./iterations/neb0_image01_iter277_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 09:25:57
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.461 0.260 0.481- 5 1.64 6 1.64
2 0.552 0.479 0.351- 6 1.64 8 1.65
3 0.323 0.367 0.687- 5 1.64 7 1.65
4 0.275 0.628 0.616- 18 0.97 7 1.66
5 0.327 0.248 0.574- 9 1.49 10 1.50 1 1.64 3 1.64
6 0.594 0.340 0.427- 11 1.49 12 1.49 2 1.64 1 1.64
7 0.254 0.511 0.731- 13 1.49 14 1.49 3 1.65 4 1.66
8 0.541 0.643 0.359- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.334 0.117 0.645- 5 1.49
10 0.207 0.256 0.485- 5 1.50
11 0.661 0.252 0.327- 6 1.49
12 0.683 0.372 0.542- 6 1.49
13 0.106 0.493 0.743- 7 1.49
14 0.319 0.550 0.859- 7 1.49
15 0.410 0.685 0.302- 8 1.49
16 0.653 0.705 0.282- 8 1.49
17 0.551 0.689 0.501- 8 1.50
18 0.359 0.677 0.618- 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)
0.461124310 0.260063120 0.480691570
0.551766230 0.479088610 0.350703100
0.322700260 0.366791000 0.687221870
0.275243780 0.628236550 0.616220780
0.327056030 0.247785480 0.574194150
0.594082810 0.340078570 0.426586170
0.253704600 0.510537900 0.731276890
0.541198370 0.643293820 0.358778940
0.334154470 0.116548320 0.644635470
0.206964760 0.256110300 0.485457330
0.660653260 0.252219460 0.326893580
0.682625880 0.372447470 0.542457230
0.106440660 0.493072200 0.743466920
0.319297100 0.550486750 0.858957920
0.409789440 0.684504470 0.302278830
0.653068300 0.704691610 0.281532380
0.550818430 0.689441080 0.501470760
0.359397220 0.677120910 0.618234000
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)
0.46112431 0.26006312 0.48069157
0.55176623 0.47908861 0.35070310
0.32270026 0.36679100 0.68722187
0.27524378 0.62823655 0.61622078
0.32705603 0.24778548 0.57419415
0.59408281 0.34007857 0.42658617
0.25370460 0.51053790 0.73127689
0.54119837 0.64329382 0.35877894
0.33415447 0.11654832 0.64463547
0.20696476 0.25611030 0.48545733
0.66065326 0.25221946 0.32689358
0.68262588 0.37244747 0.54245723
0.10644066 0.49307220 0.74346692
0.31929710 0.55048675 0.85895792
0.40978944 0.68450447 0.30227883
0.65306830 0.70469161 0.28153238
0.55081843 0.68944108 0.50147076
0.35939722 0.67712091 0.61823400
position of ions in cartesian coordinates (Angst):
4.61124310 2.60063120 4.80691570
5.51766230 4.79088610 3.50703100
3.22700260 3.66791000 6.87221870
2.75243780 6.28236550 6.16220780
3.27056030 2.47785480 5.74194150
5.94082810 3.40078570 4.26586170
2.53704600 5.10537900 7.31276890
5.41198370 6.43293820 3.58778940
3.34154470 1.16548320 6.44635470
2.06964760 2.56110300 4.85457330
6.60653260 2.52219460 3.26893580
6.82625880 3.72447470 5.42457230
1.06440660 4.93072200 7.43466920
3.19297100 5.50486750 8.58957920
4.09789440 6.84504470 3.02278830
6.53068300 7.04691610 2.81532380
5.50818430 6.89441080 5.01470760
3.59397220 6.77120910 6.18234000
--------------------------------------------------------------------------------------------------------
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 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. 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 1351
Maximum index for augmentation-charges 4059 (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) : 0.3622278E+03 (-0.1432450E+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 = 839.48867337
-Hartree energ DENC = -2635.17481030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79663882
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00956512
eigenvalues EBANDS = -274.61713043
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 362.22775457 eV
energy without entropy = 362.21818945 energy(sigma->0) = 362.22456619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 836
total energy-change (2. order) :-0.3596055E+03 (-0.3472577E+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 = 839.48867337
-Hartree energ DENC = -2635.17481030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79663882
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00145330
eigenvalues EBANDS = -634.21452005
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.62225313 eV
energy without entropy = 2.62079983 energy(sigma->0) = 2.62176869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.9823612E+02 (-0.9789534E+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 = 839.48867337
-Hartree energ DENC = -2635.17481030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79663882
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02082188
eigenvalues EBANDS = -732.47000526
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.61386350 eV
energy without entropy = -95.63468538 energy(sigma->0) = -95.62080413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4569060E+01 (-0.4556088E+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 = 839.48867337
-Hartree energ DENC = -2635.17481030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79663882
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02958123
eigenvalues EBANDS = -737.04782492
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.18292380 eV
energy without entropy = -100.21250504 energy(sigma->0) = -100.19278422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8830127E-01 (-0.8826076E-01)
number of electron 50.0000155 magnetization
augmentation part 2.6679804 magnetization
Broyden mixing:
rms(total) = 0.22124E+01 rms(broyden)= 0.22114E+01
rms(prec ) = 0.27230E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.48867337
-Hartree energ DENC = -2635.17481030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79663882
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02910545
eigenvalues EBANDS = -737.13565040
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.27122507 eV
energy without entropy = -100.30033052 energy(sigma->0) = -100.28092689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8584743E+01 (-0.3095777E+01)
number of electron 50.0000133 magnetization
augmentation part 2.1035325 magnetization
Broyden mixing:
rms(total) = 0.11640E+01 rms(broyden)= 0.11636E+01
rms(prec ) = 0.12963E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1628
1.1628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.48867337
-Hartree energ DENC = -2738.00380820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.54780107
PAW double counting = 3092.59067334 -3030.99217758
entropy T*S EENTRO = 0.01803073
eigenvalues EBANDS = -630.97082631
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.68648240 eV
energy without entropy = -91.70451313 energy(sigma->0) = -91.69249264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.7956602E+00 (-0.1846097E+00)
number of electron 50.0000130 magnetization
augmentation part 2.0170574 magnetization
Broyden mixing:
rms(total) = 0.48330E+00 rms(broyden)= 0.48323E+00
rms(prec ) = 0.58931E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2577
1.1443 1.3710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.48867337
-Hartree energ DENC = -2763.83985801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.60943143
PAW double counting = 4694.37810395 -4632.88050307
entropy T*S EENTRO = 0.01703036
eigenvalues EBANDS = -606.29885138
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.89082216 eV
energy without entropy = -90.90785252 energy(sigma->0) = -90.89649894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3774516E+00 (-0.5517483E-01)
number of electron 50.0000131 magnetization
augmentation part 2.0409477 magnetization
Broyden mixing:
rms(total) = 0.16918E+00 rms(broyden)= 0.16917E+00
rms(prec ) = 0.22963E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4688
2.2092 1.0985 1.0985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.48867337
-Hartree energ DENC = -2778.61396097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.83428622
PAW double counting = 5392.91418956 -5331.41409941
entropy T*S EENTRO = 0.01650981
eigenvalues EBANDS = -592.37412031
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.51337053 eV
energy without entropy = -90.52988034 energy(sigma->0) = -90.51887380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8622789E-01 (-0.1370986E-01)
number of electron 50.0000131 magnetization
augmentation part 2.0437056 magnetization
Broyden mixing:
rms(total) = 0.42739E-01 rms(broyden)= 0.42716E-01
rms(prec ) = 0.84730E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5166
2.3701 1.1049 1.1049 1.4866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.48867337
-Hartree energ DENC = -2794.74643000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.87793953
PAW double counting = 5703.33227253 -5641.88818083
entropy T*S EENTRO = 0.01605789
eigenvalues EBANDS = -577.14262632
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42714264 eV
energy without entropy = -90.44320053 energy(sigma->0) = -90.43249527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) : 0.5365259E-02 (-0.4448792E-02)
number of electron 50.0000131 magnetization
augmentation part 2.0329084 magnetization
Broyden mixing:
rms(total) = 0.31251E-01 rms(broyden)= 0.31237E-01
rms(prec ) = 0.53634E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5382
2.2808 2.2808 0.9062 1.1115 1.1115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.48867337
-Hartree energ DENC = -2803.30581447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.23826997
PAW double counting = 5737.27247619 -5675.84084353
entropy T*S EENTRO = 0.01593326
eigenvalues EBANDS = -568.92562336
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42177738 eV
energy without entropy = -90.43771064 energy(sigma->0) = -90.42708847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3694365E-02 (-0.6376352E-03)
number of electron 50.0000131 magnetization
augmentation part 2.0348364 magnetization
Broyden mixing:
rms(total) = 0.14638E-01 rms(broyden)= 0.14636E-01
rms(prec ) = 0.33015E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5429
2.6719 1.9539 1.0886 1.0886 1.2272 1.2272
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.48867337
-Hartree energ DENC = -2804.42766338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.19862621
PAW double counting = 5687.62422389 -5626.16079664
entropy T*S EENTRO = 0.01569696
eigenvalues EBANDS = -567.79938335
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42547175 eV
energy without entropy = -90.44116871 energy(sigma->0) = -90.43070407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.3475234E-02 (-0.6970138E-03)
number of electron 50.0000131 magnetization
augmentation part 2.0394079 magnetization
Broyden mixing:
rms(total) = 0.12621E-01 rms(broyden)= 0.12610E-01
rms(prec ) = 0.22978E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5177
2.6462 2.5776 0.9526 1.1221 1.1221 1.1015 1.1015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.48867337
-Hartree energ DENC = -2806.74567955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26409729
PAW double counting = 5683.65471489 -5622.17766956
entropy T*S EENTRO = 0.01537736
eigenvalues EBANDS = -565.56361197
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42894698 eV
energy without entropy = -90.44432434 energy(sigma->0) = -90.43407277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.2728570E-02 (-0.1318442E-03)
number of electron 50.0000131 magnetization
augmentation part 2.0385823 magnetization
Broyden mixing:
rms(total) = 0.77578E-02 rms(broyden)= 0.77572E-02
rms(prec ) = 0.14743E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6662
3.4370 2.4893 2.0737 0.9313 1.0897 1.0897 1.1095 1.1095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.48867337
-Hartree energ DENC = -2807.65485935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25142649
PAW double counting = 5664.74522405 -5603.26524995
entropy T*S EENTRO = 0.01542131
eigenvalues EBANDS = -564.64746267
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43167555 eV
energy without entropy = -90.44709686 energy(sigma->0) = -90.43681599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3116463E-02 (-0.1715443E-03)
number of electron 50.0000131 magnetization
augmentation part 2.0367846 magnetization
Broyden mixing:
rms(total) = 0.62173E-02 rms(broyden)= 0.62132E-02
rms(prec ) = 0.96091E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7296
4.4447 2.5701 2.2855 1.1400 1.1400 1.0754 0.9110 0.9998 0.9998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.48867337
-Hartree energ DENC = -2809.10422012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28704420
PAW double counting = 5676.29592641 -5614.81715048
entropy T*S EENTRO = 0.01537523
eigenvalues EBANDS = -563.23559182
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43479202 eV
energy without entropy = -90.45016724 energy(sigma->0) = -90.43991709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.2119843E-02 (-0.4408675E-04)
number of electron 50.0000131 magnetization
augmentation part 2.0358294 magnetization
Broyden mixing:
rms(total) = 0.43791E-02 rms(broyden)= 0.43777E-02
rms(prec ) = 0.64248E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7694
5.2010 2.6766 2.3250 1.0646 1.0646 1.4054 1.0831 1.0831 0.8952 0.8952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.48867337
-Hartree energ DENC = -2809.55099984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29648571
PAW double counting = 5679.32120379 -5617.84531545
entropy T*S EENTRO = 0.01527152
eigenvalues EBANDS = -562.79738215
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43691186 eV
energy without entropy = -90.45218338 energy(sigma->0) = -90.44200237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1238259E-02 (-0.7159050E-04)
number of electron 50.0000131 magnetization
augmentation part 2.0375792 magnetization
Broyden mixing:
rms(total) = 0.36956E-02 rms(broyden)= 0.36916E-02
rms(prec ) = 0.51024E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8647
5.9426 3.0352 2.6036 1.7679 0.9895 0.9895 1.1232 1.1232 1.0292 1.0292
0.8787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.48867337
-Hartree energ DENC = -2809.51284438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28541229
PAW double counting = 5674.97856124 -5613.49886447
entropy T*S EENTRO = 0.01523312
eigenvalues EBANDS = -562.82947247
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43815012 eV
energy without entropy = -90.45338323 energy(sigma->0) = -90.44322782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 845
total energy-change (2. order) :-0.8735719E-03 (-0.1865058E-04)
number of electron 50.0000131 magnetization
augmentation part 2.0376657 magnetization
Broyden mixing:
rms(total) = 0.21932E-02 rms(broyden)= 0.21927E-02
rms(prec ) = 0.27886E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8253
6.4157 3.0626 2.5134 1.9728 0.9749 0.9749 1.1253 1.1253 1.0035 1.0035
0.9257 0.8066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.48867337
-Hartree energ DENC = -2809.57340144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28416676
PAW double counting = 5676.26578397 -5614.78597539
entropy T*S EENTRO = 0.01527689
eigenvalues EBANDS = -562.76869904
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43902369 eV
energy without entropy = -90.45430058 energy(sigma->0) = -90.44411599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.1449809E-03 (-0.4443722E-05)
number of electron 50.0000131 magnetization
augmentation part 2.0376490 magnetization
Broyden mixing:
rms(total) = 0.14612E-02 rms(broyden)= 0.14608E-02
rms(prec ) = 0.19178E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8838
6.6128 3.3717 2.5820 2.2368 1.5276 1.1354 1.1354 1.0810 1.0810 0.8939
0.8939 0.9691 0.9691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.48867337
-Hartree energ DENC = -2809.52766210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28134840
PAW double counting = 5675.85220192 -5614.37194569
entropy T*S EENTRO = 0.01527797
eigenvalues EBANDS = -562.81221373
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43916867 eV
energy without entropy = -90.45444664 energy(sigma->0) = -90.44426133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 625
total energy-change (2. order) :-0.2479104E-03 (-0.6675326E-05)
number of electron 50.0000131 magnetization
augmentation part 2.0371182 magnetization
Broyden mixing:
rms(total) = 0.68038E-03 rms(broyden)= 0.67920E-03
rms(prec ) = 0.91980E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9007
7.2520 3.8876 2.6204 2.3257 1.6025 0.9678 0.9678 1.0942 1.0942 1.0673
1.0673 0.9474 0.8574 0.8574
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.48867337
-Hartree energ DENC = -2809.55206757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28308085
PAW double counting = 5678.06800286 -5616.58832667
entropy T*S EENTRO = 0.01528337
eigenvalues EBANDS = -562.78921398
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43941658 eV
energy without entropy = -90.45469995 energy(sigma->0) = -90.44451104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.3966000E-04 (-0.5139391E-06)
number of electron 50.0000131 magnetization
augmentation part 2.0371075 magnetization
Broyden mixing:
rms(total) = 0.56532E-03 rms(broyden)= 0.56525E-03
rms(prec ) = 0.73122E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9204
7.4012 4.1283 2.6706 2.4006 1.8744 0.9888 0.9888 1.1293 1.1293 1.1560
1.1560 1.0094 1.0094 0.9087 0.8548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.48867337
-Hartree energ DENC = -2809.53401513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28223910
PAW double counting = 5677.77081593 -5616.29108888
entropy T*S EENTRO = 0.01527809
eigenvalues EBANDS = -562.80650991
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43945624 eV
energy without entropy = -90.45473433 energy(sigma->0) = -90.44454894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.4300779E-04 (-0.8491202E-06)
number of electron 50.0000131 magnetization
augmentation part 2.0371876 magnetization
Broyden mixing:
rms(total) = 0.19368E-03 rms(broyden)= 0.19329E-03
rms(prec ) = 0.23696E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9444
7.6658 4.6578 2.7652 2.5377 2.0313 0.9856 0.9856 1.1411 1.1411 1.1610
1.1610 1.2365 0.9746 0.9746 0.8454 0.8454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.48867337
-Hartree energ DENC = -2809.52047655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28181421
PAW double counting = 5677.17278264 -5615.69300944
entropy T*S EENTRO = 0.01527332
eigenvalues EBANDS = -562.81970800
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43949925 eV
energy without entropy = -90.45477257 energy(sigma->0) = -90.44459036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1468189E-04 (-0.2710432E-06)
number of electron 50.0000131 magnetization
augmentation part 2.0372149 magnetization
Broyden mixing:
rms(total) = 0.16313E-03 rms(broyden)= 0.16303E-03
rms(prec ) = 0.20683E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8971
7.7329 4.6972 2.6701 2.6701 2.0825 1.5206 0.9940 0.9940 1.0680 1.0680
1.0764 1.0764 0.9315 0.9315 0.8481 0.9451 0.9451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.48867337
-Hartree energ DENC = -2809.51925637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28181551
PAW double counting = 5676.97957619 -5615.49987770
entropy T*S EENTRO = 0.01527456
eigenvalues EBANDS = -562.82087068
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43951393 eV
energy without entropy = -90.45478849 energy(sigma->0) = -90.44460545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.3453332E-05 (-0.5994469E-07)
number of electron 50.0000131 magnetization
augmentation part 2.0372149 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.48867337
-Hartree energ DENC = -2809.51873072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28176662
PAW double counting = 5676.90566096 -5615.42598009
entropy T*S EENTRO = 0.01527428
eigenvalues EBANDS = -562.82133300
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43951738 eV
energy without entropy = -90.45479167 energy(sigma->0) = -90.44460881
--------------------------------------------------------------------------------------------------------
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 -79.6450 2 -79.7032 3 -79.6406 4 -79.6348 5 -93.0854
6 -93.1120 7 -93.0230 8 -92.8657 9 -39.5896 10 -39.5829
11 -39.6381 12 -39.6331 13 -39.6739 14 -39.6659 15 -39.7585
16 -39.7859 17 -39.9182 18 -43.8971
E-fermi : -5.8000 XC(G=0): -2.6596 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1814 2.00000
2 -23.9886 2.00000
3 -23.6621 2.00000
4 -23.3122 2.00000
5 -14.0752 2.00000
6 -13.3439 2.00000
7 -12.6048 2.00000
8 -11.5538 2.00000
9 -10.5722 2.00000
10 -9.7294 2.00000
11 -9.4377 2.00000
12 -9.2711 2.00000
13 -9.0336 2.00000
14 -8.6017 2.00000
15 -8.4565 2.00000
16 -8.1984 2.00000
17 -7.8824 2.00000
18 -7.6993 2.00000
19 -7.1638 2.00000
20 -6.8207 2.00000
21 -6.6847 2.00000
22 -6.5628 2.00000
23 -6.3769 2.00035
24 -6.2219 2.01105
25 -5.9639 1.98984
26 -0.0406 0.00000
27 0.0426 0.00000
28 0.5472 0.00000
29 0.6652 0.00000
30 0.6945 0.00000
31 1.1049 0.00000
32 1.3827 0.00000
33 1.5170 0.00000
34 1.5998 0.00000
35 1.6622 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1821 2.00000
2 -23.9891 2.00000
3 -23.6626 2.00000
4 -23.3127 2.00000
5 -14.0754 2.00000
6 -13.3442 2.00000
7 -12.6054 2.00000
8 -11.5540 2.00000
9 -10.5717 2.00000
10 -9.7294 2.00000
11 -9.4404 2.00000
12 -9.2713 2.00000
13 -9.0333 2.00000
14 -8.6021 2.00000
15 -8.4564 2.00000
16 -8.1982 2.00000
17 -7.8834 2.00000
18 -7.7002 2.00000
19 -7.1661 2.00000
20 -6.8221 2.00000
21 -6.6853 2.00000
22 -6.5640 2.00000
23 -6.3800 2.00032
24 -6.2158 2.01228
25 -5.9696 2.00277
26 0.0406 0.00000
27 0.0755 0.00000
28 0.5682 0.00000
29 0.6832 0.00000
30 0.7638 0.00000
31 0.9408 0.00000
32 1.2487 0.00000
33 1.4385 0.00000
34 1.6595 0.00000
35 1.6729 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1819 2.00000
2 -23.9891 2.00000
3 -23.6626 2.00000
4 -23.3126 2.00000
5 -14.0751 2.00000
6 -13.3440 2.00000
7 -12.6064 2.00000
8 -11.5545 2.00000
9 -10.5698 2.00000
10 -9.7298 2.00000
11 -9.4384 2.00000
12 -9.2730 2.00000
13 -9.0333 2.00000
14 -8.6005 2.00000
15 -8.4599 2.00000
16 -8.2002 2.00000
17 -7.8863 2.00000
18 -7.6988 2.00000
19 -7.1631 2.00000
20 -6.8222 2.00000
21 -6.6885 2.00000
22 -6.5634 2.00000
23 -6.3751 2.00037
24 -6.2231 2.01082
25 -5.9578 1.97442
26 -0.0082 0.00000
27 0.0778 0.00000
28 0.5096 0.00000
29 0.6420 0.00000
30 0.9653 0.00000
31 0.9822 0.00000
32 1.0542 0.00000
33 1.4316 0.00000
34 1.5906 0.00000
35 1.6915 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1820 2.00000
2 -23.9890 2.00000
3 -23.6627 2.00000
4 -23.3125 2.00000
5 -14.0755 2.00000
6 -13.3439 2.00000
7 -12.6054 2.00000
8 -11.5547 2.00000
9 -10.5720 2.00000
10 -9.7302 2.00000
11 -9.4390 2.00000
12 -9.2725 2.00000
13 -9.0322 2.00000
14 -8.6008 2.00000
15 -8.4569 2.00000
16 -8.1997 2.00000
17 -7.8837 2.00000
18 -7.6996 2.00000
19 -7.1666 2.00000
20 -6.8181 2.00000
21 -6.6853 2.00000
22 -6.5617 2.00000
23 -6.3824 2.00030
24 -6.2223 2.01096
25 -5.9645 1.99121
26 0.0359 0.00000
27 0.0967 0.00000
28 0.4870 0.00000
29 0.6540 0.00000
30 0.7668 0.00000
31 1.0079 0.00000
32 1.1605 0.00000
33 1.4144 0.00000
34 1.6228 0.00000
35 1.7000 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1819 2.00000
2 -23.9891 2.00000
3 -23.6626 2.00000
4 -23.3126 2.00000
5 -14.0751 2.00000
6 -13.3440 2.00000
7 -12.6065 2.00000
8 -11.5543 2.00000
9 -10.5691 2.00000
10 -9.7294 2.00000
11 -9.4407 2.00000
12 -9.2727 2.00000
13 -9.0324 2.00000
14 -8.6005 2.00000
15 -8.4596 2.00000
16 -8.1996 2.00000
17 -7.8867 2.00000
18 -7.6989 2.00000
19 -7.1649 2.00000
20 -6.8227 2.00000
21 -6.6881 2.00000
22 -6.5637 2.00000
23 -6.3774 2.00035
24 -6.2163 2.01217
25 -5.9624 1.98619
26 0.0522 0.00000
27 0.0995 0.00000
28 0.5892 0.00000
29 0.7007 0.00000
30 0.8405 0.00000
31 1.0325 0.00000
32 1.2058 0.00000
33 1.2933 0.00000
34 1.4660 0.00000
35 1.5365 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1820 2.00000
2 -23.9891 2.00000
3 -23.6627 2.00000
4 -23.3125 2.00000
5 -14.0752 2.00000
6 -13.3437 2.00000
7 -12.6065 2.00000
8 -11.5546 2.00000
9 -10.5693 2.00000
10 -9.7301 2.00000
11 -9.4391 2.00000
12 -9.2741 2.00000
13 -9.0314 2.00000
14 -8.5992 2.00000
15 -8.4599 2.00000
16 -8.2011 2.00000
17 -7.8871 2.00000
18 -7.6985 2.00000
19 -7.1651 2.00000
20 -6.8184 2.00000
21 -6.6883 2.00000
22 -6.5615 2.00000
23 -6.3799 2.00032
24 -6.2232 2.01080
25 -5.9575 1.97361
26 0.0432 0.00000
27 0.1271 0.00000
28 0.5327 0.00000
29 0.6744 0.00000
30 0.7998 0.00000
31 0.9952 0.00000
32 1.1375 0.00000
33 1.3199 0.00000
34 1.4503 0.00000
35 1.7495 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1818 2.00000
2 -23.9890 2.00000
3 -23.6626 2.00000
4 -23.3126 2.00000
5 -14.0755 2.00000
6 -13.3439 2.00000
7 -12.6055 2.00000
8 -11.5544 2.00000
9 -10.5712 2.00000
10 -9.7297 2.00000
11 -9.4411 2.00000
12 -9.2722 2.00000
13 -9.0314 2.00000
14 -8.6007 2.00000
15 -8.4566 2.00000
16 -8.1989 2.00000
17 -7.8840 2.00000
18 -7.6999 2.00000
19 -7.1683 2.00000
20 -6.8185 2.00000
21 -6.6850 2.00000
22 -6.5621 2.00000
23 -6.3844 2.00029
24 -6.2156 2.01231
25 -5.9693 2.00202
26 0.0554 0.00000
27 0.1704 0.00000
28 0.6138 0.00000
29 0.6451 0.00000
30 0.7964 0.00000
31 0.9903 0.00000
32 1.1902 0.00000
33 1.2750 0.00000
34 1.4151 0.00000
35 1.5977 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1816 2.00000
2 -23.9887 2.00000
3 -23.6622 2.00000
4 -23.3122 2.00000
5 -14.0750 2.00000
6 -13.3435 2.00000
7 -12.6064 2.00000
8 -11.5541 2.00000
9 -10.5683 2.00000
10 -9.7294 2.00000
11 -9.4410 2.00000
12 -9.2734 2.00000
13 -9.0303 2.00000
14 -8.5988 2.00000
15 -8.4592 2.00000
16 -8.1999 2.00000
17 -7.8870 2.00000
18 -7.6980 2.00000
19 -7.1664 2.00000
20 -6.8184 2.00000
21 -6.6874 2.00000
22 -6.5614 2.00000
23 -6.3813 2.00031
24 -6.2158 2.01228
25 -5.9618 1.98465
26 0.0933 0.00000
27 0.1545 0.00000
28 0.5828 0.00000
29 0.6551 0.00000
30 0.9471 0.00000
31 1.0900 0.00000
32 1.1263 0.00000
33 1.2882 0.00000
34 1.4102 0.00000
35 1.5103 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
13.675 -16.755 -0.033 -0.020 0.001 0.041 0.025 -0.001
-16.755 20.559 0.042 0.025 -0.001 -0.053 -0.031 0.002
-0.033 0.042 -10.234 0.018 -0.041 12.640 -0.025 0.055
-0.020 0.025 0.018 -10.249 0.067 -0.025 12.660 -0.090
0.001 -0.001 -0.041 0.067 -10.332 0.055 -0.090 12.771
0.041 -0.053 12.640 -0.025 0.055 -15.529 0.033 -0.074
0.025 -0.031 -0.025 12.660 -0.090 0.033 -15.556 0.121
-0.001 0.002 0.055 -0.090 12.771 -0.074 0.121 -15.705
total augmentation occupancy for first ion, spin component: 1
3.019 0.578 0.112 0.067 -0.005 0.045 0.027 -0.002
0.578 0.139 0.106 0.063 -0.003 0.020 0.012 -0.001
0.112 0.106 2.264 -0.037 0.083 0.275 -0.025 0.057
0.067 0.063 -0.037 2.305 -0.135 -0.025 0.297 -0.092
-0.005 -0.003 0.083 -0.135 2.459 0.057 -0.092 0.408
0.045 0.020 0.275 -0.025 0.057 0.038 -0.007 0.016
0.027 0.012 -0.025 0.297 -0.092 -0.007 0.044 -0.026
-0.002 -0.001 0.057 -0.092 0.408 0.016 -0.026 0.076
------------------------ 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 -30.41082 858.09311 11.80435 -18.39054 -96.47254 -591.32552
Hartree 706.23986 1312.24379 791.04616 -36.82526 -56.43278 -425.76942
E(xc) -204.01900 -203.46349 -204.23725 0.12762 -0.09040 -0.31158
Local -1251.53469 -2727.68179 -1395.58834 64.88456 148.95362 1005.21695
n-local 17.02375 16.66785 15.75571 0.41039 -0.28162 -0.15150
augment 6.93657 6.61542 8.10930 -0.66377 0.22070 0.40633
Kinetic 744.57734 726.62753 762.14288 -9.62461 4.02523 11.88129
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6539316 -3.3645276 -3.4341362 -0.0816067 -0.0778090 -0.0534456
in kB -5.8542463 -5.3905699 -5.5020952 -0.1307484 -0.1246638 -0.0856293
external PRESSURE = -5.5823038 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
-----------------------------------------------------------------------------------------------
-.272E+02 0.159E+03 0.576E+02 0.276E+02 -.173E+03 -.656E+02 -.346E+00 0.135E+02 0.795E+01 0.157E-03 -.663E-03 0.311E-03
-.475E+02 -.339E+02 0.143E+03 0.411E+02 0.286E+02 -.160E+03 0.637E+01 0.537E+01 0.170E+02 0.411E-03 0.278E-03 0.435E-03
0.122E+02 0.646E+02 -.150E+03 0.853E-01 -.686E+02 0.164E+03 -.124E+02 0.414E+01 -.140E+02 -.107E-03 -.401E-03 0.146E-03
0.995E+02 -.154E+03 0.417E+02 -.130E+03 0.157E+03 -.645E+02 0.307E+02 -.309E+01 0.229E+02 -.581E-03 0.705E-03 0.963E-05
0.105E+03 0.137E+03 0.944E+00 -.107E+03 -.140E+03 -.126E+01 0.261E+01 0.226E+01 0.242E+00 -.206E-03 -.556E-03 0.488E-04
-.156E+03 0.665E+02 0.164E+02 0.160E+03 -.674E+02 -.159E+02 -.378E+01 0.714E+00 -.400E+00 0.438E-03 -.609E-03 0.398E-03
0.894E+02 -.382E+02 -.139E+03 -.909E+02 0.399E+02 0.141E+03 0.155E+01 -.175E+01 -.258E+01 -.226E-03 0.694E-03 -.735E-04
-.245E+02 -.145E+03 0.400E+02 0.241E+02 0.148E+03 -.402E+02 0.368E+00 -.308E+01 0.244E+00 -.277E-04 0.914E-03 0.101E-03
0.663E+01 0.449E+02 -.217E+02 -.650E+01 -.476E+02 0.232E+02 -.154E+00 0.278E+01 -.149E+01 -.410E-04 -.990E-04 0.294E-04
0.444E+02 0.139E+02 0.266E+02 -.468E+02 -.137E+02 -.284E+02 0.250E+01 -.163E+00 0.187E+01 -.542E-04 -.642E-04 0.640E-04
-.317E+02 0.306E+02 0.311E+02 0.331E+02 -.324E+02 -.333E+02 -.143E+01 0.189E+01 0.216E+01 0.624E-04 -.129E-03 0.203E-05
-.420E+02 -.758E+00 -.301E+02 0.439E+02 0.141E+01 0.325E+02 -.185E+01 -.663E+00 -.243E+01 0.767E-04 -.567E-04 0.841E-04
0.487E+02 0.267E+00 -.169E+02 -.518E+02 -.619E+00 0.171E+02 0.316E+01 0.360E+00 -.264E+00 -.563E-04 0.185E-04 0.104E-04
-.885E+01 -.156E+02 -.457E+02 0.102E+02 0.164E+02 0.484E+02 -.138E+01 -.836E+00 -.271E+01 0.124E-04 0.671E-04 0.523E-04
0.278E+02 -.243E+02 0.248E+02 -.305E+02 0.252E+02 -.260E+02 0.280E+01 -.852E+00 0.119E+01 0.207E-04 0.127E-03 0.143E-04
-.299E+02 -.259E+02 0.231E+02 0.322E+02 0.272E+02 -.247E+02 -.234E+01 -.128E+01 0.162E+01 -.131E-04 0.126E-03 -.747E-05
-.165E+02 -.289E+02 -.245E+02 0.167E+02 0.299E+02 0.272E+02 -.264E+00 -.930E+00 -.279E+01 -.236E-04 0.123E-03 0.240E-04
-.682E+02 -.652E+02 -.603E+01 0.752E+02 0.694E+02 0.595E+01 -.701E+01 -.427E+01 0.236E-01 -.320E-03 -.648E-04 0.166E-04
-----------------------------------------------------------------------------------------------
-.191E+02 -.141E+02 -.286E+02 -.142E-13 -.711E-13 -.124E-13 0.191E+02 0.141E+02 0.286E+02 -.477E-03 0.411E-03 0.167E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.61124 2.60063 4.80692 0.130952 0.072728 -0.058274
5.51766 4.79089 3.50703 0.029739 0.062246 0.004053
3.22700 3.66791 6.87222 -0.096475 0.173465 0.070582
2.75244 6.28237 6.16221 0.028074 -0.054170 0.148509
3.27056 2.47785 5.74194 -0.023543 -0.120311 -0.076267
5.94083 3.40079 4.26586 -0.112644 -0.135897 0.080029
2.53705 5.10538 7.31277 0.088671 -0.047506 -0.127730
5.41198 6.43294 3.58779 -0.038788 -0.030104 -0.022923
3.34154 1.16548 6.44635 -0.019155 0.080061 -0.011556
2.06965 2.56110 4.85457 0.065182 0.010152 0.069005
6.60653 2.52219 3.26894 -0.006585 0.018593 0.038100
6.82626 3.72447 5.42457 -0.021169 -0.012740 -0.031400
1.06441 4.93072 7.43467 0.050315 0.006893 -0.014420
3.19297 5.50487 8.58958 -0.032908 -0.026122 0.003059
4.09789 6.84504 3.02279 0.023069 0.043456 0.000283
6.53068 7.04692 2.81532 -0.014670 0.003175 0.014301
5.50818 6.89441 5.01471 -0.000505 -0.006755 -0.031852
3.59397 6.77121 6.18234 -0.049561 -0.037166 -0.053499
-----------------------------------------------------------------------------------
total drift: -0.015792 0.012523 -0.001212
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4395173845 eV
energy without entropy= -90.4547916672 energy(sigma->0) = -90.44460881
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.234 2.979 0.004 4.217
2 1.234 2.974 0.005 4.214
3 1.237 2.969 0.005 4.211
4 1.246 2.939 0.011 4.196
5 0.670 0.955 0.308 1.933
6 0.670 0.955 0.308 1.933
7 0.675 0.956 0.293 1.923
8 0.687 0.975 0.204 1.866
9 0.152 0.001 0.000 0.153
10 0.151 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.152
14 0.152 0.001 0.000 0.152
15 0.151 0.001 0.000 0.151
16 0.150 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.71 1.14 26.02
total amount of memory used by VASP MPI-rank0 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. 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): 161.635
User time (sec): 160.711
System time (sec): 0.924
Elapsed time (sec): 162.178
Maximum memory used (kb): 890744.
Average memory used (kb): N/A
Minor page faults: 149021
Major page faults: 0
Voluntary context switches: 4416