./iterations/neb0_image02_iter97_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 01:00:10
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 0.238 0.479- 5 1.64 6 1.64
2 0.540 0.476 0.375- 6 1.64 8 1.65
3 0.331 0.374 0.665- 5 1.64 7 1.65
4 0.279 0.634 0.600- 18 0.97 7 1.65
5 0.329 0.243 0.567- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.594 0.332 0.432- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.265 0.516 0.715- 13 1.49 14 1.49 3 1.65 4 1.65
8 0.532 0.640 0.378- 16 1.49 15 1.49 17 1.50 2 1.65
9 0.325 0.121 0.651- 5 1.49
10 0.213 0.249 0.473- 5 1.49
11 0.664 0.261 0.322- 6 1.48
12 0.684 0.355 0.549- 6 1.49
13 0.119 0.496 0.738- 7 1.49
14 0.338 0.559 0.838- 7 1.49
15 0.392 0.684 0.354- 8 1.49
16 0.620 0.696 0.271- 8 1.49
17 0.578 0.691 0.511- 8 1.50
18 0.340 0.708 0.614- 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)
0.467758940 0.237717050 0.478507710
0.540254800 0.475744040 0.374512140
0.331110280 0.374411340 0.665251580
0.278903580 0.633560010 0.599699140
0.329334690 0.243104420 0.566751610
0.593996680 0.332123800 0.431988720
0.264595810 0.516328180 0.715400480
0.532150440 0.640154690 0.377777820
0.325099470 0.120552050 0.651218440
0.213469230 0.248831480 0.473097660
0.664092300 0.260896120 0.322391250
0.683732400 0.354647650 0.548767840
0.118765780 0.496010540 0.737551300
0.337604770 0.558533700 0.838172930
0.391674800 0.684385650 0.354064260
0.619865630 0.696445500 0.271272800
0.577784050 0.691187440 0.510944450
0.339892450 0.707884330 0.613687880
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)
0.46775894 0.23771705 0.47850771
0.54025480 0.47574404 0.37451214
0.33111028 0.37441134 0.66525158
0.27890358 0.63356001 0.59969914
0.32933469 0.24310442 0.56675161
0.59399668 0.33212380 0.43198872
0.26459581 0.51632818 0.71540048
0.53215044 0.64015469 0.37777782
0.32509947 0.12055205 0.65121844
0.21346923 0.24883148 0.47309766
0.66409230 0.26089612 0.32239125
0.68373240 0.35464765 0.54876784
0.11876578 0.49601054 0.73755130
0.33760477 0.55853370 0.83817293
0.39167480 0.68438565 0.35406426
0.61986563 0.69644550 0.27127280
0.57778405 0.69118744 0.51094445
0.33989245 0.70788433 0.61368788
position of ions in cartesian coordinates (Angst):
4.67758940 2.37717050 4.78507710
5.40254800 4.75744040 3.74512140
3.31110280 3.74411340 6.65251580
2.78903580 6.33560010 5.99699140
3.29334690 2.43104420 5.66751610
5.93996680 3.32123800 4.31988720
2.64595810 5.16328180 7.15400480
5.32150440 6.40154690 3.77777820
3.25099470 1.20552050 6.51218440
2.13469230 2.48831480 4.73097660
6.64092300 2.60896120 3.22391250
6.83732400 3.54647650 5.48767840
1.18765780 4.96010540 7.37551300
3.37604770 5.58533700 8.38172930
3.91674800 6.84385650 3.54064260
6.19865630 6.96445500 2.71272800
5.77784050 6.91187440 5.10944450
3.39892450 7.07884330 6.13687880
--------------------------------------------------------------------------------------------------------
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 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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 1337
Maximum index for augmentation-charges 4065 (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) : 0.3678226E+03 (-0.1429445E+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 = 903.85966923
-Hartree energ DENC = -2698.36819678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89556954
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00257372
eigenvalues EBANDS = -270.28668628
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.82259998 eV
energy without entropy = 367.82517370 energy(sigma->0) = 367.82345789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 834
total energy-change (2. order) :-0.3631510E+03 (-0.3484402E+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 = 903.85966923
-Hartree energ DENC = -2698.36819678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89556954
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00442363
eigenvalues EBANDS = -633.44467780
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.67160581 eV
energy without entropy = 4.66718218 energy(sigma->0) = 4.67013127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1001542E+03 (-0.9982093E+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 = 903.85966923
-Hartree energ DENC = -2698.36819678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89556954
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01863040
eigenvalues EBANDS = -733.61313204
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.48264165 eV
energy without entropy = -95.50127206 energy(sigma->0) = -95.48885179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4682821E+01 (-0.4672031E+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 = 903.85966923
-Hartree energ DENC = -2698.36819678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89556954
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02606271
eigenvalues EBANDS = -738.30338498
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.16546229 eV
energy without entropy = -100.19152500 energy(sigma->0) = -100.17414986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9285421E-01 (-0.9281083E-01)
number of electron 50.0000003 magnetization
augmentation part 2.6715936 magnetization
Broyden mixing:
rms(total) = 0.22208E+01 rms(broyden)= 0.22198E+01
rms(prec ) = 0.27310E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.85966923
-Hartree energ DENC = -2698.36819678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89556954
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02557568
eigenvalues EBANDS = -738.39575216
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.25831650 eV
energy without entropy = -100.28389218 energy(sigma->0) = -100.26684173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8597704E+01 (-0.3087550E+01)
number of electron 50.0000004 magnetization
augmentation part 2.1107681 magnetization
Broyden mixing:
rms(total) = 0.11688E+01 rms(broyden)= 0.11684E+01
rms(prec ) = 0.13027E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1686
1.1686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.85966923
-Hartree energ DENC = -2801.28989105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.63391048
PAW double counting = 3103.79311001 -3042.20512791
entropy T*S EENTRO = 0.02059871
eigenvalues EBANDS = -632.10803326
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.66061259 eV
energy without entropy = -91.68121130 energy(sigma->0) = -91.66747883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8207681E+00 (-0.1823773E+00)
number of electron 50.0000004 magnetization
augmentation part 2.0229349 magnetization
Broyden mixing:
rms(total) = 0.48313E+00 rms(broyden)= 0.48307E+00
rms(prec ) = 0.59053E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2603
1.1400 1.3806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.85966923
-Hartree energ DENC = -2827.61108480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.72224174
PAW double counting = 4730.40350469 -4668.93119620
entropy T*S EENTRO = 0.01906376
eigenvalues EBANDS = -606.93719414
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.83984453 eV
energy without entropy = -90.85890829 energy(sigma->0) = -90.84619911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3855600E+00 (-0.5576459E-01)
number of electron 50.0000003 magnetization
augmentation part 2.0460274 magnetization
Broyden mixing:
rms(total) = 0.16887E+00 rms(broyden)= 0.16885E+00
rms(prec ) = 0.23106E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4686
2.2036 1.1010 1.1010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.85966923
-Hartree energ DENC = -2842.67467425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.95458526
PAW double counting = 5437.69059988 -5376.22048145
entropy T*S EENTRO = 0.01804149
eigenvalues EBANDS = -592.71717585
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.45428449 eV
energy without entropy = -90.47232598 energy(sigma->0) = -90.46029832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8965296E-01 (-0.1389671E-01)
number of electron 50.0000003 magnetization
augmentation part 2.0494976 magnetization
Broyden mixing:
rms(total) = 0.43347E-01 rms(broyden)= 0.43324E-01
rms(prec ) = 0.87112E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5102
2.3658 1.1085 1.1085 1.4579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.85966923
-Hartree energ DENC = -2858.94326975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.99279554
PAW double counting = 5745.96752845 -5684.55381085
entropy T*S EENTRO = 0.01776105
eigenvalues EBANDS = -577.34045638
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36463153 eV
energy without entropy = -90.38239257 energy(sigma->0) = -90.37055188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.6385322E-02 (-0.4690421E-02)
number of electron 50.0000003 magnetization
augmentation part 2.0386070 magnetization
Broyden mixing:
rms(total) = 0.32109E-01 rms(broyden)= 0.32095E-01
rms(prec ) = 0.55101E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5409
2.2801 2.2801 0.9100 1.1171 1.1171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.85966923
-Hartree energ DENC = -2867.82001612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36141350
PAW double counting = 5779.86564508 -5718.46593340
entropy T*S EENTRO = 0.01717227
eigenvalues EBANDS = -568.81134795
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35824620 eV
energy without entropy = -90.37541847 energy(sigma->0) = -90.36397029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3661247E-02 (-0.7216467E-03)
number of electron 50.0000003 magnetization
augmentation part 2.0407090 magnetization
Broyden mixing:
rms(total) = 0.14825E-01 rms(broyden)= 0.14823E-01
rms(prec ) = 0.33575E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5495
2.6981 1.9419 1.0516 1.1448 1.2304 1.2304
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.85966923
-Hartree energ DENC = -2869.04206268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32010450
PAW double counting = 5728.12993339 -5666.69760650
entropy T*S EENTRO = 0.01707821
eigenvalues EBANDS = -567.58417480
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36190745 eV
energy without entropy = -90.37898566 energy(sigma->0) = -90.36760019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3325283E-02 (-0.7020342E-03)
number of electron 50.0000003 magnetization
augmentation part 2.0448595 magnetization
Broyden mixing:
rms(total) = 0.12805E-01 rms(broyden)= 0.12795E-01
rms(prec ) = 0.23341E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5315
2.6891 2.5975 0.9533 1.1395 1.1395 1.1009 1.1009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.85966923
-Hartree energ DENC = -2871.52406543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39160079
PAW double counting = 5726.05086356 -5664.60524269
entropy T*S EENTRO = 0.01714235
eigenvalues EBANDS = -565.19035175
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36523273 eV
energy without entropy = -90.38237508 energy(sigma->0) = -90.37094685
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.2837045E-02 (-0.1387371E-03)
number of electron 50.0000003 magnetization
augmentation part 2.0441375 magnetization
Broyden mixing:
rms(total) = 0.79966E-02 rms(broyden)= 0.79955E-02
rms(prec ) = 0.15176E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6728
3.4421 2.5191 2.1341 0.9324 1.0905 1.0905 1.0867 1.0867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.85966923
-Hartree energ DENC = -2872.33724985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37076421
PAW double counting = 5704.95421661 -5643.50418151
entropy T*S EENTRO = 0.01695283
eigenvalues EBANDS = -564.36339250
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36806978 eV
energy without entropy = -90.38502261 energy(sigma->0) = -90.37372072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.3049296E-02 (-0.1343546E-03)
number of electron 50.0000003 magnetization
augmentation part 2.0427084 magnetization
Broyden mixing:
rms(total) = 0.55539E-02 rms(broyden)= 0.55509E-02
rms(prec ) = 0.90695E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7198
4.3742 2.4337 2.4337 1.0111 1.0111 1.1407 1.1407 1.0489 0.8845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.85966923
-Hartree energ DENC = -2873.86192775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41024826
PAW double counting = 5717.72059979 -5656.27151842
entropy T*S EENTRO = 0.01681120
eigenvalues EBANDS = -562.88015259
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37111908 eV
energy without entropy = -90.38793028 energy(sigma->0) = -90.37672281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2366974E-02 (-0.4152252E-04)
number of electron 50.0000003 magnetization
augmentation part 2.0417099 magnetization
Broyden mixing:
rms(total) = 0.41521E-02 rms(broyden)= 0.41507E-02
rms(prec ) = 0.62221E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7749
5.1915 2.6752 2.2836 1.4471 1.0692 1.0692 1.0849 1.0849 0.9217 0.9217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.85966923
-Hartree energ DENC = -2874.38297014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42321507
PAW double counting = 5722.50211540 -5661.05618310
entropy T*S EENTRO = 0.01682430
eigenvalues EBANDS = -562.37130800
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37348605 eV
energy without entropy = -90.39031035 energy(sigma->0) = -90.37909415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1313379E-02 (-0.5474472E-04)
number of electron 50.0000003 magnetization
augmentation part 2.0433482 magnetization
Broyden mixing:
rms(total) = 0.30218E-02 rms(broyden)= 0.30184E-02
rms(prec ) = 0.43534E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8719
5.8185 2.9262 2.6669 1.7856 1.0368 1.0368 1.1547 1.1547 1.1972 0.9336
0.8799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.85966923
-Hartree energ DENC = -2874.29865540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40828172
PAW double counting = 5716.57216905 -5655.12225030
entropy T*S EENTRO = 0.01684541
eigenvalues EBANDS = -562.44601034
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37479943 eV
energy without entropy = -90.39164484 energy(sigma->0) = -90.38041457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 823
total energy-change (2. order) :-0.9053937E-03 (-0.1692258E-04)
number of electron 50.0000003 magnetization
augmentation part 2.0434076 magnetization
Broyden mixing:
rms(total) = 0.17761E-02 rms(broyden)= 0.17755E-02
rms(prec ) = 0.23241E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8429
6.3815 3.0301 2.5043 2.0461 1.0212 1.0212 1.1307 1.1307 1.0613 0.9632
0.9632 0.8618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.85966923
-Hartree energ DENC = -2874.37572143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40844905
PAW double counting = 5718.90748791 -5657.45786462
entropy T*S EENTRO = 0.01679795
eigenvalues EBANDS = -562.36967411
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37570482 eV
energy without entropy = -90.39250278 energy(sigma->0) = -90.38130414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.1351532E-03 (-0.3096715E-05)
number of electron 50.0000003 magnetization
augmentation part 2.0432795 magnetization
Broyden mixing:
rms(total) = 0.10801E-02 rms(broyden)= 0.10798E-02
rms(prec ) = 0.14833E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9224
6.6894 3.4018 2.4893 2.4893 1.6085 1.0236 1.0236 1.1592 1.1592 1.0804
1.0804 0.8930 0.8930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.85966923
-Hartree energ DENC = -2874.34704387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40666213
PAW double counting = 5718.61076167 -5657.16107969
entropy T*S EENTRO = 0.01679909
eigenvalues EBANDS = -562.39675973
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37583998 eV
energy without entropy = -90.39263907 energy(sigma->0) = -90.38143967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 625
total energy-change (2. order) :-0.2390307E-03 (-0.4538722E-05)
number of electron 50.0000003 magnetization
augmentation part 2.0429496 magnetization
Broyden mixing:
rms(total) = 0.45523E-03 rms(broyden)= 0.45442E-03
rms(prec ) = 0.64037E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9221
7.3077 3.9966 2.6181 2.3205 1.6352 1.0035 1.0035 1.1021 1.1021 1.0727
1.0727 0.9436 0.8658 0.8658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.85966923
-Hartree energ DENC = -2874.34451811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40674392
PAW double counting = 5719.93183257 -5658.48231102
entropy T*S EENTRO = 0.01678665
eigenvalues EBANDS = -562.39943344
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37607901 eV
energy without entropy = -90.39286565 energy(sigma->0) = -90.38167456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.2851901E-04 (-0.2597926E-06)
number of electron 50.0000003 magnetization
augmentation part 2.0429197 magnetization
Broyden mixing:
rms(total) = 0.44732E-03 rms(broyden)= 0.44725E-03
rms(prec ) = 0.58965E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9303
7.4620 4.0829 2.6654 2.0806 2.0806 1.1125 1.1125 1.1119 1.1119 1.1692
1.1692 0.9801 0.9801 0.8841 0.9510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.85966923
-Hartree energ DENC = -2874.34216988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40671399
PAW double counting = 5719.93226935 -5658.48289117
entropy T*S EENTRO = 0.01678798
eigenvalues EBANDS = -562.40163822
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37610753 eV
energy without entropy = -90.39289550 energy(sigma->0) = -90.38170352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.4556195E-04 (-0.6699627E-06)
number of electron 50.0000003 magnetization
augmentation part 2.0429038 magnetization
Broyden mixing:
rms(total) = 0.35027E-03 rms(broyden)= 0.35009E-03
rms(prec ) = 0.45114E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9730
7.7366 4.5849 2.6724 2.6724 2.0151 1.6204 1.0484 1.0484 1.1202 1.1202
1.1272 1.1272 0.8936 0.8936 0.9433 0.9433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.85966923
-Hartree energ DENC = -2874.34273789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40708174
PAW double counting = 5719.55366929 -5658.10449084
entropy T*S EENTRO = 0.01679277
eigenvalues EBANDS = -562.40128860
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37615309 eV
energy without entropy = -90.39294586 energy(sigma->0) = -90.38175068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.1892047E-04 (-0.3647366E-06)
number of electron 50.0000003 magnetization
augmentation part 2.0429659 magnetization
Broyden mixing:
rms(total) = 0.25493E-03 rms(broyden)= 0.25487E-03
rms(prec ) = 0.32067E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9450
7.7991 4.6877 2.7611 2.7611 2.2308 1.7607 1.0544 1.0544 1.0603 1.0603
1.0950 1.0950 0.9910 0.9910 0.8911 0.8911 0.8815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.85966923
-Hartree energ DENC = -2874.32353445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40606131
PAW double counting = 5719.00992167 -5657.56056252
entropy T*S EENTRO = 0.01679238
eigenvalues EBANDS = -562.41967082
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37617201 eV
energy without entropy = -90.39296439 energy(sigma->0) = -90.38176947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.3216460E-05 (-0.2014913E-06)
number of electron 50.0000003 magnetization
augmentation part 2.0429659 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 903.85966923
-Hartree energ DENC = -2874.32241367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40599210
PAW double counting = 5718.94078227 -5657.49138672
entropy T*S EENTRO = 0.01679106
eigenvalues EBANDS = -562.42076069
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37617522 eV
energy without entropy = -90.39296629 energy(sigma->0) = -90.38177225
--------------------------------------------------------------------------------------------------------
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 -79.6376 2 -79.6502 3 -79.6937 4 -79.6543 5 -93.1231
6 -93.0607 7 -93.0310 8 -92.7197 9 -39.6685 10 -39.6504
11 -39.6098 12 -39.5999 13 -39.6026 14 -39.6738 15 -39.5873
16 -39.6368 17 -39.7417 18 -43.9938
E-fermi : -5.7512 XC(G=0): -2.6487 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2256 2.00000
2 -23.9974 2.00000
3 -23.6545 2.00000
4 -23.3261 2.00000
5 -14.0505 2.00000
6 -13.4223 2.00000
7 -12.5801 2.00000
8 -11.5468 2.00000
9 -10.5061 2.00000
10 -9.8452 2.00000
11 -9.4404 2.00000
12 -9.3442 2.00000
13 -8.9473 2.00000
14 -8.5901 2.00000
15 -8.4991 2.00000
16 -8.1866 2.00000
17 -7.8362 2.00000
18 -7.5941 2.00000
19 -7.0944 2.00000
20 -6.8908 2.00000
21 -6.8033 2.00000
22 -6.4472 2.00001
23 -6.3100 2.00056
24 -6.1485 2.01669
25 -5.9126 1.98356
26 -0.0125 0.00000
27 0.0808 0.00000
28 0.5800 0.00000
29 0.6384 0.00000
30 0.6999 0.00000
31 1.1714 0.00000
32 1.3714 0.00000
33 1.5395 0.00000
34 1.5871 0.00000
35 1.7790 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2261 2.00000
2 -23.9979 2.00000
3 -23.6549 2.00000
4 -23.3266 2.00000
5 -14.0507 2.00000
6 -13.4226 2.00000
7 -12.5806 2.00000
8 -11.5473 2.00000
9 -10.5055 2.00000
10 -9.8454 2.00000
11 -9.4421 2.00000
12 -9.3452 2.00000
13 -8.9472 2.00000
14 -8.5906 2.00000
15 -8.4986 2.00000
16 -8.1867 2.00000
17 -7.8372 2.00000
18 -7.5945 2.00000
19 -7.0970 2.00000
20 -6.8921 2.00000
21 -6.8045 2.00000
22 -6.4485 2.00001
23 -6.3116 2.00054
24 -6.1438 2.01798
25 -5.9170 1.99422
26 0.0553 0.00000
27 0.1581 0.00000
28 0.5295 0.00000
29 0.6938 0.00000
30 0.7371 0.00000
31 0.9458 0.00000
32 1.3106 0.00000
33 1.4552 0.00000
34 1.6548 0.00000
35 1.7492 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2261 2.00000
2 -23.9979 2.00000
3 -23.6549 2.00000
4 -23.3266 2.00000
5 -14.0501 2.00000
6 -13.4223 2.00000
7 -12.5826 2.00000
8 -11.5476 2.00000
9 -10.5027 2.00000
10 -9.8448 2.00000
11 -9.4402 2.00000
12 -9.3492 2.00000
13 -8.9468 2.00000
14 -8.5901 2.00000
15 -8.5030 2.00000
16 -8.1882 2.00000
17 -7.8387 2.00000
18 -7.5934 2.00000
19 -7.0948 2.00000
20 -6.8900 2.00000
21 -6.8002 2.00000
22 -6.4533 2.00001
23 -6.3089 2.00058
24 -6.1486 2.01667
25 -5.9070 1.96913
26 -0.0206 0.00000
27 0.1190 0.00000
28 0.5031 0.00000
29 0.6442 0.00000
30 0.9790 0.00000
31 1.0015 0.00000
32 1.0993 0.00000
33 1.5370 0.00000
34 1.6034 0.00000
35 1.6596 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2262 2.00000
2 -23.9979 2.00000
3 -23.6549 2.00000
4 -23.3265 2.00000
5 -14.0508 2.00000
6 -13.4224 2.00000
7 -12.5806 2.00000
8 -11.5475 2.00000
9 -10.5059 2.00000
10 -9.8459 2.00000
11 -9.4419 2.00000
12 -9.3442 2.00000
13 -8.9473 2.00000
14 -8.5901 2.00000
15 -8.4994 2.00000
16 -8.1871 2.00000
17 -7.8373 2.00000
18 -7.5950 2.00000
19 -7.0968 2.00000
20 -6.8888 2.00000
21 -6.8044 2.00000
22 -6.4487 2.00001
23 -6.3110 2.00055
24 -6.1491 2.01653
25 -5.9139 1.98683
26 0.0630 0.00000
27 0.1483 0.00000
28 0.4957 0.00000
29 0.6870 0.00000
30 0.7136 0.00000
31 1.0552 0.00000
32 1.2450 0.00000
33 1.4697 0.00000
34 1.6428 0.00000
35 1.6893 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2260 2.00000
2 -23.9979 2.00000
3 -23.6550 2.00000
4 -23.3265 2.00000
5 -14.0501 2.00000
6 -13.4223 2.00000
7 -12.5826 2.00000
8 -11.5474 2.00000
9 -10.5018 2.00000
10 -9.8447 2.00000
11 -9.4415 2.00000
12 -9.3497 2.00000
13 -8.9462 2.00000
14 -8.5900 2.00000
15 -8.5022 2.00000
16 -8.1877 2.00000
17 -7.8391 2.00000
18 -7.5930 2.00000
19 -7.0963 2.00000
20 -6.8909 2.00000
21 -6.8004 2.00000
22 -6.4538 2.00001
23 -6.3100 2.00056
24 -6.1429 2.01823
25 -5.9110 1.97954
26 0.0202 0.00000
27 0.1833 0.00000
28 0.5801 0.00000
29 0.6604 0.00000
30 0.8288 0.00000
31 1.0686 0.00000
32 1.1837 0.00000
33 1.3290 0.00000
34 1.5136 0.00000
35 1.6277 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2260 2.00000
2 -23.9979 2.00000
3 -23.6549 2.00000
4 -23.3267 2.00000
5 -14.0501 2.00000
6 -13.4221 2.00000
7 -12.5827 2.00000
8 -11.5478 2.00000
9 -10.5022 2.00000
10 -9.8452 2.00000
11 -9.4411 2.00000
12 -9.3487 2.00000
13 -8.9462 2.00000
14 -8.5894 2.00000
15 -8.5030 2.00000
16 -8.1881 2.00000
17 -7.8391 2.00000
18 -7.5935 2.00000
19 -7.0961 2.00000
20 -6.8876 2.00000
21 -6.8002 2.00000
22 -6.4542 2.00001
23 -6.3095 2.00057
24 -6.1485 2.01670
25 -5.9072 1.96960
26 0.0425 0.00000
27 0.1681 0.00000
28 0.4861 0.00000
29 0.6926 0.00000
30 0.8272 0.00000
31 1.0286 0.00000
32 1.1880 0.00000
33 1.4215 0.00000
34 1.5242 0.00000
35 1.6814 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2261 2.00000
2 -23.9978 2.00000
3 -23.6548 2.00000
4 -23.3267 2.00000
5 -14.0507 2.00000
6 -13.4225 2.00000
7 -12.5807 2.00000
8 -11.5474 2.00000
9 -10.5050 2.00000
10 -9.8457 2.00000
11 -9.4430 2.00000
12 -9.3446 2.00000
13 -8.9468 2.00000
14 -8.5899 2.00000
15 -8.4984 2.00000
16 -8.1867 2.00000
17 -7.8379 2.00000
18 -7.5948 2.00000
19 -7.0987 2.00000
20 -6.8895 2.00000
21 -6.8045 2.00000
22 -6.4494 2.00001
23 -6.3120 2.00054
24 -6.1435 2.01805
25 -5.9173 1.99502
26 0.0792 0.00000
27 0.2348 0.00000
28 0.5878 0.00000
29 0.6394 0.00000
30 0.8372 0.00000
31 0.9696 0.00000
32 1.2220 0.00000
33 1.3326 0.00000
34 1.4794 0.00000
35 1.6668 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2258 2.00000
2 -23.9974 2.00000
3 -23.6544 2.00000
4 -23.3263 2.00000
5 -14.0499 2.00000
6 -13.4220 2.00000
7 -12.5825 2.00000
8 -11.5472 2.00000
9 -10.5011 2.00000
10 -9.8448 2.00000
11 -9.4421 2.00000
12 -9.3489 2.00000
13 -8.9453 2.00000
14 -8.5889 2.00000
15 -8.5017 2.00000
16 -8.1873 2.00000
17 -7.8392 2.00000
18 -7.5926 2.00000
19 -7.0975 2.00000
20 -6.8880 2.00000
21 -6.7996 2.00000
22 -6.4544 2.00001
23 -6.3098 2.00057
24 -6.1423 2.01840
25 -5.9105 1.97831
26 0.0709 0.00000
27 0.2243 0.00000
28 0.5735 0.00000
29 0.6101 0.00000
30 0.9290 0.00000
31 1.1243 0.00000
32 1.1807 0.00000
33 1.3343 0.00000
34 1.4899 0.00000
35 1.6342 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
13.670 -16.749 -0.047 -0.020 0.006 0.059 0.025 -0.008
-16.749 20.552 0.060 0.026 -0.008 -0.075 -0.032 0.010
-0.047 0.060 -10.243 0.013 -0.038 12.651 -0.018 0.051
-0.020 0.026 0.013 -10.243 0.062 -0.018 12.651 -0.083
0.006 -0.008 -0.038 0.062 -10.331 0.051 -0.083 12.769
0.059 -0.075 12.651 -0.018 0.051 -15.545 0.024 -0.068
0.025 -0.032 -0.018 12.651 -0.083 0.024 -15.545 0.111
-0.008 0.010 0.051 -0.083 12.769 -0.068 0.111 -15.703
total augmentation occupancy for first ion, spin component: 1
3.009 0.572 0.164 0.069 -0.021 0.066 0.028 -0.008
0.572 0.140 0.152 0.065 -0.020 0.030 0.013 -0.004
0.164 0.152 2.276 -0.026 0.075 0.285 -0.018 0.052
0.069 0.065 -0.026 2.290 -0.122 -0.018 0.288 -0.085
-0.021 -0.020 0.075 -0.122 2.451 0.052 -0.085 0.406
0.066 0.030 0.285 -0.018 0.052 0.040 -0.005 0.015
0.028 0.013 -0.018 0.288 -0.085 -0.005 0.042 -0.024
-0.008 -0.004 0.052 -0.085 0.406 0.015 -0.024 0.075
------------------------ 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 -31.56626 1061.37060 -125.94678 -48.06112 -56.18154 -589.35237
Hartree 728.83711 1455.42757 690.07815 -57.83433 -37.26781 -434.21510
E(xc) -204.29656 -203.37139 -204.43480 0.11466 -0.00477 -0.25984
Local -1282.21266 -3061.84636 -1159.94168 115.50878 93.86246 1015.17520
n-local 17.03354 16.53995 15.79968 0.37637 -0.45572 -0.24289
augment 7.51821 6.03550 8.24234 -0.69215 0.01120 0.24324
Kinetic 754.09849 715.03498 765.99026 -9.27641 -0.01643 8.26756
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0550760 -3.2760933 -2.6797703 0.1357973 -0.0525992 -0.3841930
in kB -4.8947735 -5.2488824 -4.2934672 0.2175713 -0.0842732 -0.6155453
external PRESSURE = -4.8123744 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
-----------------------------------------------------------------------------------------------
-.379E+02 0.188E+03 0.601E+02 0.404E+02 -.207E+03 -.684E+02 -.250E+01 0.192E+02 0.822E+01 -.579E-04 -.627E-04 0.317E-03
-.470E+02 -.420E+02 0.135E+03 0.379E+02 0.377E+02 -.147E+03 0.906E+01 0.428E+01 0.124E+02 0.564E-03 0.381E-03 0.298E-03
0.176E+02 0.527E+02 -.142E+03 -.427E+01 -.545E+02 0.152E+03 -.134E+02 0.183E+01 -.985E+01 -.634E-03 -.223E-03 -.113E-03
0.103E+03 -.141E+03 0.428E+02 -.126E+03 0.134E+03 -.712E+02 0.230E+02 0.746E+01 0.284E+02 -.438E-03 0.286E-03 0.119E-03
0.115E+03 0.136E+03 -.646E+01 -.118E+03 -.138E+03 0.610E+01 0.253E+01 0.216E+01 0.351E+00 -.610E-03 -.713E-03 -.199E-04
-.164E+03 0.614E+02 0.258E+02 0.168E+03 -.623E+02 -.255E+02 -.370E+01 0.864E+00 -.333E+00 0.865E-03 -.653E-03 0.270E-03
0.857E+02 -.373E+02 -.147E+03 -.873E+02 0.392E+02 0.150E+03 0.153E+01 -.188E+01 -.290E+01 -.414E-03 0.973E-03 -.138E-04
-.323E+02 -.144E+03 0.476E+02 0.320E+02 0.148E+03 -.477E+02 0.224E+00 -.366E+01 0.126E+00 -.460E-04 0.119E-02 0.789E-04
0.105E+02 0.425E+02 -.264E+02 -.106E+02 -.451E+02 0.282E+02 0.847E-01 0.260E+01 -.180E+01 -.606E-04 -.534E-04 -.138E-04
0.445E+02 0.142E+02 0.277E+02 -.470E+02 -.141E+02 -.296E+02 0.244E+01 -.112E+00 0.200E+01 -.128E-04 -.513E-04 0.740E-04
-.332E+02 0.258E+02 0.348E+02 0.347E+02 -.274E+02 -.373E+02 -.152E+01 0.154E+01 0.238E+01 0.533E-04 -.583E-04 0.140E-04
-.434E+02 0.163E+01 -.302E+02 0.453E+02 -.113E+01 0.327E+02 -.190E+01 -.460E+00 -.247E+01 0.593E-04 -.331E-04 0.103E-04
0.484E+02 0.849E+00 -.202E+02 -.515E+02 -.129E+01 0.207E+02 0.311E+01 0.406E+00 -.468E+00 0.959E-06 0.346E-04 0.128E-04
-.116E+02 -.160E+02 -.467E+02 0.131E+02 0.168E+02 0.493E+02 -.154E+01 -.880E+00 -.260E+01 -.407E-04 0.622E-04 0.180E-04
0.276E+02 -.262E+02 0.236E+02 -.305E+02 0.271E+02 -.241E+02 0.298E+01 -.905E+00 0.473E+00 0.694E-04 0.694E-04 0.367E-04
-.250E+02 -.248E+02 0.307E+02 0.268E+02 0.260E+02 -.329E+02 -.182E+01 -.118E+01 0.223E+01 -.350E-04 0.630E-04 0.337E-04
-.245E+02 -.287E+02 -.245E+02 0.255E+02 0.297E+02 0.272E+02 -.962E+00 -.103E+01 -.268E+01 -.402E-04 0.537E-04 -.500E-04
-.463E+02 -.863E+02 -.165E+02 0.514E+02 0.926E+02 0.175E+02 -.510E+01 -.644E+01 -.977E+00 -.277E-03 -.252E-03 -.373E-04
-----------------------------------------------------------------------------------------------
-.125E+02 -.238E+02 -.325E+02 0.711E-14 -.284E-13 -.426E-13 0.125E+02 0.238E+02 0.324E+02 -.105E-02 0.101E-02 0.103E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67759 2.37717 4.78508 0.010461 0.010191 -0.006892
5.40255 4.75744 3.74512 0.005532 0.016136 -0.020424
3.31110 3.74411 6.65252 -0.074698 0.053163 0.034264
2.78904 6.33560 5.99699 -0.027724 0.089084 0.015863
3.29335 2.43104 5.66752 0.020952 -0.035072 -0.014129
5.93997 3.32124 4.31989 0.003787 0.011666 -0.017737
2.64596 5.16328 7.15400 -0.006600 0.019763 0.022060
5.32150 6.40155 3.77778 -0.082137 0.038692 -0.051914
3.25099 1.20552 6.51218 -0.006511 0.021294 -0.012452
2.13469 2.48831 4.73098 -0.003425 0.022601 0.040369
6.64092 2.60896 3.22391 0.002476 -0.034741 -0.026695
6.83732 3.54648 5.48768 0.007789 0.041936 0.020878
1.18766 4.96011 7.37551 0.051595 -0.036041 0.009603
3.37605 5.58534 8.38173 -0.030126 -0.036919 0.034148
3.91675 6.84386 3.54064 0.084032 -0.035959 -0.042032
6.19866 6.96446 2.71273 0.060686 -0.010826 -0.002712
5.77784 6.91187 5.10944 0.008439 0.014329 0.002333
3.39892 7.07884 6.13688 -0.024528 -0.149296 0.015470
-----------------------------------------------------------------------------------
total drift: 0.011990 -0.000279 -0.012169
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3761752240 eV
energy without entropy= -90.3929662875 energy(sigma->0) = -90.38177225
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.979 0.005 4.216
3 1.235 2.976 0.005 4.216
4 1.244 2.949 0.010 4.203
5 0.671 0.957 0.307 1.935
6 0.671 0.959 0.309 1.939
7 0.673 0.960 0.300 1.932
8 0.686 0.977 0.205 1.868
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
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 0.150 0.001 0.000 0.151
16 0.151 0.001 0.000 0.152
17 0.151 0.001 0.000 0.151
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.74 1.15 26.05
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 160.542
User time (sec): 159.662
System time (sec): 0.880
Elapsed time (sec): 160.713
Maximum memory used (kb): 884928.
Average memory used (kb): N/A
Minor page faults: 150024
Major page faults: 0
Voluntary context switches: 4146