./iterations/neb0_image01_iter92_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 00:46:07
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.468 0.242 0.473- 5 1.64 6 1.64
2 0.552 0.476 0.367- 6 1.64 8 1.64
3 0.332 0.380 0.659- 5 1.64 7 1.64
4 0.269 0.644 0.621- 18 0.97 7 1.66
5 0.328 0.249 0.560- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.598 0.332 0.430- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.263 0.515 0.724- 13 1.49 14 1.49 3 1.64 4 1.66
8 0.531 0.638 0.373- 15 1.49 16 1.49 17 1.50 2 1.64
9 0.320 0.126 0.643- 5 1.49
10 0.213 0.260 0.466- 5 1.49
11 0.671 0.256 0.325- 6 1.48
12 0.683 0.356 0.550- 6 1.49
13 0.119 0.489 0.747- 7 1.49
14 0.339 0.547 0.847- 7 1.49
15 0.389 0.671 0.344- 8 1.49
16 0.621 0.704 0.273- 8 1.49
17 0.565 0.690 0.510- 8 1.50
18 0.350 0.697 0.619- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.467553440 0.242170800 0.473334330
0.551859640 0.475515100 0.366522230
0.331616960 0.379991490 0.659429380
0.268960290 0.644462410 0.620552160
0.328169070 0.249384060 0.560045390
0.598286460 0.331867490 0.430179200
0.262865130 0.514911320 0.723536120
0.531166270 0.638427820 0.372976510
0.319910240 0.126020620 0.642803300
0.213408130 0.259537670 0.465555960
0.671236840 0.256298120 0.325401390
0.682685050 0.356305610 0.550432190
0.118529150 0.489210020 0.747487450
0.339078860 0.546716950 0.847185880
0.388922260 0.670964800 0.343501510
0.620670850 0.703569900 0.273321690
0.565092390 0.689961620 0.509747070
0.350075110 0.697202130 0.619046230
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)
0.46755344 0.24217080 0.47333433
0.55185964 0.47551510 0.36652223
0.33161696 0.37999149 0.65942938
0.26896029 0.64446241 0.62055216
0.32816907 0.24938406 0.56004539
0.59828646 0.33186749 0.43017920
0.26286513 0.51491132 0.72353612
0.53116627 0.63842782 0.37297651
0.31991024 0.12602062 0.64280330
0.21340813 0.25953767 0.46555596
0.67123684 0.25629812 0.32540139
0.68268505 0.35630561 0.55043219
0.11852915 0.48921002 0.74748745
0.33907886 0.54671695 0.84718588
0.38892226 0.67096480 0.34350151
0.62067085 0.70356990 0.27332169
0.56509239 0.68996162 0.50974707
0.35007511 0.69720213 0.61904623
position of ions in cartesian coordinates (Angst):
4.67553440 2.42170800 4.73334330
5.51859640 4.75515100 3.66522230
3.31616960 3.79991490 6.59429380
2.68960290 6.44462410 6.20552160
3.28169070 2.49384060 5.60045390
5.98286460 3.31867490 4.30179200
2.62865130 5.14911320 7.23536120
5.31166270 6.38427820 3.72976510
3.19910240 1.26020620 6.42803300
2.13408130 2.59537670 4.65555960
6.71236840 2.56298120 3.25401390
6.82685050 3.56305610 5.50432190
1.18529150 4.89210020 7.47487450
3.39078860 5.46716950 8.47185880
3.88922260 6.70964800 3.43501510
6.20670850 7.03569900 2.73321690
5.65092390 6.89961620 5.09747070
3.50075110 6.97202130 6.19046230
--------------------------------------------------------------------------------------------------------
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 1340
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 : 624
total energy-change (2. order) : 0.3666585E+03 (-0.1429892E+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 = 873.02377550
-Hartree energ DENC = -2667.30972429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88483188
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00646118
eigenvalues EBANDS = -271.65871734
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.65852256 eV
energy without entropy = 366.66498374 energy(sigma->0) = 366.66067629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3632193E+03 (-0.3498452E+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 = 873.02377550
-Hartree energ DENC = -2667.30972429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88483188
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00253072
eigenvalues EBANDS = -634.88700892
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.43922288 eV
energy without entropy = 3.43669215 energy(sigma->0) = 3.43837930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.9923105E+02 (-0.9889099E+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 = 873.02377550
-Hartree energ DENC = -2667.30972429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88483188
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02005288
eigenvalues EBANDS = -734.13558168
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.79182772 eV
energy without entropy = -95.81188060 energy(sigma->0) = -95.79851201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.4418447E+01 (-0.4409290E+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 = 873.02377550
-Hartree energ DENC = -2667.30972429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88483188
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02603135
eigenvalues EBANDS = -738.56000705
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.21027462 eV
energy without entropy = -100.23630597 energy(sigma->0) = -100.21895174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8756870E-01 (-0.8751610E-01)
number of electron 50.0000097 magnetization
augmentation part 2.6724499 magnetization
Broyden mixing:
rms(total) = 0.22228E+01 rms(broyden)= 0.22218E+01
rms(prec ) = 0.27329E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.02377550
-Hartree energ DENC = -2667.30972429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88483188
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02558681
eigenvalues EBANDS = -738.64713121
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.29784332 eV
energy without entropy = -100.32343013 energy(sigma->0) = -100.30637226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) : 0.8617670E+01 (-0.3116471E+01)
number of electron 50.0000084 magnetization
augmentation part 2.1087512 magnetization
Broyden mixing:
rms(total) = 0.11681E+01 rms(broyden)= 0.11677E+01
rms(prec ) = 0.13011E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1673
1.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.02377550
-Hartree energ DENC = -2770.28732316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.64734748
PAW double counting = 3105.64728472 -3044.06146357
entropy T*S EENTRO = 0.01818102
eigenvalues EBANDS = -632.30312634
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.68017315 eV
energy without entropy = -91.69835417 energy(sigma->0) = -91.68623349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8120466E+00 (-0.1821361E+00)
number of electron 50.0000083 magnetization
augmentation part 2.0226122 magnetization
Broyden mixing:
rms(total) = 0.48411E+00 rms(broyden)= 0.48405E+00
rms(prec ) = 0.59020E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2633
1.1372 1.3893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.02377550
-Hartree energ DENC = -2796.39717033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.73091434
PAW double counting = 4728.58010369 -4667.10403917
entropy T*S EENTRO = 0.01676173
eigenvalues EBANDS = -607.35362352
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.86812659 eV
energy without entropy = -90.88488831 energy(sigma->0) = -90.87371383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3805440E+00 (-0.5565951E-01)
number of electron 50.0000083 magnetization
augmentation part 2.0456018 magnetization
Broyden mixing:
rms(total) = 0.16764E+00 rms(broyden)= 0.16763E+00
rms(prec ) = 0.22802E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4694
2.2065 1.1009 1.1009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.02377550
-Hartree energ DENC = -2811.45518509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.97455317
PAW double counting = 5446.61207972 -5385.13905787
entropy T*S EENTRO = 0.01612636
eigenvalues EBANDS = -593.15502558
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48758260 eV
energy without entropy = -90.50370896 energy(sigma->0) = -90.49295805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8496764E-01 (-0.1359064E-01)
number of electron 50.0000083 magnetization
augmentation part 2.0488193 magnetization
Broyden mixing:
rms(total) = 0.42728E-01 rms(broyden)= 0.42705E-01
rms(prec ) = 0.84848E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5213
2.3735 1.1072 1.1072 1.4973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.02377550
-Hartree energ DENC = -2827.49070462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.00614273
PAW double counting = 5755.51252278 -5694.09560476
entropy T*S EENTRO = 0.01583108
eigenvalues EBANDS = -578.00972886
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40261496 eV
energy without entropy = -90.41844604 energy(sigma->0) = -90.40789199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.5404308E-02 (-0.4609712E-02)
number of electron 50.0000083 magnetization
augmentation part 2.0378458 magnetization
Broyden mixing:
rms(total) = 0.31670E-01 rms(broyden)= 0.31656E-01
rms(prec ) = 0.53769E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5490
2.2944 2.2944 0.9150 1.1206 1.1206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.02377550
-Hartree energ DENC = -2836.24456985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37288435
PAW double counting = 5790.07310850 -5728.67038750
entropy T*S EENTRO = 0.01555758
eigenvalues EBANDS = -569.60273043
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39721065 eV
energy without entropy = -90.41276823 energy(sigma->0) = -90.40239651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3921353E-02 (-0.6863573E-03)
number of electron 50.0000083 magnetization
augmentation part 2.0402204 magnetization
Broyden mixing:
rms(total) = 0.13750E-01 rms(broyden)= 0.13749E-01
rms(prec ) = 0.32022E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5544
2.6905 1.9314 1.0249 1.2011 1.2392 1.2392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.02377550
-Hartree energ DENC = -2837.26218743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32335991
PAW double counting = 5737.30359404 -5675.86764360
entropy T*S EENTRO = 0.01542735
eigenvalues EBANDS = -568.57260897
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40113200 eV
energy without entropy = -90.41655935 energy(sigma->0) = -90.40627445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.3556969E-02 (-0.6823260E-03)
number of electron 50.0000083 magnetization
augmentation part 2.0445023 magnetization
Broyden mixing:
rms(total) = 0.12758E-01 rms(broyden)= 0.12748E-01
rms(prec ) = 0.22788E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5216
2.6910 2.5483 0.9509 1.1285 1.1285 1.1020 1.1020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.02377550
-Hartree energ DENC = -2839.68759079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39489332
PAW double counting = 5735.77964479 -5674.33086769
entropy T*S EENTRO = 0.01530913
eigenvalues EBANDS = -566.23500442
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40468897 eV
energy without entropy = -90.41999810 energy(sigma->0) = -90.40979202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.2655765E-02 (-0.1411557E-03)
number of electron 50.0000083 magnetization
augmentation part 2.0434251 magnetization
Broyden mixing:
rms(total) = 0.75957E-02 rms(broyden)= 0.75947E-02
rms(prec ) = 0.14581E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6635
3.3897 2.5170 2.0948 0.9321 1.0917 1.0917 1.0956 1.0956
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.02377550
-Hartree energ DENC = -2840.53130278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38025925
PAW double counting = 5716.99824178 -5655.54687717
entropy T*S EENTRO = 0.01530978
eigenvalues EBANDS = -565.38190228
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40734474 eV
energy without entropy = -90.42265452 energy(sigma->0) = -90.41244800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.2978117E-02 (-0.1423704E-03)
number of electron 50.0000083 magnetization
augmentation part 2.0419307 magnetization
Broyden mixing:
rms(total) = 0.59110E-02 rms(broyden)= 0.59075E-02
rms(prec ) = 0.92679E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7199
4.3945 2.4267 2.4267 1.1438 1.1438 1.0660 0.8926 0.9926 0.9926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.02377550
-Hartree energ DENC = -2841.98816026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41650720
PAW double counting = 5727.83392773 -5666.38367766
entropy T*S EENTRO = 0.01525896
eigenvalues EBANDS = -563.96310553
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41032285 eV
energy without entropy = -90.42558182 energy(sigma->0) = -90.41540918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2064277E-02 (-0.3912698E-04)
number of electron 50.0000083 magnetization
augmentation part 2.0408720 magnetization
Broyden mixing:
rms(total) = 0.46082E-02 rms(broyden)= 0.46070E-02
rms(prec ) = 0.67141E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7685
5.1200 2.6630 2.3420 1.0764 1.0764 1.3977 1.0737 1.0737 0.9311 0.9311
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.02377550
-Hartree energ DENC = -2842.49851669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43001821
PAW double counting = 5732.34785911 -5670.90053892
entropy T*S EENTRO = 0.01522289
eigenvalues EBANDS = -563.46535842
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41238713 eV
energy without entropy = -90.42761002 energy(sigma->0) = -90.41746143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.1323607E-02 (-0.7753147E-04)
number of electron 50.0000083 magnetization
augmentation part 2.0427952 magnetization
Broyden mixing:
rms(total) = 0.35905E-02 rms(broyden)= 0.35861E-02
rms(prec ) = 0.49922E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8739
5.8672 3.0499 2.6373 1.7667 1.0214 1.0214 1.1501 1.1501 1.1311 0.9613
0.8569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.02377550
-Hartree energ DENC = -2842.42291881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41569712
PAW double counting = 5726.52200461 -5665.07018875
entropy T*S EENTRO = 0.01521130
eigenvalues EBANDS = -563.53244291
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41371074 eV
energy without entropy = -90.42892204 energy(sigma->0) = -90.41878117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 837
total energy-change (2. order) :-0.8390072E-03 (-0.1895594E-04)
number of electron 50.0000083 magnetization
augmentation part 2.0427445 magnetization
Broyden mixing:
rms(total) = 0.21331E-02 rms(broyden)= 0.21325E-02
rms(prec ) = 0.27020E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8355
6.3982 3.0577 2.4981 2.0302 0.9976 0.9976 1.1333 1.1333 0.9871 0.9871
0.9616 0.8442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.02377550
-Hartree energ DENC = -2842.49786958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41562046
PAW double counting = 5728.79093218 -5667.33954535
entropy T*S EENTRO = 0.01522329
eigenvalues EBANDS = -563.45783743
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41454974 eV
energy without entropy = -90.42977303 energy(sigma->0) = -90.41962417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1350079E-03 (-0.3789980E-05)
number of electron 50.0000083 magnetization
augmentation part 2.0427109 magnetization
Broyden mixing:
rms(total) = 0.14361E-02 rms(broyden)= 0.14358E-02
rms(prec ) = 0.18831E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8889
6.5213 3.1845 2.4884 2.4884 1.6126 1.0130 1.0130 1.1570 1.1570 1.0785
1.0785 0.8817 0.8817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.02377550
-Hartree energ DENC = -2842.45347869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41281108
PAW double counting = 5728.15084354 -5666.69909016
entropy T*S EENTRO = 0.01521921
eigenvalues EBANDS = -563.49991642
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41468475 eV
energy without entropy = -90.42990396 energy(sigma->0) = -90.41975782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.2600703E-03 (-0.6640446E-05)
number of electron 50.0000083 magnetization
augmentation part 2.0422087 magnetization
Broyden mixing:
rms(total) = 0.59975E-03 rms(broyden)= 0.59863E-03
rms(prec ) = 0.79996E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9194
7.2636 4.0125 2.6376 2.3323 1.6527 0.9902 0.9902 1.1081 1.1081 1.0728
1.0728 0.9353 0.8649 0.8298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.02377550
-Hartree energ DENC = -2842.46961074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41411863
PAW double counting = 5730.35385720 -5668.90261426
entropy T*S EENTRO = 0.01521371
eigenvalues EBANDS = -563.48483605
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41494482 eV
energy without entropy = -90.43015853 energy(sigma->0) = -90.42001606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.2482195E-04 (-0.5181568E-06)
number of electron 50.0000083 magnetization
augmentation part 2.0421888 magnetization
Broyden mixing:
rms(total) = 0.59630E-03 rms(broyden)= 0.59620E-03
rms(prec ) = 0.75020E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9120
7.3914 4.0786 2.6791 2.1983 1.9702 1.0468 1.0468 1.1079 1.1079 1.1603
1.1603 0.9697 0.9697 0.9403 0.8526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.02377550
-Hartree energ DENC = -2842.46378742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41381051
PAW double counting = 5730.29576994 -5668.84456044
entropy T*S EENTRO = 0.01521458
eigenvalues EBANDS = -563.49034351
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41496965 eV
energy without entropy = -90.43018423 energy(sigma->0) = -90.42004117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 414
total energy-change (2. order) :-0.3790897E-04 (-0.6318755E-06)
number of electron 50.0000083 magnetization
augmentation part 2.0422210 magnetization
Broyden mixing:
rms(total) = 0.41852E-03 rms(broyden)= 0.41835E-03
rms(prec ) = 0.52763E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9667
7.7077 4.6521 2.8175 2.6266 2.0778 1.0229 1.0229 1.1463 1.1463 1.3771
1.1442 1.1442 0.9178 0.9178 0.8729 0.8729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.02377550
-Hartree energ DENC = -2842.46381237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41414891
PAW double counting = 5729.73896568 -5668.28792057
entropy T*S EENTRO = 0.01521700
eigenvalues EBANDS = -563.49053290
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41500755 eV
energy without entropy = -90.43022456 energy(sigma->0) = -90.42007989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.1993472E-04 (-0.3679827E-06)
number of electron 50.0000083 magnetization
augmentation part 2.0422543 magnetization
Broyden mixing:
rms(total) = 0.30951E-03 rms(broyden)= 0.30947E-03
rms(prec ) = 0.38959E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9095
7.7776 4.6492 2.7481 2.7481 2.1336 1.6727 1.0080 1.0080 1.0950 1.0950
1.0994 1.0994 0.8949 0.8949 0.8774 0.8774 0.7821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.02377550
-Hartree energ DENC = -2842.45070271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41349306
PAW double counting = 5729.12427433 -5667.67316443
entropy T*S EENTRO = 0.01521666
eigenvalues EBANDS = -563.50307108
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41502749 eV
energy without entropy = -90.43024414 energy(sigma->0) = -90.42009971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.2566585E-05 (-0.2437763E-06)
number of electron 50.0000083 magnetization
augmentation part 2.0422543 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.02377550
-Hartree energ DENC = -2842.44560447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41316259
PAW double counting = 5728.95111430 -5667.49990615
entropy T*S EENTRO = 0.01521483
eigenvalues EBANDS = -563.50793785
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41503006 eV
energy without entropy = -90.43024488 energy(sigma->0) = -90.42010167
--------------------------------------------------------------------------------------------------------
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 -79.6552 2 -79.7081 3 -79.6895 4 -79.6183 5 -93.1209
6 -93.0932 7 -92.9990 8 -92.8205 9 -39.6570 10 -39.6414
11 -39.6487 12 -39.6219 13 -39.6651 14 -39.6342 15 -39.7087
16 -39.7570 17 -39.8556 18 -43.9705
E-fermi : -5.7847 XC(G=0): -2.6514 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2190 2.00000
2 -24.0148 2.00000
3 -23.6801 2.00000
4 -23.3440 2.00000
5 -14.0764 2.00000
6 -13.4454 2.00000
7 -12.5878 2.00000
8 -11.5727 2.00000
9 -10.5592 2.00000
10 -9.7862 2.00000
11 -9.4503 2.00000
12 -9.3301 2.00000
13 -8.9962 2.00000
14 -8.6263 2.00000
15 -8.4686 2.00000
16 -8.2119 2.00000
17 -7.8931 2.00000
18 -7.7086 2.00000
19 -7.1000 2.00000
20 -6.9353 2.00000
21 -6.6951 2.00000
22 -6.5502 2.00000
23 -6.3328 2.00074
24 -6.2102 2.01037
25 -5.9492 1.99118
26 0.0104 0.00000
27 0.0307 0.00000
28 0.5569 0.00000
29 0.6410 0.00000
30 0.7184 0.00000
31 1.1329 0.00000
32 1.3868 0.00000
33 1.5231 0.00000
34 1.6316 0.00000
35 1.6890 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2195 2.00000
2 -24.0154 2.00000
3 -23.6805 2.00000
4 -23.3446 2.00000
5 -14.0767 2.00000
6 -13.4457 2.00000
7 -12.5883 2.00000
8 -11.5731 2.00000
9 -10.5587 2.00000
10 -9.7862 2.00000
11 -9.4525 2.00000
12 -9.3308 2.00000
13 -8.9961 2.00000
14 -8.6268 2.00000
15 -8.4684 2.00000
16 -8.2119 2.00000
17 -7.8942 2.00000
18 -7.7091 2.00000
19 -7.1025 2.00000
20 -6.9368 2.00000
21 -6.6959 2.00000
22 -6.5511 2.00000
23 -6.3349 2.00070
24 -6.2062 2.01113
25 -5.9530 1.99986
26 0.0392 0.00000
27 0.1434 0.00000
28 0.5598 0.00000
29 0.6717 0.00000
30 0.7638 0.00000
31 0.9402 0.00000
32 1.2824 0.00000
33 1.4522 0.00000
34 1.6604 0.00000
35 1.6976 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2195 2.00000
2 -24.0153 2.00000
3 -23.6804 2.00000
4 -23.3445 2.00000
5 -14.0762 2.00000
6 -13.4454 2.00000
7 -12.5897 2.00000
8 -11.5734 2.00000
9 -10.5567 2.00000
10 -9.7865 2.00000
11 -9.4504 2.00000
12 -9.3327 2.00000
13 -8.9958 2.00000
14 -8.6255 2.00000
15 -8.4727 2.00000
16 -8.2138 2.00000
17 -7.8963 2.00000
18 -7.7086 2.00000
19 -7.0988 2.00000
20 -6.9370 2.00000
21 -6.6947 2.00000
22 -6.5532 2.00000
23 -6.3304 2.00079
24 -6.2107 2.01028
25 -5.9436 1.97718
26 0.0169 0.00000
27 0.0494 0.00000
28 0.5054 0.00000
29 0.6647 0.00000
30 0.9501 0.00000
31 0.9806 0.00000
32 1.1156 0.00000
33 1.5002 0.00000
34 1.5734 0.00000
35 1.7095 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2195 2.00000
2 -24.0153 2.00000
3 -23.6805 2.00000
4 -23.3445 2.00000
5 -14.0768 2.00000
6 -13.4455 2.00000
7 -12.5882 2.00000
8 -11.5734 2.00000
9 -10.5590 2.00000
10 -9.7869 2.00000
11 -9.4519 2.00000
12 -9.3305 2.00000
13 -8.9957 2.00000
14 -8.6258 2.00000
15 -8.4690 2.00000
16 -8.2130 2.00000
17 -7.8941 2.00000
18 -7.7094 2.00000
19 -7.1017 2.00000
20 -6.9338 2.00000
21 -6.6955 2.00000
22 -6.5512 2.00000
23 -6.3349 2.00070
24 -6.2111 2.01020
25 -5.9504 1.99384
26 0.0406 0.00000
27 0.1489 0.00000
28 0.4751 0.00000
29 0.6954 0.00000
30 0.7675 0.00000
31 1.0112 0.00000
32 1.2361 0.00000
33 1.4192 0.00000
34 1.6031 0.00000
35 1.7162 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2195 2.00000
2 -24.0153 2.00000
3 -23.6805 2.00000
4 -23.3444 2.00000
5 -14.0762 2.00000
6 -13.4454 2.00000
7 -12.5898 2.00000
8 -11.5731 2.00000
9 -10.5559 2.00000
10 -9.7860 2.00000
11 -9.4522 2.00000
12 -9.3330 2.00000
13 -8.9952 2.00000
14 -8.6253 2.00000
15 -8.4722 2.00000
16 -8.2131 2.00000
17 -7.8968 2.00000
18 -7.7084 2.00000
19 -7.1008 2.00000
20 -6.9377 2.00000
21 -6.6945 2.00000
22 -6.5535 2.00000
23 -6.3318 2.00076
24 -6.2057 2.01123
25 -5.9468 1.98523
26 0.0391 0.00000
27 0.1288 0.00000
28 0.5866 0.00000
29 0.7075 0.00000
30 0.8355 0.00000
31 1.0344 0.00000
32 1.2014 0.00000
33 1.2991 0.00000
34 1.5375 0.00000
35 1.5688 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2194 2.00000
2 -24.0152 2.00000
3 -23.6805 2.00000
4 -23.3446 2.00000
5 -14.0763 2.00000
6 -13.4452 2.00000
7 -12.5899 2.00000
8 -11.5735 2.00000
9 -10.5562 2.00000
10 -9.7869 2.00000
11 -9.4515 2.00000
12 -9.3327 2.00000
13 -8.9948 2.00000
14 -8.6245 2.00000
15 -8.4728 2.00000
16 -8.2143 2.00000
17 -7.8968 2.00000
18 -7.7088 2.00000
19 -7.0997 2.00000
20 -6.9349 2.00000
21 -6.6943 2.00000
22 -6.5536 2.00000
23 -6.3318 2.00076
24 -6.2107 2.01028
25 -5.9434 1.97679
26 0.0872 0.00000
27 0.0986 0.00000
28 0.5000 0.00000
29 0.7009 0.00000
30 0.8224 0.00000
31 1.0239 0.00000
32 1.1513 0.00000
33 1.3752 0.00000
34 1.4906 0.00000
35 1.7344 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2194 2.00000
2 -24.0153 2.00000
3 -23.6804 2.00000
4 -23.3446 2.00000
5 -14.0767 2.00000
6 -13.4455 2.00000
7 -12.5884 2.00000
8 -11.5732 2.00000
9 -10.5582 2.00000
10 -9.7864 2.00000
11 -9.4534 2.00000
12 -9.3308 2.00000
13 -8.9951 2.00000
14 -8.6256 2.00000
15 -8.4685 2.00000
16 -8.2123 2.00000
17 -7.8947 2.00000
18 -7.7093 2.00000
19 -7.1036 2.00000
20 -6.9347 2.00000
21 -6.6951 2.00000
22 -6.5516 2.00000
23 -6.3364 2.00068
24 -6.2061 2.01115
25 -5.9532 2.00024
26 0.0518 0.00000
27 0.2415 0.00000
28 0.6047 0.00000
29 0.6702 0.00000
30 0.8267 0.00000
31 0.9755 0.00000
32 1.1978 0.00000
33 1.2958 0.00000
34 1.4389 0.00000
35 1.5831 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2191 2.00000
2 -24.0149 2.00000
3 -23.6801 2.00000
4 -23.3441 2.00000
5 -14.0761 2.00000
6 -13.4450 2.00000
7 -12.5897 2.00000
8 -11.5730 2.00000
9 -10.5552 2.00000
10 -9.7860 2.00000
11 -9.4529 2.00000
12 -9.3327 2.00000
13 -8.9938 2.00000
14 -8.6238 2.00000
15 -8.4718 2.00000
16 -8.2132 2.00000
17 -7.8969 2.00000
18 -7.7081 2.00000
19 -7.1012 2.00000
20 -6.9350 2.00000
21 -6.6934 2.00000
22 -6.5537 2.00000
23 -6.3326 2.00074
24 -6.2051 2.01134
25 -5.9462 1.98382
26 0.0890 0.00000
27 0.1831 0.00000
28 0.5793 0.00000
29 0.6428 0.00000
30 0.9342 0.00000
31 1.1099 0.00000
32 1.1686 0.00000
33 1.3064 0.00000
34 1.4941 0.00000
35 1.5638 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.673 -16.753 -0.046 -0.021 0.004 0.058 0.026 -0.005
-16.753 20.557 0.058 0.027 -0.006 -0.073 -0.034 0.007
-0.046 0.058 -10.243 0.011 -0.036 12.652 -0.015 0.049
-0.021 0.027 0.011 -10.244 0.061 -0.015 12.654 -0.081
0.004 -0.006 -0.036 0.061 -10.339 0.049 -0.081 12.780
0.058 -0.073 12.652 -0.015 0.049 -15.547 0.020 -0.065
0.026 -0.034 -0.015 12.654 -0.081 0.020 -15.549 0.109
-0.005 0.007 0.049 -0.081 12.780 -0.065 0.109 -15.719
total augmentation occupancy for first ion, spin component: 1
3.009 0.572 0.160 0.072 -0.014 0.065 0.029 -0.006
0.572 0.140 0.149 0.068 -0.014 0.029 0.013 -0.003
0.160 0.149 2.270 -0.022 0.072 0.282 -0.015 0.050
0.072 0.068 -0.022 2.287 -0.120 -0.015 0.285 -0.083
-0.014 -0.014 0.072 -0.120 2.460 0.050 -0.083 0.412
0.065 0.029 0.282 -0.015 0.050 0.039 -0.004 0.014
0.029 0.013 -0.015 0.285 -0.083 -0.004 0.041 -0.023
-0.006 -0.003 0.050 -0.083 0.412 0.014 -0.023 0.077
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 7.04438 984.66872 -118.69138 -58.32753 -31.18844 -583.69358
Hartree 737.65485 1405.38047 699.42831 -59.83719 -15.92045 -425.12611
E(xc) -204.17946 -203.50517 -204.48730 0.07012 -0.01397 -0.29117
Local -1320.76161 -2942.66716 -1177.85496 126.28891 45.50358 997.67953
n-local 17.19386 16.46890 15.86540 0.56844 -0.51247 -0.29081
augment 6.97727 6.45346 8.31042 -0.63688 0.16178 0.40826
Kinetic 745.69705 722.69382 767.04653 -8.09222 1.95218 11.17362
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8406062 -2.9739066 -2.8499244 0.0336473 -0.0177833 -0.1402527
in kB -4.5511548 -4.7647258 -4.5660842 0.0539089 -0.0284920 -0.2247097
external PRESSURE = -4.6273216 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.319E+02 0.185E+03 0.614E+02 0.337E+02 -.203E+03 -.699E+02 -.178E+01 0.187E+02 0.854E+01 -.829E-04 -.303E-03 0.220E-03
-.584E+02 -.427E+02 0.135E+03 0.534E+02 0.384E+02 -.149E+03 0.505E+01 0.430E+01 0.143E+02 0.478E-03 0.297E-03 -.475E-04
0.132E+02 0.476E+02 -.125E+03 0.800E+00 -.482E+02 0.133E+03 -.140E+02 0.573E+00 -.741E+01 -.592E-03 -.347E-03 0.655E-04
0.111E+03 -.156E+03 0.252E+02 -.144E+03 0.159E+03 -.444E+02 0.329E+02 -.364E+01 0.193E+02 -.749E-03 0.741E-03 0.247E-03
0.117E+03 0.132E+03 -.177E+01 -.119E+03 -.134E+03 0.146E+01 0.273E+01 0.216E+01 0.310E+00 -.701E-03 -.881E-03 -.359E-04
-.162E+03 0.639E+02 0.188E+02 0.166E+03 -.649E+02 -.182E+02 -.360E+01 0.943E+00 -.657E+00 0.729E-03 -.274E-03 0.109E-03
0.809E+02 -.257E+02 -.146E+03 -.823E+02 0.271E+02 0.149E+03 0.132E+01 -.134E+01 -.303E+01 -.533E-03 0.122E-02 0.102E-03
-.212E+02 -.145E+03 0.440E+02 0.205E+02 0.148E+03 -.441E+02 0.698E+00 -.328E+01 0.140E+00 -.863E-04 0.774E-03 -.639E-05
0.117E+02 0.427E+02 -.252E+02 -.119E+02 -.453E+02 0.270E+02 0.174E+00 0.263E+01 -.177E+01 -.777E-04 -.971E-04 0.172E-04
0.442E+02 0.126E+02 0.285E+02 -.466E+02 -.124E+02 -.305E+02 0.242E+01 -.209E+00 0.202E+01 -.495E-04 -.715E-04 0.601E-04
-.337E+02 0.271E+02 0.328E+02 0.352E+02 -.288E+02 -.351E+02 -.158E+01 0.164E+01 0.228E+01 0.554E-04 -.583E-04 -.167E-04
-.420E+02 0.133E+01 -.317E+02 0.438E+02 -.809E+00 0.342E+02 -.178E+01 -.505E+00 -.255E+01 0.792E-04 -.219E-04 0.361E-04
0.478E+02 0.344E+01 -.208E+02 -.509E+02 -.396E+01 0.213E+02 0.311E+01 0.540E+00 -.519E+00 -.350E-04 0.420E-04 0.192E-04
-.128E+02 -.125E+02 -.466E+02 0.144E+02 0.131E+02 0.493E+02 -.162E+01 -.676E+00 -.263E+01 -.226E-04 0.817E-04 0.664E-04
0.300E+02 -.233E+02 0.231E+02 -.330E+02 0.240E+02 -.237E+02 0.303E+01 -.672E+00 0.608E+00 0.600E-04 0.695E-04 0.986E-05
-.246E+02 -.266E+02 0.287E+02 0.265E+02 0.280E+02 -.308E+02 -.188E+01 -.137E+01 0.210E+01 -.458E-04 0.508E-04 0.159E-04
-.213E+02 -.290E+02 -.244E+02 0.221E+02 0.300E+02 0.271E+02 -.741E+00 -.104E+01 -.271E+01 -.295E-04 0.680E-04 -.314E-04
-.653E+02 -.693E+02 -.379E+01 0.723E+02 0.741E+02 0.347E+01 -.691E+01 -.474E+01 0.300E+00 -.493E-03 -.182E-03 0.411E-04
-----------------------------------------------------------------------------------------------
-.175E+02 -.140E+02 -.286E+02 -.142E-13 0.000E+00 -.666E-14 0.175E+02 0.140E+02 0.286E+02 -.209E-02 0.111E-02 0.871E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67553 2.42171 4.73334 -0.002983 0.002818 -0.007269
5.51860 4.75515 3.66522 0.025081 -0.020499 -0.023598
3.31617 3.79991 6.59429 -0.011134 -0.022512 0.011454
2.68960 6.44462 6.20552 -0.192869 -0.168393 0.057983
3.28169 2.49384 5.60045 -0.000304 -0.012137 -0.003697
5.98286 3.31867 4.30179 -0.006338 0.014010 -0.000862
2.62865 5.14911 7.23536 0.020350 0.108153 -0.053479
5.31166 6.38428 3.72977 -0.024983 0.015798 -0.007286
3.19910 1.26021 6.42803 0.001811 0.007293 -0.006176
2.13408 2.59538 4.65556 -0.001294 0.005563 0.013578
6.71237 2.56298 3.25401 -0.004802 -0.025145 -0.007265
6.82685 3.56306 5.50432 0.022594 0.018392 0.018246
1.18529 4.89210 7.47487 0.000736 0.021439 -0.003018
3.39079 5.46717 8.47186 -0.007006 -0.042282 0.069639
3.88922 6.70965 3.43502 0.012754 0.013866 -0.036389
6.20671 7.03570 2.73322 0.021243 0.009413 -0.000813
5.65092 6.89962 5.09747 -0.003860 -0.004414 -0.002314
3.50075 6.97202 6.19046 0.151004 0.078638 -0.018734
-----------------------------------------------------------------------------------
total drift: -0.002669 0.024291 0.006502
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4150300555 eV
energy without entropy= -90.4302448846 energy(sigma->0) = -90.42010167
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.237 2.972 0.005 4.214
2 1.232 2.980 0.005 4.217
3 1.235 2.978 0.004 4.217
4 1.245 2.945 0.011 4.202
5 0.671 0.957 0.307 1.934
6 0.671 0.958 0.309 1.938
7 0.674 0.961 0.300 1.935
8 0.687 0.979 0.206 1.871
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.151
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.155 0.006 0.000 0.161
--------------------------------------------------
tot 9.17 15.74 1.15 26.06
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 161.949
User time (sec): 161.065
System time (sec): 0.884
Elapsed time (sec): 162.092
Maximum memory used (kb): 896300.
Average memory used (kb): N/A
Minor page faults: 174239
Major page faults: 0
Voluntary context switches: 2640