./iterations/neb0_image03_iter225_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 06:59:52
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 0.457 0.266 0.491- 6 1.63 5 1.64
2 0.533 0.495 0.369- 6 1.64 8 1.65
3 0.305 0.351 0.700- 5 1.64 7 1.64
4 0.316 0.616 0.630- 18 0.98 7 1.66
5 0.324 0.238 0.582- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.583 0.351 0.430- 11 1.48 12 1.49 1 1.63 2 1.64
7 0.257 0.504 0.737- 14 1.48 13 1.49 3 1.64 4 1.66
8 0.563 0.656 0.362- 15 1.49 17 1.49 16 1.49 2 1.65
9 0.340 0.106 0.649- 5 1.49
10 0.206 0.240 0.490- 5 1.49
11 0.642 0.270 0.321- 6 1.48
12 0.683 0.376 0.537- 6 1.49
13 0.109 0.510 0.736- 7 1.49
14 0.317 0.536 0.869- 7 1.48
15 0.436 0.724 0.327- 8 1.49
16 0.664 0.684 0.256- 8 1.49
17 0.614 0.708 0.492- 8 1.49
18 0.259 0.639 0.554- 4 0.98
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)
0.456909390 0.266445340 0.490612380
0.533166010 0.494552710 0.369088850
0.305033050 0.351208430 0.699662530
0.316319440 0.616404900 0.629854080
0.324016440 0.238052320 0.581928770
0.582947440 0.351060120 0.429927910
0.257267520 0.504024410 0.737312010
0.563440380 0.656452870 0.362057560
0.340433240 0.106330720 0.649139930
0.206406660 0.239896990 0.490192100
0.641620120 0.269911600 0.320708300
0.682885760 0.376018520 0.537383100
0.108507670 0.510427910 0.736452230
0.317076110 0.536440920 0.868671870
0.436064030 0.724131000 0.326632470
0.664374530 0.683641480 0.255629440
0.614385790 0.708342400 0.491741050
0.259232630 0.639175430 0.554063130
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)
0.45690939 0.26644534 0.49061238
0.53316601 0.49455271 0.36908885
0.30503305 0.35120843 0.69966253
0.31631944 0.61640490 0.62985408
0.32401644 0.23805232 0.58192877
0.58294744 0.35106012 0.42992791
0.25726752 0.50402441 0.73731201
0.56344038 0.65645287 0.36205756
0.34043324 0.10633072 0.64913993
0.20640666 0.23989699 0.49019210
0.64162012 0.26991160 0.32070830
0.68288576 0.37601852 0.53738310
0.10850767 0.51042791 0.73645223
0.31707611 0.53644092 0.86867187
0.43606403 0.72413100 0.32663247
0.66437453 0.68364148 0.25562944
0.61438579 0.70834240 0.49174105
0.25923263 0.63917543 0.55406313
position of ions in cartesian coordinates (Angst):
4.56909390 2.66445340 4.90612380
5.33166010 4.94552710 3.69088850
3.05033050 3.51208430 6.99662530
3.16319440 6.16404900 6.29854080
3.24016440 2.38052320 5.81928770
5.82947440 3.51060120 4.29927910
2.57267520 5.04024410 7.37312010
5.63440380 6.56452870 3.62057560
3.40433240 1.06330720 6.49139930
2.06406660 2.39896990 4.90192100
6.41620120 2.69911600 3.20708300
6.82885760 3.76018520 5.37383100
1.08507670 5.10427910 7.36452230
3.17076110 5.36440920 8.68671870
4.36064030 7.24131000 3.26632470
6.64374530 6.83641480 2.55629440
6.14385790 7.08342400 4.91741050
2.59232630 6.39175430 5.54063130
--------------------------------------------------------------------------------------------------------
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 4063 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3635517E+03 (-0.1432524E+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 = 853.98599709
-Hartree energ DENC = -2648.57315162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79825441
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00783746
eigenvalues EBANDS = -274.39203000
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.55172533 eV
energy without entropy = 363.54388787 energy(sigma->0) = 363.54911285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.3637794E+03 (-0.3540731E+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 = 853.98599709
-Hartree energ DENC = -2648.57315162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79825441
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00197923
eigenvalues EBANDS = -638.16554542
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -0.22764831 eV
energy without entropy = -0.22962754 energy(sigma->0) = -0.22830805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9588037E+02 (-0.9557223E+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 = 853.98599709
-Hartree energ DENC = -2648.57315162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79825441
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02236048
eigenvalues EBANDS = -734.06629969
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.10802133 eV
energy without entropy = -96.13038181 energy(sigma->0) = -96.11547483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4192043E+01 (-0.4181256E+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 = 853.98599709
-Hartree energ DENC = -2648.57315162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79825441
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02624661
eigenvalues EBANDS = -738.26222931
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.30006482 eV
energy without entropy = -100.32631143 energy(sigma->0) = -100.30881369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8257915E-01 (-0.8254646E-01)
number of electron 49.9999957 magnetization
augmentation part 2.6704228 magnetization
Broyden mixing:
rms(total) = 0.22248E+01 rms(broyden)= 0.22238E+01
rms(prec ) = 0.27369E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.98599709
-Hartree energ DENC = -2648.57315162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79825441
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02594642
eigenvalues EBANDS = -738.34450827
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.38264397 eV
energy without entropy = -100.40859039 energy(sigma->0) = -100.39129278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8646014E+01 (-0.3105766E+01)
number of electron 49.9999963 magnetization
augmentation part 2.1081142 magnetization
Broyden mixing:
rms(total) = 0.11721E+01 rms(broyden)= 0.11717E+01
rms(prec ) = 0.13073E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1680
1.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.98599709
-Hartree energ DENC = -2752.03275705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.56689524
PAW double counting = 3108.37756354 -3046.79292757
entropy T*S EENTRO = 0.02740168
eigenvalues EBANDS = -631.50395385
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.73662972 eV
energy without entropy = -91.76403140 energy(sigma->0) = -91.74576361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8487578E+00 (-0.1805094E+00)
number of electron 49.9999965 magnetization
augmentation part 2.0214244 magnetization
Broyden mixing:
rms(total) = 0.48480E+00 rms(broyden)= 0.48473E+00
rms(prec ) = 0.59338E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2622
1.1348 1.3897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.98599709
-Hartree energ DENC = -2778.62219488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.67494328
PAW double counting = 4739.33114250 -4677.85746208
entropy T*S EENTRO = 0.02466030
eigenvalues EBANDS = -606.06010933
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.88787192 eV
energy without entropy = -90.91253222 energy(sigma->0) = -90.89609202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.3964498E+00 (-0.5697660E-01)
number of electron 49.9999965 magnetization
augmentation part 2.0440785 magnetization
Broyden mixing:
rms(total) = 0.16847E+00 rms(broyden)= 0.16846E+00
rms(prec ) = 0.23215E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4657
2.1910 1.1030 1.1030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.98599709
-Hartree energ DENC = -2793.99207080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.93153577
PAW double counting = 5458.74983035 -5397.28008482
entropy T*S EENTRO = 0.02350005
eigenvalues EBANDS = -591.54528094
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.49142212 eV
energy without entropy = -90.51492216 energy(sigma->0) = -90.49925547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.9318163E-01 (-0.1333323E-01)
number of electron 49.9999965 magnetization
augmentation part 2.0476871 magnetization
Broyden mixing:
rms(total) = 0.43765E-01 rms(broyden)= 0.43744E-01
rms(prec ) = 0.89684E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5283
2.3960 1.1092 1.1092 1.4987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.98599709
-Hartree energ DENC = -2810.21142868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.96542534
PAW double counting = 5760.51182455 -5699.09719134
entropy T*S EENTRO = 0.02262233
eigenvalues EBANDS = -576.21064096
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39824049 eV
energy without entropy = -90.42086282 energy(sigma->0) = -90.40578126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.7366365E-02 (-0.5241113E-02)
number of electron 49.9999965 magnetization
augmentation part 2.0367058 magnetization
Broyden mixing:
rms(total) = 0.34531E-01 rms(broyden)= 0.34515E-01
rms(prec ) = 0.58771E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5182
2.2146 2.2146 0.9170 1.1225 1.1225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.98599709
-Hartree energ DENC = -2819.26712854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34980951
PAW double counting = 5801.36827505 -5739.96877697
entropy T*S EENTRO = 0.02152284
eigenvalues EBANDS = -567.51572430
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39087412 eV
energy without entropy = -90.41239696 energy(sigma->0) = -90.39804840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.4227851E-02 (-0.8870556E-03)
number of electron 49.9999965 magnetization
augmentation part 2.0404138 magnetization
Broyden mixing:
rms(total) = 0.12409E-01 rms(broyden)= 0.12406E-01
rms(prec ) = 0.33660E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5384
2.6464 2.0847 1.0671 1.0671 1.1826 1.1826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.98599709
-Hartree energ DENC = -2819.96693333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27475148
PAW double counting = 5741.80988716 -5680.37393848
entropy T*S EENTRO = 0.02169376
eigenvalues EBANDS = -566.78171086
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39510197 eV
energy without entropy = -90.41679574 energy(sigma->0) = -90.40233323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.3506019E-02 (-0.6626559E-03)
number of electron 49.9999965 magnetization
augmentation part 2.0431320 magnetization
Broyden mixing:
rms(total) = 0.13628E-01 rms(broyden)= 0.13621E-01
rms(prec ) = 0.24693E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5554
2.7245 2.7245 1.1784 1.1784 0.9781 1.0519 1.0519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.98599709
-Hartree energ DENC = -2822.79596414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36179846
PAW double counting = 5744.19416418 -5682.74728683
entropy T*S EENTRO = 0.02142185
eigenvalues EBANDS = -564.05388981
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39860799 eV
energy without entropy = -90.42002985 energy(sigma->0) = -90.40574861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 845
total energy-change (2. order) :-0.3486761E-02 (-0.1984253E-03)
number of electron 49.9999965 magnetization
augmentation part 2.0416590 magnetization
Broyden mixing:
rms(total) = 0.89393E-02 rms(broyden)= 0.89371E-02
rms(prec ) = 0.15647E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6457
3.4159 2.4434 2.0819 0.9334 1.0842 1.0842 1.0611 1.0611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.98599709
-Hartree energ DENC = -2823.91981701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35499641
PAW double counting = 5726.70620830 -5665.25438095
entropy T*S EENTRO = 0.02091036
eigenvalues EBANDS = -562.93116016
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40209475 eV
energy without entropy = -90.42300512 energy(sigma->0) = -90.40906487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.3247408E-02 (-0.1367239E-03)
number of electron 49.9999965 magnetization
augmentation part 2.0402364 magnetization
Broyden mixing:
rms(total) = 0.68141E-02 rms(broyden)= 0.68120E-02
rms(prec ) = 0.10197E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7078
4.3194 2.4258 2.4258 1.1602 1.1602 1.0701 0.8960 0.9564 0.9564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.98599709
-Hartree energ DENC = -2825.33341898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39955006
PAW double counting = 5742.35177562 -5680.90057507
entropy T*S EENTRO = 0.02058222
eigenvalues EBANDS = -561.56440430
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40534216 eV
energy without entropy = -90.42592438 energy(sigma->0) = -90.41220290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.2129989E-02 (-0.3146133E-04)
number of electron 49.9999965 magnetization
augmentation part 2.0399794 magnetization
Broyden mixing:
rms(total) = 0.40951E-02 rms(broyden)= 0.40946E-02
rms(prec ) = 0.63852E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8232
5.3858 2.6688 2.3817 1.4949 1.0648 1.0648 1.1160 1.1160 0.9517 0.9873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.98599709
-Hartree energ DENC = -2825.73768789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40503551
PAW double counting = 5740.70484816 -5679.25501611
entropy T*S EENTRO = 0.02056935
eigenvalues EBANDS = -561.16636947
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40747215 eV
energy without entropy = -90.42804150 energy(sigma->0) = -90.41432860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1748143E-02 (-0.7350758E-04)
number of electron 49.9999965 magnetization
augmentation part 2.0417048 magnetization
Broyden mixing:
rms(total) = 0.35617E-02 rms(broyden)= 0.35579E-02
rms(prec ) = 0.49126E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8275
5.9070 2.7752 2.4580 1.7076 1.0508 1.0508 1.1491 1.1491 0.9947 0.9299
0.9299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.98599709
-Hartree energ DENC = -2825.65803506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38884294
PAW double counting = 5735.48186527 -5674.02918273
entropy T*S EENTRO = 0.02067933
eigenvalues EBANDS = -561.23453832
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40922029 eV
energy without entropy = -90.42989963 energy(sigma->0) = -90.41611340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.5763061E-03 (-0.1100206E-04)
number of electron 49.9999965 magnetization
augmentation part 2.0412571 magnetization
Broyden mixing:
rms(total) = 0.20656E-02 rms(broyden)= 0.20653E-02
rms(prec ) = 0.27536E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8405
6.1148 2.8378 2.3609 1.9500 1.0939 1.0939 1.4346 1.1718 1.1718 1.0385
0.9090 0.9090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.98599709
-Hartree energ DENC = -2825.72823354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39086647
PAW double counting = 5738.22934550 -5676.77831466
entropy T*S EENTRO = 0.02058611
eigenvalues EBANDS = -561.16519477
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40979660 eV
energy without entropy = -90.43038271 energy(sigma->0) = -90.41665864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.5036024E-03 (-0.1828797E-04)
number of electron 49.9999965 magnetization
augmentation part 2.0408475 magnetization
Broyden mixing:
rms(total) = 0.13089E-02 rms(broyden)= 0.13068E-02
rms(prec ) = 0.17373E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9259
6.9604 3.6871 2.5720 2.1596 1.0921 1.0921 1.3620 1.1031 1.1031 1.0267
1.0267 0.9260 0.9260
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.98599709
-Hartree energ DENC = -2825.70465038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38843871
PAW double counting = 5740.09348684 -5678.64248114
entropy T*S EENTRO = 0.02047852
eigenvalues EBANDS = -561.18672103
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41030020 eV
energy without entropy = -90.43077872 energy(sigma->0) = -90.41712637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.1056273E-03 (-0.1179841E-05)
number of electron 49.9999965 magnetization
augmentation part 2.0408819 magnetization
Broyden mixing:
rms(total) = 0.87698E-03 rms(broyden)= 0.87695E-03
rms(prec ) = 0.11514E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9290
7.1441 3.8923 2.5080 2.2868 1.6709 1.1843 1.1843 1.1162 1.1162 1.1032
1.1032 0.9635 0.9113 0.8220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.98599709
-Hartree energ DENC = -2825.69605828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38786699
PAW double counting = 5740.10589451 -5678.65493419
entropy T*S EENTRO = 0.02051325
eigenvalues EBANDS = -561.19483640
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41040583 eV
energy without entropy = -90.43091908 energy(sigma->0) = -90.41724358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 549
total energy-change (2. order) :-0.7646219E-04 (-0.2876905E-05)
number of electron 49.9999965 magnetization
augmentation part 2.0409813 magnetization
Broyden mixing:
rms(total) = 0.37463E-03 rms(broyden)= 0.37319E-03
rms(prec ) = 0.51348E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9149
7.4185 4.0829 2.5265 2.5265 1.5926 1.1309 1.1309 1.0504 1.0504 1.2469
1.1429 1.1429 0.9439 0.8686 0.8686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.98599709
-Hartree energ DENC = -2825.68516962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38734987
PAW double counting = 5739.46842563 -5678.01725463
entropy T*S EENTRO = 0.02055470
eigenvalues EBANDS = -561.20553652
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41048229 eV
energy without entropy = -90.43103699 energy(sigma->0) = -90.41733386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.3646079E-04 (-0.3450915E-06)
number of electron 49.9999965 magnetization
augmentation part 2.0409734 magnetization
Broyden mixing:
rms(total) = 0.21711E-03 rms(broyden)= 0.21708E-03
rms(prec ) = 0.29934E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9850
7.7467 4.6181 2.7209 2.4271 2.1596 1.6491 1.1665 1.1665 1.0801 1.0801
1.1175 1.1175 0.9840 0.9840 0.8711 0.8711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.98599709
-Hartree energ DENC = -2825.67530961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38700559
PAW double counting = 5739.21635837 -5677.76515685
entropy T*S EENTRO = 0.02052889
eigenvalues EBANDS = -561.21509344
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41051875 eV
energy without entropy = -90.43104765 energy(sigma->0) = -90.41736172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 421
total energy-change (2. order) :-0.1965207E-04 (-0.4630697E-06)
number of electron 49.9999965 magnetization
augmentation part 2.0409809 magnetization
Broyden mixing:
rms(total) = 0.15225E-03 rms(broyden)= 0.15197E-03
rms(prec ) = 0.20306E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9392
7.7638 4.9217 2.8482 2.4832 2.0637 1.1012 1.1012 1.4810 1.0464 1.0464
1.1765 1.1765 1.0585 0.9569 0.9569 0.9055 0.8797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.98599709
-Hartree energ DENC = -2825.67564033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38715695
PAW double counting = 5739.11295737 -5677.66166009
entropy T*S EENTRO = 0.02050931
eigenvalues EBANDS = -561.21500989
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41053840 eV
energy without entropy = -90.43104771 energy(sigma->0) = -90.41737484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.2961335E-05 (-0.7139422E-07)
number of electron 49.9999965 magnetization
augmentation part 2.0409809 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.98599709
-Hartree energ DENC = -2825.67621016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38720794
PAW double counting = 5739.12621898 -5677.67494669
entropy T*S EENTRO = 0.02051649
eigenvalues EBANDS = -561.21447620
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41054137 eV
energy without entropy = -90.43105786 energy(sigma->0) = -90.41738020
--------------------------------------------------------------------------------------------------------
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 -79.6838 2 -79.6226 3 -79.6077 4 -79.6415 5 -93.0943
6 -93.0498 7 -92.9796 8 -92.6697 9 -39.6172 10 -39.6043
11 -39.5957 12 -39.6009 13 -39.6327 14 -39.6481 15 -39.6995
16 -39.6010 17 -39.6314 18 -43.9310
E-fermi : -5.7648 XC(G=0): -2.6684 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1789 2.00000
2 -23.9704 2.00000
3 -23.6282 2.00000
4 -23.3163 2.00000
5 -14.0947 2.00000
6 -13.3208 2.00000
7 -12.5207 2.00000
8 -11.5331 2.00000
9 -10.4674 2.00000
10 -9.8557 2.00000
11 -9.4434 2.00000
12 -9.1612 2.00000
13 -8.9938 2.00000
14 -8.7513 2.00000
15 -8.2706 2.00000
16 -8.0671 2.00000
17 -7.8628 2.00000
18 -7.6182 2.00000
19 -7.2290 2.00000
20 -6.7942 2.00000
21 -6.6679 2.00000
22 -6.4243 2.00003
23 -6.3976 2.00007
24 -6.1085 2.03550
25 -5.9175 1.96012
26 -0.1167 0.00000
27 0.1912 0.00000
28 0.6065 0.00000
29 0.6583 0.00000
30 0.6803 0.00000
31 1.1129 0.00000
32 1.4865 0.00000
33 1.5541 0.00000
34 1.6553 0.00000
35 1.6699 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1793 2.00000
2 -23.9711 2.00000
3 -23.6286 2.00000
4 -23.3168 2.00000
5 -14.0949 2.00000
6 -13.3211 2.00000
7 -12.5211 2.00000
8 -11.5337 2.00000
9 -10.4663 2.00000
10 -9.8569 2.00000
11 -9.4452 2.00000
12 -9.1607 2.00000
13 -8.9935 2.00000
14 -8.7523 2.00000
15 -8.2713 2.00000
16 -8.0674 2.00000
17 -7.8636 2.00000
18 -7.6182 2.00000
19 -7.2304 2.00000
20 -6.7958 2.00000
21 -6.6685 2.00000
22 -6.4267 2.00003
23 -6.3985 2.00007
24 -6.1034 2.03773
25 -5.9237 1.97707
26 0.0085 0.00000
27 0.2708 0.00000
28 0.5231 0.00000
29 0.6193 0.00000
30 0.7325 0.00000
31 0.9610 0.00000
32 1.2363 0.00000
33 1.4802 0.00000
34 1.6900 0.00000
35 1.7737 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1793 2.00000
2 -23.9711 2.00000
3 -23.6286 2.00000
4 -23.3167 2.00000
5 -14.0947 2.00000
6 -13.3210 2.00000
7 -12.5218 2.00000
8 -11.5336 2.00000
9 -10.4651 2.00000
10 -9.8573 2.00000
11 -9.4465 2.00000
12 -9.1617 2.00000
13 -8.9928 2.00000
14 -8.7488 2.00000
15 -8.2714 2.00000
16 -8.0718 2.00000
17 -7.8651 2.00000
18 -7.6207 2.00000
19 -7.2287 2.00000
20 -6.7955 2.00000
21 -6.6682 2.00000
22 -6.4244 2.00003
23 -6.3951 2.00008
24 -6.1105 2.03464
25 -5.9145 1.95132
26 -0.0906 0.00000
27 0.2677 0.00000
28 0.5281 0.00000
29 0.6424 0.00000
30 0.9086 0.00000
31 1.0349 0.00000
32 1.1090 0.00000
33 1.5691 0.00000
34 1.6322 0.00000
35 1.6740 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1794 2.00000
2 -23.9711 2.00000
3 -23.6286 2.00000
4 -23.3167 2.00000
5 -14.0950 2.00000
6 -13.3209 2.00000
7 -12.5214 2.00000
8 -11.5336 2.00000
9 -10.4674 2.00000
10 -9.8561 2.00000
11 -9.4441 2.00000
12 -9.1627 2.00000
13 -8.9928 2.00000
14 -8.7529 2.00000
15 -8.2692 2.00000
16 -8.0684 2.00000
17 -7.8630 2.00000
18 -7.6200 2.00000
19 -7.2312 2.00000
20 -6.7929 2.00000
21 -6.6681 2.00000
22 -6.4253 2.00003
23 -6.3985 2.00007
24 -6.1098 2.03497
25 -5.9181 1.96193
26 -0.0936 0.00000
27 0.2198 0.00000
28 0.5374 0.00000
29 0.6645 0.00000
30 0.8105 0.00000
31 1.0807 0.00000
32 1.2926 0.00000
33 1.4914 0.00000
34 1.5323 0.00000
35 1.7533 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1794 2.00000
2 -23.9710 2.00000
3 -23.6285 2.00000
4 -23.3167 2.00000
5 -14.0947 2.00000
6 -13.3210 2.00000
7 -12.5219 2.00000
8 -11.5338 2.00000
9 -10.4637 2.00000
10 -9.8580 2.00000
11 -9.4478 2.00000
12 -9.1606 2.00000
13 -8.9919 2.00000
14 -8.7495 2.00000
15 -8.2716 2.00000
16 -8.0716 2.00000
17 -7.8653 2.00000
18 -7.6199 2.00000
19 -7.2294 2.00000
20 -6.7963 2.00000
21 -6.6678 2.00000
22 -6.4253 2.00003
23 -6.3961 2.00008
24 -6.1046 2.03720
25 -5.9199 1.96705
26 0.0248 0.00000
27 0.3142 0.00000
28 0.5202 0.00000
29 0.6772 0.00000
30 0.8125 0.00000
31 1.0159 0.00000
32 1.1799 0.00000
33 1.3301 0.00000
34 1.4272 0.00000
35 1.7055 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1793 2.00000
2 -23.9709 2.00000
3 -23.6286 2.00000
4 -23.3167 2.00000
5 -14.0947 2.00000
6 -13.3208 2.00000
7 -12.5221 2.00000
8 -11.5334 2.00000
9 -10.4648 2.00000
10 -9.8572 2.00000
11 -9.4467 2.00000
12 -9.1627 2.00000
13 -8.9909 2.00000
14 -8.7500 2.00000
15 -8.2694 2.00000
16 -8.0726 2.00000
17 -7.8646 2.00000
18 -7.6217 2.00000
19 -7.2303 2.00000
20 -6.7937 2.00000
21 -6.6677 2.00000
22 -6.4246 2.00003
23 -6.3956 2.00008
24 -6.1110 2.03443
25 -5.9142 1.95049
26 -0.0924 0.00000
27 0.2694 0.00000
28 0.6305 0.00000
29 0.6673 0.00000
30 0.8399 0.00000
31 1.0347 0.00000
32 1.2711 0.00000
33 1.3836 0.00000
34 1.5424 0.00000
35 1.6518 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1793 2.00000
2 -23.9710 2.00000
3 -23.6286 2.00000
4 -23.3168 2.00000
5 -14.0950 2.00000
6 -13.3209 2.00000
7 -12.5214 2.00000
8 -11.5336 2.00000
9 -10.4661 2.00000
10 -9.8567 2.00000
11 -9.4453 2.00000
12 -9.1616 2.00000
13 -8.9920 2.00000
14 -8.7534 2.00000
15 -8.2695 2.00000
16 -8.0682 2.00000
17 -7.8631 2.00000
18 -7.6191 2.00000
19 -7.2319 2.00000
20 -6.7939 2.00000
21 -6.6678 2.00000
22 -6.4270 2.00003
23 -6.3991 2.00007
24 -6.1037 2.03757
25 -5.9236 1.97695
26 0.0021 0.00000
27 0.2700 0.00000
28 0.5961 0.00000
29 0.6497 0.00000
30 0.8019 0.00000
31 1.0516 0.00000
32 1.2246 0.00000
33 1.3628 0.00000
34 1.4838 0.00000
35 1.7151 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1789 2.00000
2 -23.9707 2.00000
3 -23.6282 2.00000
4 -23.3163 2.00000
5 -14.0946 2.00000
6 -13.3206 2.00000
7 -12.5219 2.00000
8 -11.5332 2.00000
9 -10.4632 2.00000
10 -9.8576 2.00000
11 -9.4477 2.00000
12 -9.1614 2.00000
13 -8.9899 2.00000
14 -8.7501 2.00000
15 -8.2692 2.00000
16 -8.0719 2.00000
17 -7.8645 2.00000
18 -7.6204 2.00000
19 -7.2304 2.00000
20 -6.7941 2.00000
21 -6.6667 2.00000
22 -6.4251 2.00003
23 -6.3960 2.00008
24 -6.1044 2.03727
25 -5.9192 1.96493
26 0.0129 0.00000
27 0.3015 0.00000
28 0.5555 0.00000
29 0.7243 0.00000
30 0.9081 0.00000
31 1.0924 0.00000
32 1.2001 0.00000
33 1.3394 0.00000
34 1.3877 0.00000
35 1.6846 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.682 -16.764 -0.028 -0.015 0.003 0.035 0.019 -0.004
-16.764 20.571 0.036 0.019 -0.004 -0.045 -0.024 0.005
-0.028 0.036 -10.246 0.027 -0.050 12.655 -0.036 0.066
-0.015 0.019 0.027 -10.258 0.068 -0.036 12.672 -0.091
0.003 -0.004 -0.050 0.068 -10.332 0.066 -0.091 12.771
0.035 -0.045 12.655 -0.036 0.066 -15.551 0.048 -0.089
0.019 -0.024 -0.036 12.672 -0.091 0.048 -15.572 0.122
-0.004 0.005 0.066 -0.091 12.771 -0.089 0.122 -15.705
total augmentation occupancy for first ion, spin component: 1
3.028 0.583 0.097 0.051 -0.010 0.039 0.021 -0.004
0.583 0.140 0.090 0.049 -0.010 0.017 0.009 -0.002
0.097 0.090 2.280 -0.053 0.100 0.283 -0.036 0.068
0.051 0.049 -0.053 2.310 -0.139 -0.036 0.300 -0.094
-0.010 -0.010 0.100 -0.139 2.456 0.068 -0.094 0.400
0.039 0.017 0.283 -0.036 0.068 0.040 -0.010 0.019
0.021 0.009 -0.036 0.300 -0.094 -0.010 0.045 -0.026
-0.004 -0.002 0.068 -0.094 0.400 0.019 -0.026 0.074
------------------------ 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 -91.22424 882.34583 62.86230 53.22359 -136.91321 -596.75640
Hartree 673.06342 1342.64491 809.97169 24.51798 -68.38823 -447.77094
E(xc) -204.28555 -203.63684 -204.23854 0.08024 -0.21642 -0.21088
Local -1166.89143 -2786.17499 -1452.64320 -76.04551 194.75548 1041.37819
n-local 16.01402 16.52851 17.17661 -0.32513 -0.20561 0.69112
augment 7.66993 6.93445 7.13132 0.01847 0.54493 -0.22779
Kinetic 755.22871 731.00896 749.07609 -1.58463 10.51028 2.88597
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8920918 -2.8161206 -3.1306819 -0.1149993 0.0872193 -0.0107300
in kB -4.6336439 -4.5119246 -5.0159075 -0.1842493 0.1397408 -0.0171914
external PRESSURE = -4.7204920 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
-----------------------------------------------------------------------------------------------
-.357E+02 0.153E+03 0.545E+02 0.369E+02 -.164E+03 -.606E+02 -.118E+01 0.115E+02 0.619E+01 0.918E-05 -.501E-03 -.246E-03
-.146E+02 -.420E+02 0.128E+03 -.122E+01 0.386E+02 -.138E+03 0.158E+02 0.330E+01 0.108E+02 -.681E-04 0.282E-04 -.683E-04
0.467E+02 0.829E+02 -.154E+03 -.407E+02 -.905E+02 0.170E+03 -.593E+01 0.752E+01 -.160E+02 -.589E-03 0.413E-03 -.560E-04
-.962E+01 -.172E+03 -.175E+02 0.440E+02 0.185E+03 0.284E+02 -.346E+02 -.126E+02 -.110E+02 -.463E-03 0.439E-03 0.272E-03
0.952E+02 0.145E+03 0.468E+01 -.977E+02 -.148E+03 -.521E+01 0.246E+01 0.263E+01 0.560E+00 0.311E-03 -.254E-03 -.508E-03
-.154E+03 0.657E+02 0.309E+02 0.159E+03 -.664E+02 -.310E+02 -.409E+01 0.692E+00 0.162E+00 -.352E-03 -.357E-03 0.143E-03
0.959E+02 -.502E+02 -.135E+03 -.980E+02 0.520E+02 0.137E+03 0.215E+01 -.163E+01 -.210E+01 -.479E-03 0.516E-03 0.330E-03
-.499E+02 -.141E+03 0.448E+02 0.507E+02 0.145E+03 -.449E+02 -.819E+00 -.338E+01 0.172E-01 -.112E-03 0.188E-03 -.263E-04
0.332E+01 0.456E+02 -.205E+02 -.297E+01 -.483E+02 0.219E+02 -.357E+00 0.283E+01 -.145E+01 -.404E-04 -.127E-03 -.444E-05
0.437E+02 0.158E+02 0.275E+02 -.462E+02 -.158E+02 -.294E+02 0.246E+01 -.274E-01 0.194E+01 -.553E-04 -.143E-04 -.266E-04
-.297E+02 0.289E+02 0.351E+02 0.309E+02 -.307E+02 -.375E+02 -.127E+01 0.176E+01 0.237E+01 0.116E-04 -.618E-04 0.111E-04
-.445E+02 0.138E+01 -.271E+02 0.466E+02 -.852E+00 0.295E+02 -.211E+01 -.518E+00 -.227E+01 0.530E-04 -.175E-04 0.325E-04
0.494E+02 -.697E+01 -.131E+02 -.526E+02 0.707E+01 0.131E+02 0.314E+01 -.138E+00 0.509E-02 -.304E-04 0.563E-04 0.421E-04
-.725E+01 -.142E+02 -.471E+02 0.858E+01 0.149E+02 0.500E+02 -.132E+01 -.713E+00 -.288E+01 -.695E-04 0.804E-04 0.449E-04
0.242E+02 -.301E+02 0.200E+02 -.270E+02 0.316E+02 -.207E+02 0.267E+01 -.143E+01 0.763E+00 -.515E-04 0.662E-04 0.258E-05
-.291E+02 -.186E+02 0.300E+02 0.312E+02 0.192E+02 -.322E+02 -.209E+01 -.571E+00 0.221E+01 0.116E-04 0.503E-04 -.495E-04
-.238E+02 -.278E+02 -.241E+02 0.249E+02 0.289E+02 0.269E+02 -.105E+01 -.111E+01 -.275E+01 -.296E-04 0.630E-04 0.205E-04
0.615E+02 -.407E+02 0.703E+02 -.659E+02 0.427E+02 -.765E+02 0.459E+01 -.208E+01 0.639E+01 -.135E-03 0.803E-04 -.599E-04
-----------------------------------------------------------------------------------------------
0.215E+02 -.599E+01 0.698E+01 0.284E-13 -.711E-14 0.142E-13 -.215E+02 0.599E+01 -.698E+01 -.208E-02 0.648E-03 -.147E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.56909 2.66445 4.90612 0.018896 0.003746 0.017353
5.33166 4.94553 3.69089 -0.016674 -0.026062 -0.026521
3.05033 3.51208 6.99663 0.012763 -0.070446 -0.078876
3.16319 6.16405 6.29854 -0.183282 -0.009419 -0.122805
3.24016 2.38052 5.81929 -0.028870 0.029128 0.034119
5.82947 3.51060 4.29928 0.040369 -0.064003 0.062834
2.57268 5.04024 7.37312 0.070578 0.101584 -0.165597
5.63440 6.56453 3.62058 -0.001174 0.026388 -0.057283
3.40433 1.06331 6.49140 -0.001695 0.046138 -0.029324
2.06407 2.39897 4.90192 -0.018214 -0.005628 0.036688
6.41620 2.69912 3.20708 0.006222 -0.042127 -0.082134
6.82886 3.76019 5.37383 0.021569 0.006581 0.079112
1.08508 5.10428 7.36452 -0.056674 -0.035516 0.039213
3.17076 5.36441 8.68672 0.007328 0.021387 0.047181
4.36064 7.24131 3.26632 -0.091836 0.068370 -0.006653
6.64375 6.83641 2.55629 0.017773 0.005986 -0.026691
6.14386 7.08342 4.91741 0.033988 -0.001181 0.081872
2.59233 6.39175 5.54063 0.168933 -0.054927 0.197512
-----------------------------------------------------------------------------------
total drift: 0.006223 -0.004660 0.003738
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4105413659 eV
energy without entropy= -90.4310578551 energy(sigma->0) = -90.41738020
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.232 2.985 0.004 4.222
2 1.235 2.975 0.005 4.215
3 1.236 2.973 0.005 4.214
4 1.246 2.938 0.010 4.194
5 0.670 0.955 0.309 1.933
6 0.670 0.963 0.314 1.947
7 0.675 0.961 0.297 1.933
8 0.688 0.982 0.204 1.874
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 0.154
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.153 0.001 0.000 0.153
15 0.152 0.001 0.000 0.152
16 0.151 0.001 0.000 0.152
17 0.151 0.001 0.000 0.152
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): 160.705
User time (sec): 159.806
System time (sec): 0.900
Elapsed time (sec): 160.930
Maximum memory used (kb): 892404.
Average memory used (kb): N/A
Minor page faults: 177248
Major page faults: 0
Voluntary context switches: 4179