iterations/neb0_image03_iter149_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 03:26:08
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 0.461 0.256 0.492- 5 1.63 6 1.63
2 0.525 0.491 0.377- 6 1.64 8 1.65
3 0.312 0.351 0.698- 7 1.64 5 1.65
4 0.326 0.607 0.608- 18 0.96 7 1.68
5 0.326 0.234 0.582- 9 1.49 10 1.49 1 1.63 3 1.65
6 0.582 0.347 0.432- 11 1.48 12 1.48 1 1.63 2 1.64
7 0.264 0.505 0.727- 14 1.47 13 1.49 3 1.64 4 1.68
8 0.554 0.653 0.368- 15 1.49 16 1.50 17 1.51 2 1.65
9 0.336 0.102 0.649- 5 1.49
10 0.208 0.240 0.491- 5 1.49
11 0.642 0.274 0.320- 6 1.48
12 0.683 0.373 0.538- 6 1.48
13 0.115 0.518 0.725- 7 1.49
14 0.323 0.542 0.857- 7 1.47
15 0.425 0.718 0.333- 8 1.49
16 0.656 0.680 0.261- 8 1.50
17 0.607 0.710 0.498- 8 1.51
18 0.265 0.673 0.574- 4 0.96
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.460597140 0.255852600 0.492344200
0.524681240 0.490947050 0.377047430
0.311954270 0.350812940 0.698461350
0.326001530 0.606560820 0.607775170
0.325785310 0.234198550 0.582080460
0.581822400 0.347461680 0.432273300
0.263953910 0.504951940 0.726691010
0.554023840 0.652997500 0.368370700
0.336395350 0.101686610 0.649239240
0.208084550 0.239691380 0.490819760
0.642424800 0.273539960 0.319929380
0.682875470 0.372943970 0.537990420
0.115458630 0.518246540 0.724984300
0.323003330 0.541632460 0.856693620
0.424810540 0.718017890 0.332731060
0.656316990 0.680141420 0.261429050
0.606794760 0.710062770 0.497948360
0.265102140 0.672771970 0.574249010
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)
0.46059714 0.25585260 0.49234420
0.52468124 0.49094705 0.37704743
0.31195427 0.35081294 0.69846135
0.32600153 0.60656082 0.60777517
0.32578531 0.23419855 0.58208046
0.58182240 0.34746168 0.43227330
0.26395391 0.50495194 0.72669101
0.55402384 0.65299750 0.36837070
0.33639535 0.10168661 0.64923924
0.20808455 0.23969138 0.49081976
0.64242480 0.27353996 0.31992938
0.68287547 0.37294397 0.53799042
0.11545863 0.51824654 0.72498430
0.32300333 0.54163246 0.85669362
0.42481054 0.71801789 0.33273106
0.65631699 0.68014142 0.26142905
0.60679476 0.71006277 0.49794836
0.26510214 0.67277197 0.57424901
position of ions in cartesian coordinates (Angst):
4.60597140 2.55852600 4.92344200
5.24681240 4.90947050 3.77047430
3.11954270 3.50812940 6.98461350
3.26001530 6.06560820 6.07775170
3.25785310 2.34198550 5.82080460
5.81822400 3.47461680 4.32273300
2.63953910 5.04951940 7.26691010
5.54023840 6.52997500 3.68370700
3.36395350 1.01686610 6.49239240
2.08084550 2.39691380 4.90819760
6.42424800 2.73539960 3.19929380
6.82875470 3.72943970 5.37990420
1.15458630 5.18246540 7.24984300
3.23003330 5.41632460 8.56693620
4.24810540 7.18017890 3.32731060
6.56316990 6.80141420 2.61429050
6.06794760 7.10062770 4.97948360
2.65102140 6.72771970 5.74249010
--------------------------------------------------------------------------------------------------------
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 : 632
total energy-change (2. order) : 0.3648050E+03 (-0.1432043E+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 = 902.96810225
-Hartree energ DENC = -2697.80569106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82718768
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00480967
eigenvalues EBANDS = -272.90462667
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 364.80498052 eV
energy without entropy = 364.80979019 energy(sigma->0) = 364.80658374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3636787E+03 (-0.3523078E+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 = 902.96810225
-Hartree energ DENC = -2697.80569106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82718768
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00277444
eigenvalues EBANDS = -636.59088836
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.12630294 eV
energy without entropy = 1.12352850 energy(sigma->0) = 1.12537813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.9720576E+02 (-0.9689480E+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 = 902.96810225
-Hartree energ DENC = -2697.80569106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82718768
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02610118
eigenvalues EBANDS = -733.81997236
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.07945432 eV
energy without entropy = -96.10555549 energy(sigma->0) = -96.08815471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4119071E+01 (-0.4109172E+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 = 902.96810225
-Hartree energ DENC = -2697.80569106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82718768
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03202004
eigenvalues EBANDS = -737.94496236
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.19852546 eV
energy without entropy = -100.23054550 energy(sigma->0) = -100.20919880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.7955637E-01 (-0.7952373E-01)
number of electron 49.9999993 magnetization
augmentation part 2.6702136 magnetization
Broyden mixing:
rms(total) = 0.22172E+01 rms(broyden)= 0.22162E+01
rms(prec ) = 0.27295E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.96810225
-Hartree energ DENC = -2697.80569106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82718768
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03158766
eigenvalues EBANDS = -738.02408635
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.27808182 eV
energy without entropy = -100.30966949 energy(sigma->0) = -100.28861104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8596859E+01 (-0.3075263E+01)
number of electron 49.9999993 magnetization
augmentation part 2.1057166 magnetization
Broyden mixing:
rms(total) = 0.11639E+01 rms(broyden)= 0.11635E+01
rms(prec ) = 0.13002E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1668
1.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.96810225
-Hartree energ DENC = -2801.03453479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.56064090
PAW double counting = 3095.61969781 -3034.02547525
entropy T*S EENTRO = 0.02781413
eigenvalues EBANDS = -631.43261941
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.68122316 eV
energy without entropy = -91.70903729 energy(sigma->0) = -91.69049454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8382226E+00 (-0.1797725E+00)
number of electron 49.9999993 magnetization
augmentation part 2.0220655 magnetization
Broyden mixing:
rms(total) = 0.48208E+00 rms(broyden)= 0.48201E+00
rms(prec ) = 0.59186E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2645
1.1298 1.3993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.96810225
-Hartree energ DENC = -2827.52590539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.64898143
PAW double counting = 4698.77896973 -4637.28840461
entropy T*S EENTRO = 0.02766680
eigenvalues EBANDS = -606.08756199
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.84300058 eV
energy without entropy = -90.87066738 energy(sigma->0) = -90.85222285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3992530E+00 (-0.5584371E-01)
number of electron 49.9999993 magnetization
augmentation part 2.0440245 magnetization
Broyden mixing:
rms(total) = 0.16949E+00 rms(broyden)= 0.16947E+00
rms(prec ) = 0.23542E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4546
2.1765 1.0936 1.0936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.96810225
-Hartree energ DENC = -2843.39852772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.91723200
PAW double counting = 5412.87490588 -5351.39236850
entropy T*S EENTRO = 0.02759285
eigenvalues EBANDS = -591.07583555
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44374759 eV
energy without entropy = -90.47134044 energy(sigma->0) = -90.45294521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.9524903E-01 (-0.1262238E-01)
number of electron 49.9999993 magnetization
augmentation part 2.0481985 magnetization
Broyden mixing:
rms(total) = 0.46519E-01 rms(broyden)= 0.46497E-01
rms(prec ) = 0.95064E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4075
2.2959 1.1614 1.1614 1.0113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.96810225
-Hartree energ DENC = -2859.09526669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.90457606
PAW double counting = 5711.95385491 -5650.52591599
entropy T*S EENTRO = 0.02583724
eigenvalues EBANDS = -576.21483754
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34849856 eV
energy without entropy = -90.37433580 energy(sigma->0) = -90.35711097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9015622E-02 (-0.4301898E-02)
number of electron 49.9999993 magnetization
augmentation part 2.0395826 magnetization
Broyden mixing:
rms(total) = 0.34685E-01 rms(broyden)= 0.34669E-01
rms(prec ) = 0.66675E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3674
2.1995 1.6279 0.8928 1.0584 1.0584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.96810225
-Hartree energ DENC = -2865.92831503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.20432251
PAW double counting = 5745.98204501 -5684.56787171
entropy T*S EENTRO = 0.02594280
eigenvalues EBANDS = -569.65885996
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33948294 eV
energy without entropy = -90.36542574 energy(sigma->0) = -90.34813054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.1954177E-02 (-0.6233761E-03)
number of electron 49.9999993 magnetization
augmentation part 2.0407471 magnetization
Broyden mixing:
rms(total) = 0.14551E-01 rms(broyden)= 0.14541E-01
rms(prec ) = 0.42776E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4864
2.5057 2.3954 0.9326 0.9326 1.0761 1.0761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.96810225
-Hartree energ DENC = -2868.34133411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.22866639
PAW double counting = 5709.86187929 -5648.42132607
entropy T*S EENTRO = 0.02725320
eigenvalues EBANDS = -567.29982926
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34143711 eV
energy without entropy = -90.36869031 energy(sigma->0) = -90.35052151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.2710000E-02 (-0.5716671E-03)
number of electron 49.9999993 magnetization
augmentation part 2.0414129 magnetization
Broyden mixing:
rms(total) = 0.12438E-01 rms(broyden)= 0.12436E-01
rms(prec ) = 0.26290E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5513
2.9359 2.6101 1.1593 1.1593 0.9557 1.0193 1.0193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.96810225
-Hartree energ DENC = -2872.50739879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34344175
PAW double counting = 5696.70892747 -5635.25053477
entropy T*S EENTRO = 0.02718714
eigenvalues EBANDS = -563.26902335
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34414711 eV
energy without entropy = -90.37133425 energy(sigma->0) = -90.35320949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 762
total energy-change (2. order) :-0.4737685E-02 (-0.3368754E-03)
number of electron 49.9999993 magnetization
augmentation part 2.0404282 magnetization
Broyden mixing:
rms(total) = 0.91719E-02 rms(broyden)= 0.91649E-02
rms(prec ) = 0.15956E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5965
3.2894 2.5629 1.9721 1.0723 1.0723 0.8690 0.9670 0.9670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.96810225
-Hartree energ DENC = -2874.52843720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36106120
PAW double counting = 5680.09873843 -5618.63289533
entropy T*S EENTRO = 0.02672903
eigenvalues EBANDS = -561.27733437
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34888480 eV
energy without entropy = -90.37561383 energy(sigma->0) = -90.35779447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.3935015E-02 (-0.8521317E-04)
number of electron 49.9999993 magnetization
augmentation part 2.0403926 magnetization
Broyden mixing:
rms(total) = 0.54729E-02 rms(broyden)= 0.54724E-02
rms(prec ) = 0.91672E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7273
4.3661 2.5498 2.3131 1.2148 1.2148 0.9494 0.9494 0.9939 0.9939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.96810225
-Hartree energ DENC = -2875.32416008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37435956
PAW double counting = 5687.31292321 -5625.84585308
entropy T*S EENTRO = 0.02692465
eigenvalues EBANDS = -560.50026752
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35281981 eV
energy without entropy = -90.37974446 energy(sigma->0) = -90.36179470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.2190384E-02 (-0.6893385E-04)
number of electron 49.9999993 magnetization
augmentation part 2.0404979 magnetization
Broyden mixing:
rms(total) = 0.25198E-02 rms(broyden)= 0.25162E-02
rms(prec ) = 0.50010E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8044
5.4504 2.6152 2.2141 1.2775 1.2775 1.2800 0.9549 0.9549 1.0097 1.0097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.96810225
-Hartree energ DENC = -2875.82521674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38001530
PAW double counting = 5684.75624416 -5623.28959888
entropy T*S EENTRO = 0.02701871
eigenvalues EBANDS = -560.00672620
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35501020 eV
energy without entropy = -90.38202891 energy(sigma->0) = -90.36401644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1593503E-02 (-0.1800812E-04)
number of electron 49.9999993 magnetization
augmentation part 2.0403354 magnetization
Broyden mixing:
rms(total) = 0.15344E-02 rms(broyden)= 0.15339E-02
rms(prec ) = 0.30266E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8232
5.7074 2.8462 2.4850 1.5800 1.2476 1.2476 1.0085 1.0085 0.8980 1.0133
1.0133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.96810225
-Hartree energ DENC = -2875.80576046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37076917
PAW double counting = 5684.62731538 -5623.16051734
entropy T*S EENTRO = 0.02699202
eigenvalues EBANDS = -560.01865593
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35660370 eV
energy without entropy = -90.38359572 energy(sigma->0) = -90.36560104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 618
total energy-change (2. order) :-0.9233669E-03 (-0.8237441E-05)
number of electron 49.9999993 magnetization
augmentation part 2.0403945 magnetization
Broyden mixing:
rms(total) = 0.82119E-03 rms(broyden)= 0.82098E-03
rms(prec ) = 0.16062E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9170
6.6099 3.2976 2.5114 2.0673 1.2721 1.2721 1.0074 1.0074 1.0720 1.0720
0.9076 0.9076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.96810225
-Hartree energ DENC = -2875.85106664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36911665
PAW double counting = 5685.99074352 -5624.52365027
entropy T*S EENTRO = 0.02701417
eigenvalues EBANDS = -559.97293795
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35752707 eV
energy without entropy = -90.38454124 energy(sigma->0) = -90.36653179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) :-0.4390152E-03 (-0.4705346E-05)
number of electron 49.9999993 magnetization
augmentation part 2.0404679 magnetization
Broyden mixing:
rms(total) = 0.66035E-03 rms(broyden)= 0.66006E-03
rms(prec ) = 0.10035E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9218
6.8122 3.5562 2.3814 2.3814 1.2091 1.2091 1.2500 1.2500 1.0489 0.9359
0.9359 1.0066 1.0066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.96810225
-Hartree energ DENC = -2875.84438433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36708954
PAW double counting = 5685.41095431 -5623.94370264
entropy T*S EENTRO = 0.02700774
eigenvalues EBANDS = -559.97818415
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35796608 eV
energy without entropy = -90.38497382 energy(sigma->0) = -90.36696866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 506
total energy-change (2. order) :-0.1821087E-03 (-0.1774303E-05)
number of electron 49.9999993 magnetization
augmentation part 2.0404184 magnetization
Broyden mixing:
rms(total) = 0.34167E-03 rms(broyden)= 0.34140E-03
rms(prec ) = 0.52804E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0113
7.5102 4.2473 2.5858 2.5858 1.7130 1.2870 1.2870 1.0041 1.0041 1.0655
1.0655 0.8908 0.9561 0.9561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.96810225
-Hartree energ DENC = -2875.81920560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36595010
PAW double counting = 5685.27475968 -5623.80746600
entropy T*S EENTRO = 0.02699439
eigenvalues EBANDS = -560.00243420
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35814819 eV
energy without entropy = -90.38514258 energy(sigma->0) = -90.36714632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.6578209E-04 (-0.1099469E-05)
number of electron 49.9999993 magnetization
augmentation part 2.0403616 magnetization
Broyden mixing:
rms(total) = 0.47759E-03 rms(broyden)= 0.47747E-03
rms(prec ) = 0.61605E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9544
7.6045 4.3427 2.6749 2.5818 1.7870 1.2564 1.2564 1.0377 1.0377 0.9135
0.9135 1.0055 1.0055 0.9496 0.9496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.96810225
-Hartree energ DENC = -2875.82405844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36649031
PAW double counting = 5685.24219803 -5623.77495921
entropy T*S EENTRO = 0.02699825
eigenvalues EBANDS = -559.99813637
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35821397 eV
energy without entropy = -90.38521223 energy(sigma->0) = -90.36721339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1391399E-04 (-0.2656501E-06)
number of electron 49.9999993 magnetization
augmentation part 2.0403511 magnetization
Broyden mixing:
rms(total) = 0.24107E-03 rms(broyden)= 0.24100E-03
rms(prec ) = 0.32351E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9758
7.7206 4.5792 2.5202 2.5202 2.1246 1.2671 1.2671 1.0058 1.0058 1.3674
1.1674 1.1674 0.9226 0.9226 1.0275 1.0275
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.96810225
-Hartree energ DENC = -2875.82287819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36653503
PAW double counting = 5685.09230151 -5623.62507248
entropy T*S EENTRO = 0.02700343
eigenvalues EBANDS = -559.99937063
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35822789 eV
energy without entropy = -90.38523131 energy(sigma->0) = -90.36722903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 429
total energy-change (2. order) :-0.1784413E-04 (-0.8506704E-06)
number of electron 49.9999993 magnetization
augmentation part 2.0404483 magnetization
Broyden mixing:
rms(total) = 0.44813E-03 rms(broyden)= 0.44782E-03
rms(prec ) = 0.57126E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9384
7.7783 4.6610 2.7359 2.2626 2.2626 1.1463 1.1463 1.6199 1.0062 1.0062
1.2381 1.2381 1.1052 0.9392 0.9392 0.8863 0.9820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.96810225
-Hartree energ DENC = -2875.81426196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36619753
PAW double counting = 5684.89971761 -5623.43242140
entropy T*S EENTRO = 0.02700534
eigenvalues EBANDS = -560.00773629
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35824573 eV
energy without entropy = -90.38525107 energy(sigma->0) = -90.36724751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.2314277E-05 (-0.1938175E-06)
number of electron 49.9999993 magnetization
augmentation part 2.0404483 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.96810225
-Hartree energ DENC = -2875.82346704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36671213
PAW double counting = 5685.12964542 -5623.66247273
entropy T*S EENTRO = 0.02700166
eigenvalues EBANDS = -559.99892094
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35824805 eV
energy without entropy = -90.38524971 energy(sigma->0) = -90.36724860
--------------------------------------------------------------------------------------------------------
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 -79.7377 2 -79.5759 3 -79.6567 4 -79.4812 5 -93.1590
6 -93.0506 7 -92.9580 8 -92.6477 9 -39.7143 10 -39.6780
11 -39.6555 12 -39.6443 13 -39.6012 14 -39.5007 15 -39.5948
16 -39.4986 17 -39.4876 18 -44.0062
E-fermi : -5.7697 XC(G=0): -2.6590 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1840 2.00000
2 -23.9338 2.00000
3 -23.6083 2.00000
4 -23.3374 2.00000
5 -14.0774 2.00000
6 -13.2503 2.00000
7 -12.4466 2.00000
8 -11.4007 2.00000
9 -10.4537 2.00000
10 -9.9313 2.00000
11 -9.4413 2.00000
12 -9.2455 2.00000
13 -8.9698 2.00000
14 -8.7536 2.00000
15 -8.2347 2.00000
16 -8.0710 2.00000
17 -7.8414 2.00000
18 -7.4279 2.00000
19 -7.2037 2.00000
20 -6.9585 2.00000
21 -6.6485 2.00000
22 -6.3700 2.00019
23 -6.2537 2.00328
24 -6.0324 2.06876
25 -5.9086 1.91570
26 -0.0360 0.00000
27 0.2083 0.00000
28 0.5056 0.00000
29 0.6311 0.00000
30 0.8033 0.00000
31 1.1711 0.00000
32 1.4462 0.00000
33 1.4885 0.00000
34 1.6382 0.00000
35 1.6544 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1846 2.00000
2 -23.9342 2.00000
3 -23.6088 2.00000
4 -23.3378 2.00000
5 -14.0776 2.00000
6 -13.2507 2.00000
7 -12.4471 2.00000
8 -11.4012 2.00000
9 -10.4525 2.00000
10 -9.9327 2.00000
11 -9.4433 2.00000
12 -9.2454 2.00000
13 -8.9689 2.00000
14 -8.7544 2.00000
15 -8.2354 2.00000
16 -8.0715 2.00000
17 -7.8420 2.00000
18 -7.4281 2.00000
19 -7.2051 2.00000
20 -6.9606 2.00000
21 -6.6490 2.00000
22 -6.3707 2.00018
23 -6.2549 2.00321
24 -6.0281 2.06966
25 -5.9152 1.93822
26 0.1225 0.00000
27 0.2613 0.00000
28 0.4813 0.00000
29 0.5943 0.00000
30 0.7464 0.00000
31 0.9601 0.00000
32 1.3091 0.00000
33 1.4416 0.00000
34 1.6616 0.00000
35 1.7324 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1846 2.00000
2 -23.9342 2.00000
3 -23.6088 2.00000
4 -23.3378 2.00000
5 -14.0772 2.00000
6 -13.2506 2.00000
7 -12.4483 2.00000
8 -11.4017 2.00000
9 -10.4501 2.00000
10 -9.9323 2.00000
11 -9.4442 2.00000
12 -9.2492 2.00000
13 -8.9685 2.00000
14 -8.7511 2.00000
15 -8.2359 2.00000
16 -8.0728 2.00000
17 -7.8434 2.00000
18 -7.4277 2.00000
19 -7.2037 2.00000
20 -6.9629 2.00000
21 -6.6479 2.00000
22 -6.3709 2.00018
23 -6.2518 2.00342
24 -6.0315 2.06896
25 -5.9087 1.91627
26 0.0181 0.00000
27 0.2476 0.00000
28 0.4614 0.00000
29 0.6447 0.00000
30 0.9303 0.00000
31 1.0201 0.00000
32 1.1347 0.00000
33 1.5577 0.00000
34 1.6580 0.00000
35 1.6944 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1847 2.00000
2 -23.9342 2.00000
3 -23.6088 2.00000
4 -23.3378 2.00000
5 -14.0776 2.00000
6 -13.2504 2.00000
7 -12.4472 2.00000
8 -11.4014 2.00000
9 -10.4536 2.00000
10 -9.9318 2.00000
11 -9.4422 2.00000
12 -9.2465 2.00000
13 -8.9688 2.00000
14 -8.7555 2.00000
15 -8.2327 2.00000
16 -8.0740 2.00000
17 -7.8419 2.00000
18 -7.4280 2.00000
19 -7.2060 2.00000
20 -6.9587 2.00000
21 -6.6480 2.00000
22 -6.3707 2.00018
23 -6.2546 2.00322
24 -6.0336 2.06848
25 -5.9096 1.91949
26 0.0300 0.00000
27 0.2300 0.00000
28 0.4914 0.00000
29 0.6663 0.00000
30 0.7360 0.00000
31 1.1219 0.00000
32 1.2781 0.00000
33 1.5330 0.00000
34 1.5356 0.00000
35 1.7188 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1845 2.00000
2 -23.9342 2.00000
3 -23.6088 2.00000
4 -23.3379 2.00000
5 -14.0772 2.00000
6 -13.2505 2.00000
7 -12.4483 2.00000
8 -11.4018 2.00000
9 -10.4486 2.00000
10 -9.9332 2.00000
11 -9.4456 2.00000
12 -9.2486 2.00000
13 -8.9671 2.00000
14 -8.7514 2.00000
15 -8.2359 2.00000
16 -8.0729 2.00000
17 -7.8436 2.00000
18 -7.4273 2.00000
19 -7.2041 2.00000
20 -6.9642 2.00000
21 -6.6475 2.00000
22 -6.3707 2.00018
23 -6.2518 2.00343
24 -6.0266 2.06990
25 -5.9146 1.93611
26 0.1564 0.00000
27 0.2906 0.00000
28 0.5202 0.00000
29 0.5697 0.00000
30 0.8034 0.00000
31 1.0173 0.00000
32 1.1988 0.00000
33 1.3484 0.00000
34 1.4570 0.00000
35 1.6868 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1845 2.00000
2 -23.9341 2.00000
3 -23.6089 2.00000
4 -23.3379 2.00000
5 -14.0773 2.00000
6 -13.2503 2.00000
7 -12.4484 2.00000
8 -11.4018 2.00000
9 -10.4497 2.00000
10 -9.9324 2.00000
11 -9.4445 2.00000
12 -9.2496 2.00000
13 -8.9667 2.00000
14 -8.7525 2.00000
15 -8.2332 2.00000
16 -8.0753 2.00000
17 -7.8434 2.00000
18 -7.4273 2.00000
19 -7.2052 2.00000
20 -6.9622 2.00000
21 -6.6468 2.00000
22 -6.3710 2.00018
23 -6.2519 2.00342
24 -6.0321 2.06884
25 -5.9089 1.91692
26 0.0409 0.00000
27 0.2658 0.00000
28 0.5069 0.00000
29 0.6586 0.00000
30 0.8642 0.00000
31 1.0496 0.00000
32 1.2606 0.00000
33 1.3865 0.00000
34 1.5457 0.00000
35 1.6140 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1845 2.00000
2 -23.9342 2.00000
3 -23.6088 2.00000
4 -23.3378 2.00000
5 -14.0777 2.00000
6 -13.2504 2.00000
7 -12.4474 2.00000
8 -11.4013 2.00000
9 -10.4521 2.00000
10 -9.9328 2.00000
11 -9.4436 2.00000
12 -9.2458 2.00000
13 -8.9673 2.00000
14 -8.7555 2.00000
15 -8.2328 2.00000
16 -8.0741 2.00000
17 -7.8418 2.00000
18 -7.4275 2.00000
19 -7.2066 2.00000
20 -6.9600 2.00000
21 -6.6480 2.00000
22 -6.3708 2.00018
23 -6.2547 2.00322
24 -6.0283 2.06961
25 -5.9157 1.93969
26 0.1298 0.00000
27 0.2894 0.00000
28 0.5255 0.00000
29 0.6362 0.00000
30 0.8001 0.00000
31 1.0063 0.00000
32 1.2320 0.00000
33 1.3981 0.00000
34 1.5008 0.00000
35 1.6674 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1842 2.00000
2 -23.9337 2.00000
3 -23.6084 2.00000
4 -23.3374 2.00000
5 -14.0771 2.00000
6 -13.2501 2.00000
7 -12.4482 2.00000
8 -11.4015 2.00000
9 -10.4480 2.00000
10 -9.9331 2.00000
11 -9.4456 2.00000
12 -9.2487 2.00000
13 -8.9651 2.00000
14 -8.7523 2.00000
15 -8.2328 2.00000
16 -8.0751 2.00000
17 -7.8430 2.00000
18 -7.4260 2.00000
19 -7.2051 2.00000
20 -6.9631 2.00000
21 -6.6461 2.00000
22 -6.3705 2.00018
23 -6.2513 2.00346
24 -6.0264 2.06993
25 -5.9143 1.93536
26 0.1599 0.00000
27 0.3041 0.00000
28 0.5342 0.00000
29 0.5854 0.00000
30 0.8970 0.00000
31 1.0986 0.00000
32 1.2402 0.00000
33 1.3486 0.00000
34 1.3771 0.00000
35 1.6984 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
13.689 -16.774 -0.034 -0.015 0.007 0.043 0.018 -0.008
-16.774 20.583 0.044 0.019 -0.008 -0.055 -0.024 0.011
-0.034 0.044 -10.260 0.026 -0.049 12.675 -0.034 0.065
-0.015 0.019 0.026 -10.268 0.067 -0.034 12.685 -0.090
0.007 -0.008 -0.049 0.067 -10.342 0.065 -0.090 12.785
0.043 -0.055 12.675 -0.034 0.065 -15.578 0.046 -0.087
0.018 -0.024 -0.034 12.685 -0.090 0.046 -15.592 0.121
-0.008 0.011 0.065 -0.090 12.785 -0.087 0.121 -15.726
total augmentation occupancy for first ion, spin component: 1
3.030 0.583 0.119 0.051 -0.023 0.048 0.021 -0.009
0.583 0.141 0.110 0.047 -0.021 0.021 0.009 -0.004
0.119 0.110 2.287 -0.052 0.098 0.288 -0.035 0.066
0.051 0.047 -0.052 2.310 -0.138 -0.035 0.299 -0.092
-0.023 -0.021 0.098 -0.138 2.453 0.066 -0.092 0.399
0.048 0.021 0.288 -0.035 0.066 0.041 -0.010 0.019
0.021 0.009 -0.035 0.299 -0.092 -0.010 0.045 -0.026
-0.009 -0.004 0.066 -0.092 0.399 0.019 -0.026 0.073
------------------------ 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 -85.81595 982.39003 6.39196 1.84838 -151.35979 -636.18193
Hartree 673.62843 1405.91803 796.28136 4.09573 -77.81832 -466.58073
E(xc) -204.21033 -203.44486 -204.34528 -0.05716 -0.24877 -0.32718
Local -1170.96143 -2938.37400 -1394.96261 -13.58524 216.93478 1093.87705
n-local 16.12026 16.73255 16.21509 -0.41346 -0.02990 0.74228
augment 7.53552 6.26281 7.91515 0.57251 0.65848 0.14728
Kinetic 753.33241 719.67275 761.77119 6.87635 12.00679 8.46510
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8380339 -3.3096376 -3.2000798 -0.6628870 0.1432720 0.1418718
in kB -4.5470336 -5.3026264 -5.1270953 -1.0620625 0.2295472 0.2273038
external PRESSURE = -4.9922518 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.439E+02 0.167E+03 0.544E+02 0.466E+02 -.182E+03 -.604E+02 -.267E+01 0.140E+02 0.596E+01 -.991E-04 -.920E-04 0.206E-03
-.161E+02 -.405E+02 0.132E+03 -.129E+01 0.371E+02 -.141E+03 0.175E+02 0.325E+01 0.921E+01 0.334E-03 0.153E-03 0.231E-04
0.456E+02 0.825E+02 -.166E+03 -.383E+02 -.905E+02 0.183E+03 -.737E+01 0.774E+01 -.173E+02 -.168E-03 -.202E-03 0.169E-03
-.220E+01 -.144E+03 0.344E+01 0.391E+02 0.135E+03 -.103E+02 -.367E+02 0.859E+01 0.750E+01 0.100E-03 0.190E-03 0.154E-03
0.102E+03 0.145E+03 0.954E-01 -.105E+03 -.147E+03 -.102E+01 0.237E+01 0.258E+01 0.112E+01 -.101E-02 -.119E-03 0.807E-03
-.159E+03 0.624E+02 0.362E+02 0.163E+03 -.629E+02 -.365E+02 -.424E+01 0.662E+00 0.305E+00 0.874E-03 0.563E-03 -.450E-03
0.994E+02 -.606E+02 -.134E+03 -.101E+03 0.626E+02 0.136E+03 0.209E+01 -.149E+01 -.308E+01 0.101E-03 -.289E-03 -.850E-04
-.535E+02 -.143E+03 0.500E+02 0.541E+02 0.147E+03 -.505E+02 -.484E+00 -.315E+01 0.587E+00 -.490E-04 0.654E-04 0.114E-04
0.554E+01 0.452E+02 -.209E+02 -.530E+01 -.479E+02 0.224E+02 -.235E+00 0.283E+01 -.143E+01 -.648E-04 -.201E-04 -.774E-05
0.446E+02 0.152E+02 0.273E+02 -.471E+02 -.151E+02 -.292E+02 0.247E+01 -.113E+00 0.194E+01 -.346E-04 -.408E-04 0.543E-04
-.307E+02 0.271E+02 0.366E+02 0.321E+02 -.288E+02 -.393E+02 -.134E+01 0.162E+01 0.248E+01 0.557E-04 -.271E-04 0.550E-05
-.458E+02 0.111E+01 -.265E+02 0.480E+02 -.556E+00 0.289E+02 -.216E+01 -.539E+00 -.225E+01 0.339E-04 -.151E-04 -.451E-04
0.495E+02 -.887E+01 -.129E+02 -.527E+02 0.907E+01 0.129E+02 0.311E+01 -.279E+00 0.264E-01 0.318E-04 -.278E-04 0.885E-06
-.706E+01 -.166E+02 -.474E+02 0.841E+01 0.174E+02 0.504E+02 -.133E+01 -.817E+00 -.287E+01 -.227E-04 -.107E-04 -.356E-04
0.246E+02 -.303E+02 0.220E+02 -.272E+02 0.317E+02 -.228E+02 0.270E+01 -.133E+01 0.745E+00 0.667E-04 0.300E-04 0.374E-04
-.293E+02 -.186E+02 0.303E+02 0.313E+02 0.192E+02 -.324E+02 -.205E+01 -.555E+00 0.215E+01 -.403E-04 0.413E-04 0.343E-04
-.250E+02 -.286E+02 -.229E+02 0.260E+02 0.296E+02 0.253E+02 -.102E+01 -.115E+01 -.258E+01 -.536E-04 0.284E-04 -.655E-04
0.653E+02 -.795E+02 0.327E+02 -.709E+02 0.858E+02 -.361E+02 0.527E+01 -.602E+01 0.315E+01 0.734E-04 -.184E-04 0.480E-04
-----------------------------------------------------------------------------------------------
0.241E+02 -.258E+02 -.564E+01 0.000E+00 -.426E-13 -.426E-13 -.241E+02 0.258E+02 0.565E+01 0.128E-03 0.208E-03 0.862E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.60597 2.55853 4.92344 0.056912 -0.058192 -0.036310
5.24681 4.90947 3.77047 0.146830 -0.129858 0.013291
3.11954 3.50813 6.98461 -0.005153 -0.316841 -0.280993
3.26002 6.06561 6.07775 0.131397 -0.690782 0.591082
3.25785 2.34199 5.82080 -0.099325 0.175761 0.192903
5.81822 3.47462 4.32273 -0.014346 0.199208 -0.012147
2.63954 5.04952 7.26691 0.198883 0.522662 -0.417573
5.54024 6.52997 3.68371 0.059028 0.219903 0.126319
3.36395 1.01687 6.49239 -0.000275 0.088122 0.017399
2.08085 2.39691 4.90820 -0.028414 0.003051 0.017542
6.42425 2.73540 3.19929 0.035909 -0.136888 -0.178358
6.82875 3.72944 5.37990 0.056245 0.012643 0.151460
1.15459 5.18247 7.24984 -0.030326 -0.075083 0.029280
3.23003 5.41632 8.56694 0.019260 0.018971 0.197591
4.24811 7.18018 3.32731 0.041717 0.071769 -0.017764
6.56317 6.80141 2.61429 -0.132756 -0.047226 0.084428
6.06795 7.10063 4.97948 -0.106607 -0.187529 -0.230385
2.65102 6.72772 5.74249 -0.328980 0.330309 -0.247764
-----------------------------------------------------------------------------------
total drift: -0.005681 0.003992 0.014901
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3582480462 eV
energy without entropy= -90.3852497083 energy(sigma->0) = -90.36724860
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.234 2.985 0.005 4.223
2 1.236 2.970 0.005 4.211
3 1.237 2.970 0.005 4.212
4 1.245 2.944 0.011 4.199
5 0.670 0.954 0.305 1.929
6 0.671 0.966 0.314 1.950
7 0.675 0.957 0.292 1.924
8 0.686 0.968 0.200 1.854
9 0.152 0.001 0.000 0.152
10 0.152 0.001 0.000 0.153
11 0.154 0.001 0.000 0.154
12 0.153 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.154 0.001 0.000 0.155
15 0.151 0.001 0.000 0.152
16 0.150 0.001 0.000 0.150
17 0.148 0.001 0.000 0.149
18 0.157 0.006 0.000 0.164
--------------------------------------------------
tot 9.17 15.73 1.14 26.04
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 162.818
User time (sec): 161.867
System time (sec): 0.952
Elapsed time (sec): 162.999
Maximum memory used (kb): 894360.
Average memory used (kb): N/A
Minor page faults: 142408
Major page faults: 0
Voluntary context switches: 5466