:
rms(total) = 0.57970E-02 rms(broyden)= 0.57935E-02
rms(prec ) = 0.91785E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7206
4.3974 2.4812 2.3687 1.1423 1.1423 1.0677 0.8961 0.9947 0.9947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 872.61088489
-Hartree energ DENC = -2841.63257785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40138050
PAW double counting = 5729.68380095 -5668.23114011
entropy T*S EENTRO = 0.01530701
eigenvalues EBANDS = -563.89386347
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41105687 eV
energy without entropy = -90.42636388 energy(sigma->0) = -90.41615921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2093434E-02 (-0.3949389E-04)
number of electron 50.0000078 magnetization
augmentation part 2.0399370 magnetization
Broyden mixing:
rms(total) = 0.45417E-02 rms(broyden)= 0.45404E-02
rms(prec ) = 0.66384E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7683
5.1220 2.6583 2.3496 1.0750 1.0750 1.4017 1.0722 1.0722 0.9287 0.9287
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 872.61088489
-Hartree energ DENC = -2842.14370570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41464400
PAW double counting = 5734.21143463 -5672.76175356
entropy T*S EENTRO = 0.01526995
eigenvalues EBANDS = -563.39507570
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41315030 eV
energy without entropy = -90.42842025 energy(sigma->0) = -90.41824029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.1312646E-02 (-0.7252188E-04)
number of electron 50.0000078 magnetization
augmentation part 2.0417747 magnetization
Broyden mixing:
rms(total) = 0.34473E-02 rms(broyden)= 0.34431E-02
rms(prec ) = 0.48269E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8741
5.8761 3.0421 2.6368 1.7663 1.0225 1.0225 1.1491 1.1491 1.1250 0.9645
0.8611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 872.61088489
-Hartree energ DENC = -2842.08382020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40129175
PAW double counting = 5728.78325402 -5667.32924716
entropy T*S EENTRO = 0.01525781
eigenvalues EBANDS = -563.44723526
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41446295 eV
energy without entropy = -90.42972076 energy(sigma->0) = -90.41954889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.8398770E-03 (-0.1842592E-04)
number of electron 50.0000078 magnetization
augmentation part 2.0417752 magnetization
Broyden mixing:
rms(total) = 0.20559E-02 rms(broyden)= 0.20553E-02
rms(prec ) = 0.26186E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8399
6.4247 3.0599 2.4883 2.0423 0.9990 0.9990 1.1306 1.1306 1.0014 1.0014
0.9574 0.8443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 872.61088489
-Hartree energ DENC = -2842.14929862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40066478
PAW double counting = 5730.81156989 -5669.35780532
entropy T*S EENTRO = 0.01526945
eigenvalues EBANDS = -563.38173909
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41530283 eV
energy without entropy = -90.43057228 energy(sigma->0) = -90.42039264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1410075E-03 (-0.3544102E-05)
number of electron 50.0000078 magnetization
augmentation part 2.0417497 magnetization
Broyden mixing:
rms(total) = 0.14006E-02 rms(broyden)= 0.14004E-02
rms(prec ) = 0.18428E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8966
6.5321 3.2188 2.5196 2.5196 1.6296 1.0100 1.0100 1.1493 1.1493 1.0753
1.0753 0.8833 0.8833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 872.61088489
-Hartree energ DENC = -2842.10263847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39770130
PAW double counting = 5730.10217074 -5668.64802310
entropy T*S EENTRO = 0.01526494
eigenvalues EBANDS = -563.42595533
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41544383 eV
energy without entropy = -90.43070877 energy(sigma->0) = -90.42053215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.2591025E-03 (-0.6578692E-05)
number of electron 50.0000078 magnetization
augmentation part 2.0412561 magnetization
Broyden mixing:
rms(total) = 0.59496E-03 rms(broyden)= 0.59387E-03
rms(prec ) = 0.78830E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9205
7.2660 4.0247 2.6402 2.3358 1.6637 0.9898 0.9898 1.1054 1.1054 1.0705
1.0705 0.9306 0.8701 0.8239
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 872.61088489
-Hartree energ DENC = -2842.11863041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39900466
PAW double counting = 5732.24902513 -5670.79537489
entropy T*S EENTRO = 0.01525951
eigenvalues EBANDS = -563.41102302
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41570294 eV
energy without entropy = -90.43096245 energy(sigma->0) = -90.42078944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.2083323E-04 (-0.5022748E-06)
number of electron 50.0000078 magnetization
augmentation part 2.0412309 magnetization
Broyden mixing:
rms(total) = 0.60493E-03 rms(broyden)= 0.60483E-03
rms(prec ) = 0.75976E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9141
7.3854 4.0983 2.6807 2.2202 1.9689 1.0473 1.0473 1.1024 1.1024 1.1575
1.1575 0.9745 0.9745 0.9362 0.8584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 872.61088489
-Hartree energ DENC = -2842.11567828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39887518
PAW double counting = 5732.22508708 -5670.77150761
entropy T*S EENTRO = 0.01526032
eigenvalues EBANDS = -563.41379654
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41572377 eV
energy without entropy = -90.43098409 energy(sigma->0) = -90.42081054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 406
total energy-change (2. order) :-0.3802546E-04 (-0.5819453E-06)
number of electron 50.0000078 magnetization
augmentation part 2.0412575 magnetization
Broyden mixing:
rms(total) = 0.39088E-03 rms(broyden)= 0.39073E-03
rms(prec ) = 0.49604E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9643
7.7074 4.6521 2.8167 2.6233 2.0620 1.0200 1.0200 1.1397 1.1397 1.3856
1.1393 1.1393 0.9162 0.9162 0.8754 0.8754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 872.61088489
-Hartree energ DENC = -2842.11529551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39917994
PAW double counting = 5731.64149622 -5670.18808480
entropy T*S EENTRO = 0.01526241
eigenvalues EBANDS = -563.41435613
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41576179 eV
energy without entropy = -90.43102420 energy(sigma->0) = -90.42084926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.1896947E-04 (-0.3789390E-06)
number of electron 50.0000078 magnetization
augmentation part 2.0413052 magnetization
Broyden mixing:
rms(total) = 0.27846E-03 rms(broyden)= 0.27840E-03
rms(prec ) = 0.35075E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9098
7.7820 4.6731 2.7523 2.7523 2.1198 1.6841 1.0067 1.0067 1.0882 1.0882
1.0989 1.0989 0.8965 0.8965 0.8848 0.8848 0.7522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 872.61088489
-Hartree energ DENC = -2842.10132350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39846858
PAW double counting = 5731.03401509 -5669.58051619
entropy T*S EENTRO = 0.01526193
eigenvalues EBANDS = -563.42772276
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41578076 eV
energy without entropy = -90.43104269 energy(sigma->0) = -90.42086807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.2664886E-05 (-0.2188426E-06)
number of electron 50.0000078 magnetization
augmentation part 2.0413052 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 872.61088489
-Hartree energ DENC = -2842.09712867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39819555
PAW double counting = 5730.89514360 -5669.44156213
entropy T*S EENTRO = 0.01526019
eigenvalues EBANDS = -563.43172805
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41578343 eV
energy without entropy = -90.43104362 energy(sigma->0) = -90.42087016
--------------------------------------------------------------------------------------------------------
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 -79.6537 2 -79.7097 3 -79.6830 4 -79.6264 5 -93.1184
6 -93.0923 7 -92.9921 8 -92.8255 9 -39.6566 10 -39.6404
11 -39.6460 12 -39.6203 13 -39.6530 14 -39.6278 15 -39.7131
16 -39.7611 17 -39.8624 18 -43.9154
E-fermi : -5.7835 XC(G=0): -2.6516 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2131 2.00000
2 -24.0101 2.00000
3 -23.6754 2.00000
4 -23.3397 2.00000
5 -14.0737 2.00000
6 -13.4405 2.00000
7 -12.5857 2.00000
8 -11.5692 2.00000
9 -10.5608 2.00000
10 -9.7831 2.00000
11 -9.4489 2.00000
12 -9.3283 2.00000
13 -8.9957 2.00000
14 -8.6258 2.00000
15 -8.4653 2.00000
16 -8.2125 2.00000
17 -7.8934 2.00000
18 -7.7092 2.00000
19 -7.1009 2.00000
20 -6.9349 2.00000
21 -6.7000 2.00000
22 -6.5493 2.00000
23 -6.3344 2.00069
24 -6.2077 2.01061
25 -5.9479 1.99088
26 0.0073 0.00000
27 0.0251 0.00000
28 0.5547 0.00000
29 0.6377 0.00000
30 0.7207 0.00000
31 1.1328 0.00000
32 1.3851 0.00000
33 1.5227 0.00000
34 1.6321 0.00000
35 1.6882 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2136 2.00000
2 -24.0107 2.00000
3 -23.6758 2.00000
4 -23.3402 2.00000
5 -14.0740 2.00000
6 -13.4408 2.00000
7 -12.5862 2.00000
8 -11.5696 2.00000
9 -10.5603 2.00000
10 -9.7830 2.00000
11 -9.4510 2.00000
12 -9.3290 2.00000
13 -8.9957 2.00000
14 -8.6263 2.00000
15 -8.4650 2.00000
16 -8.2124 2.00000
17 -7.8945 2.00000
18 -7.7097 2.00000
19 -7.1034 2.00000
20 -6.9365 2.00000
21 -6.7007 2.00000
22 -6.5502 2.00000
23 -6.3365 2.00065
24 -6.2036 2.01140
25 -5.9517 1.99967
26 0.0353 0.00000
27 0.1352 0.00000
28 0.5598 0.00000
29 0.6715 0.00000
30 0.7655 0.00000
31 0.9402 0.00000
32 1.2824 0.00000
33 1.4512 0.00000
34 1.6591 0.00000
35 1.6970 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2136 2.00000
2 -24.0107 2.00000
3 -23.6757 2.00000
4 -23.3401 2.00000
5 -14.0736 2.00000
6 -13.4406 2.00000
7 -12.5876 2.00000
8 -11.5699 2.00000
9 -10.5583 2.00000
10 -9.7834 2.00000
11 -9.4490 2.00000
12 -9.3309 2.00000
13 -8.9954 2.00000
14 -8.6250 2.00000
15 -8.4694 2.00000
16 -8.2144 2.00000
17 -7.8966 2.00000
18 -7.7091 2.00000
19 -7.0998 2.00000
20 -6.9367 2.00000
21 -6.6995 2.00000
22 -6.5522 2.00000
23 -6.3319 2.00073
24 -6.2082 2.01051
25 -5.9423 1.97699
26 0.0088 0.00000
27 0.0477 0.00000
28 0.5053 0.00000
29 0.6653 0.00000
30 0.9504 0.00000
31 0.9786 0.00000
32 1.1163 0.00000
33 1.4957 0.00000
34 1.5730 0.00000
35 1.7107 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2137 2.00000
2 -24.0106 2.00000
3 -23.6758 2.00000
4 -23.3401 2.00000
5 -14.0741 2.00000
6 -13.4406 2.00000
7 -12.5862 2.00000
8 -11.5699 2.00000
9 -10.5606 2.00000
10 -9.7838 2.00000
11 -9.4504 2.00000
12 -9.3287 2.00000
13 -8.9952 2.00000
14 -8.6254 2.00000
15 -8.4656 2.00000
16 -8.2135 2.00000
17 -7.8944 2.00000
18 -7.7100 2.00000
19 -7.1026 2.00000
20 -6.9335 2.00000
21 -6.7003 2.00000
22 -6.5502 2.00000
23 -6.3365 2.00065
24 -6.2086 2.01044
25 -5.9490 1.99353
26 0.0372 0.00000
27 0.1414 0.00000
28 0.4753 0.00000
29 0.6949 0.00000
30 0.7670 0.00000
31 1.0084 0.00000
32 1.2362 0.00000
33 1.4200 0.00000
34 1.6029 0.00000
35 1.7146 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2137 2.00000
2 -24.0107 2.00000
3 -23.6758 2.00000
4 -23.3400 2.00000
5 -14.0735 2.00000
6 -13.4405 2.00000
7 -12.5878 2.00000
8 -11.5696 2.00000
9 -10.5575 2.00000
10 -9.7829 2.00000
11 -9.4507 2.00000
12 -9.3312 2.00000
13 -8.9948 2.00000
14 -8.6248 2.00000
15 -8.4689 2.00000
16 -8.2136 2.00000
17 -7.8971 2.00000
18 -7.7090 2.00000
19 -7.1018 2.00000
20 -6.9374 2.00000
21 -6.6993 2.00000
22 -6.5526 2.00000
23 -6.3334 2.00071
24 -6.2031 2.01149
25 -5.9455 1.98515
26 0.0324 0.00000
27 0.1234 0.00000
28 0.5870 0.00000
29 0.7093 0.00000
30 0.8363 0.00000
31 1.0342 0.00000
32 1.2007 0.00000
33 1.2988 0.00000
34 1.5370 0.00000
35 1.5693 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2135 2.00000
2 -24.0106 2.00000
3 -23.6758 2.00000
4 -23.3402 2.00000
5 -14.0736 2.00000
6 -13.4403 2.00000
7 -12.5878 2.00000
8 -11.5700 2.00000
9 -10.5578 2.00000
10 -9.7838 2.00000
11 -9.4501 2.00000
12 -9.3310 2.00000
13 -8.9943 2.00000
14 -8.6240 2.00000
15 -8.4695 2.00000
16 -8.2148 2.00000
17 -7.8971 2.00000
18 -7.7094 2.00000
19 -7.1007 2.00000
20 -6.9346 2.00000
21 -6.6991 2.00000
22 -6.5526 2.00000
23 -6.3333 2.00071
24 -6.2082 2.01051
25 -5.9421 1.97659
26 0.0796 0.00000
27 0.0952 0.00000
28 0.4992 0.00000
29 0.7026 0.00000
30 0.8221 0.00000
31 1.0248 0.00000
32 1.1485 0.00000
33 1.3723 0.00000
34 1.4895 0.00000
35 1.7347 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2135 2.00000
2 -24.0106 2.00000
3 -23.6757 2.00000
4 -23.3402 2.00000
5 -14.0740 2.00000
6 -13.4406 2.00000
7 -12.5864 2.00000
8 -11.5697 2.00000
9 -10.5598 2.00000
10 -9.7833 2.00000
11 -9.4520 2.00000
12 -9.3290 2.00000
13 -8.9947 2.00000
14 -8.6252 2.00000
15 -8.4651 2.00000
16 -8.2128 2.00000
17 -7.8950 2.00000
18 -7.7099 2.00000
19 -7.1045 2.00000
20 -6.9344 2.00000
21 -6.6999 2.00000
22 -6.5507 2.00000
23 -6.3380 2.00063
24 -6.2035 2.01141
25 -5.9519 2.00003
26 0.0478 0.00000
27 0.2319 0.00000
28 0.6050 0.00000
29 0.6719 0.00000
30 0.8263 0.00000
31 0.9752 0.00000
32 1.1996 0.00000
33 1.2949 0.00000
34 1.4382 0.00000
35 1.5817 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2132 2.00000
2 -24.0102 2.00000
3 -23.6754 2.00000
4 -23.3398 2.00000
5 -14.0734 2.00000
6 -13.4401 2.00000
7 -12.5876 2.00000
8 -11.5695 2.00000
9 -10.5568 2.00000
10 -9.7829 2.00000
11 -9.4514 2.00000
12 -9.3309 2.00000
13 -8.9934 2.00000
14 -8.6234 2.00000
15 -8.4685 2.00000
16 -8.2137 2.00000
17 -7.8972 2.00000
18 -7.7087 2.00000
19 -7.1022 2.00000
20 -6.9347 2.00000
21 -6.6982 2.00000
22 -6.5527 2.00000
23 -6.3342 2.00069
24 -6.2026 2.01160
25 -5.9449 1.98371
26 0.0829 0.00000
27 0.1762 0.00000
28 0.5802 0.00000
29 0.6442 0.00000
30 0.9350 0.00000
31 1.1096 0.00000
32 1.1680 0.00000
33 1.3064 0.00000
34 1.4940 0.00000
35 1.5613 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
13.673 -16.753 -0.046 -0.021 0.004 0.057 0.026 -0.005
-16.753 20.556 0.058 0.027 -0.006 -0.073 -0.034 0.007
-0.046 0.058 -10.243 0.011 -0.036 12.652 -0.015 0.049
-0.021 0.027 0.011 -10.244 0.061 -0.015 12.653 -0.081
0.004 -0.006 -0.036 0.061 -10.339 0.049 -0.081 12.780
0.057 -0.073 12.652 -0.015 0.049 -15.546 0.020 -0.065
0.026 -0.034 -0.015 12.653 -0.081 0.020 -15.548 0.109
-0.005 0.007 0.049 -0.081 12.780 -0.065 0.109 -15.718
total augmentation occupancy for first ion, spin component: 1
3.010 0.572 0.160 0.072 -0.014 0.065 0.029 -0.006
0.572 0.140 0.148 0.068 -0.014 0.029 0.013 -0.003
0.160 0.148 2.270 -0.022 0.072 0.282 -0.015 0.050
0.072 0.068 -0.022 2.287 -0.120 -0.015 0.286 -0.083
-0.014 -0.014 0.072 -0.120 2.460 0.050 -0.083 0.413
0.065 0.029 0.282 -0.015 0.050 0.039 -0.005 0.014
0.029 0.013 -0.015 0.286 -0.083 -0.005 0.041 -0.023
-0.006 -0.003 0.050 -0.083 0.413 0.014 -0.023 0.077
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 6.85504 983.86230 -118.10852 -58.77993 -31.75587 -583.56243
Hartree 737.86324 1404.58072 699.67155 -59.97374 -15.97644 -425.01868
E(xc) -204.16212 -203.49150 -204.47267 0.06998 -0.01226 -0.29177
Local -1320.93897 -2941.11040 -1178.61203 126.75253 46.04728 997.41535
n-local 17.24123 16.53853 15.92348 0.58878 -0.56274 -0.28162
augment 6.97546 6.44956 8.30201 -0.63375 0.16629 0.40941
Kinetic 745.59996 722.64534 766.95225 -8.09256 1.99901 11.19135
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0331075 -2.9923971 -2.8108719 -0.0686946 -0.0947304 -0.1383987
in kB -4.8595761 -4.7943508 -4.5035152 -0.1100609 -0.1517749 -0.2217393
external PRESSURE = -4.7191474 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.319E+02 0.185E+03 0.614E+02 0.336E+02 -.203E+03 -.699E+02 -.177E+01 0.187E+02 0.854E+01 -.103E-03 -.326E-03 0.243E-03
-.584E+02 -.428E+02 0.135E+03 0.534E+02 0.385E+02 -.149E+03 0.503E+01 0.430E+01 0.143E+02 0.427E-03 0.292E-03 -.145E-03
0.131E+02 0.477E+02 -.126E+03 0.888E+00 -.482E+02 0.133E+03 -.140E+02 0.557E+00 -.743E+01 -.613E-03 -.357E-03 0.618E-04
0.111E+03 -.156E+03 0.254E+02 -.144E+03 0.160E+03 -.446E+02 0.328E+02 -.378E+01 0.193E+02 -.792E-03 0.708E-03 0.239E-03
0.117E+03 0.132E+03 -.179E+01 -.119E+03 -.134E+03 0.148E+01 0.272E+01 0.216E+01 0.319E+00 -.695E-03 -.860E-03 -.200E-04
-.162E+03 0.639E+02 0.187E+02 0.166E+03 -.649E+02 -.181E+02 -.360E+01 0.942E+00 -.650E+00 0.746E-03 -.353E-03 0.137E-03
0.808E+02 -.253E+02 -.147E+03 -.821E+02 0.268E+02 0.150E+03 0.132E+01 -.147E+01 -.293E+01 -.531E-03 0.122E-02 0.798E-04
-.212E+02 -.145E+03 0.439E+02 0.205E+02 0.148E+03 -.441E+02 0.699E+00 -.330E+01 0.135E+00 -.105E-03 0.858E-03 -.614E-05
0.117E+02 0.427E+02 -.252E+02 -.119E+02 -.453E+02 0.270E+02 0.174E+00 0.263E+01 -.177E+01 -.775E-04 -.924E-04 0.155E-04
0.442E+02 0.126E+02 0.285E+02 -.466E+02 -.124E+02 -.305E+02 0.242E+01 -.209E+00 0.202E+01 -.468E-04 -.708E-04 0.648E-04
-.337E+02 0.271E+02 0.328E+02 0.352E+02 -.288E+02 -.351E+02 -.158E+01 0.164E+01 0.228E+01 0.570E-04 -.611E-04 -.158E-04
-.420E+02 0.134E+01 -.316E+02 0.438E+02 -.814E+00 0.342E+02 -.179E+01 -.504E+00 -.255E+01 0.810E-04 -.250E-04 0.378E-04
0.478E+02 0.346E+01 -.208E+02 -.508E+02 -.397E+01 0.213E+02 0.311E+01 0.539E+00 -.518E+00 -.289E-04 0.439E-04 0.173E-04
-.128E+02 -.125E+02 -.466E+02 0.144E+02 0.131E+02 0.493E+02 -.162E+01 -.672E+00 -.263E+01 -.267E-04 0.798E-04 0.609E-04
0.300E+02 -.234E+02 0.230E+02 -.330E+02 0.240E+02 -.237E+02 0.303E+01 -.674E+00 0.610E+00 0.589E-04 0.748E-04 0.119E-04
-.246E+02 -.266E+02 0.287E+02 0.265E+02 0.280E+02 -.308E+02 -.188E+01 -.137E+01 0.210E+01 -.465E-04 0.552E-04 0.149E-04
-.213E+02 -.290E+02 -.244E+02 0.220E+02 0.300E+02 0.271E+02 -.740E+00 -.104E+01 -.271E+01 -.332E-04 0.725E-04 -.313E-04
-.648E+02 -.690E+02 -.364E+01 0.715E+02 0.736E+02 0.331E+01 -.678E+01 -.465E+01 0.313E+00 -.502E-03 -.188E-03 0.421E-04
-----------------------------------------------------------------------------------------------
-.175E+02 -.138E+02 -.287E+02 0.995E-13 -.114E-12 0.329E-13 0.175E+02 0.138E+02 0.287E+02 -.223E-02 0.107E-02 0.807E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67523 2.42234 4.73350 0.001437 0.002660 -0.009909
5.51911 4.75506 3.66446 0.020864 -0.001174 -0.025602
3.31632 3.79993 6.59471 -0.015766 -0.018963 0.012495
2.68739 6.44242 6.20678 0.033510 0.041362 0.002860
3.28152 2.49388 5.60067 -0.000367 -0.002706 0.005081
5.98278 3.31894 4.30183 -0.002192 0.004355 0.001096
2.62845 5.14972 7.23553 0.004508 0.031899 -0.000023
5.31200 6.38458 3.72914 -0.024400 0.002723 -0.012094
3.19933 1.26021 6.42810 0.001203 0.005564 -0.005964
2.13417 2.59520 4.65547 -0.002663 0.005561 0.013882
6.71224 2.56235 3.25460 -0.005428 -0.024100 -0.008050
6.82741 3.56304 5.50413 0.019822 0.019720 0.016982
1.18442 4.89243 7.47527 0.012016 0.020463 -0.003712
3.39020 5.46651 8.47304 -0.008073 -0.041373 0.063155
3.88982 6.71081 3.43380 0.012812 0.011425 -0.036061
6.20726 7.03619 2.73275 0.021034 0.008415 0.001886
5.65019 6.89911 5.09723 -0.002452 -0.002321 0.000192
3.50303 6.97247 6.18956 -0.065865 -0.063510 -0.016214
-----------------------------------------------------------------------------------
total drift: -0.003943 0.023681 0.012176
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4157834294 eV
energy without entropy= -90.4310436201 energy(sigma->0) = -90.42087016
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.237 2.972 0.005 4.215
2 1.232 2.980 0.005 4.217
3 1.235 2.977 0.004 4.217
4 1.246 2.944 0.011 4.200
5 0.671 0.957 0.307 1.935
6 0.671 0.958 0.309 1.938
7 0.674 0.962 0.301 1.937
8 0.687 0.978 0.206 1.871
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.151
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 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 161.345
User time (sec): 160.509
System time (sec): 0.836
Elapsed time (sec): 161.426
Maximum memory used (kb): 889876.
Average memory used (kb): N/A
Minor page faults: 158828
Major page faults: 0
Voluntary context switches: 4436