iterations/neb0_image01_iter42_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 2024.09.29 22:25:45
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 0.241 0.472- 6 1.64 5 1.64
2 0.551 0.476 0.369- 6 1.64 8 1.64
3 0.334 0.380 0.658- 7 1.64 5 1.64
4 0.270 0.644 0.620- 18 0.97 7 1.65
5 0.328 0.249 0.559- 9 1.48 10 1.48 1 1.64 3 1.64
6 0.598 0.331 0.431- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.266 0.515 0.723- 13 1.48 14 1.49 3 1.64 4 1.65
8 0.530 0.639 0.374- 15 1.49 16 1.49 17 1.50 2 1.64
9 0.319 0.125 0.640- 5 1.48
10 0.214 0.260 0.465- 5 1.48
11 0.672 0.255 0.328- 6 1.48
12 0.683 0.353 0.551- 6 1.49
13 0.122 0.492 0.745- 7 1.48
14 0.341 0.541 0.849- 7 1.49
15 0.388 0.672 0.346- 8 1.49
16 0.617 0.704 0.271- 8 1.49
17 0.563 0.689 0.511- 8 1.50
18 0.345 0.706 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)
0.467568360 0.241163010 0.472368230
0.551048250 0.475706130 0.368738770
0.334015110 0.379866640 0.658370040
0.269810880 0.643827970 0.620414630
0.328365410 0.249173140 0.558893710
0.598172040 0.331377940 0.431171210
0.266408120 0.514714560 0.722918060
0.530416910 0.638570540 0.373649130
0.318886600 0.125269640 0.640012570
0.214244470 0.260236370 0.464566270
0.671814280 0.254666020 0.327836650
0.683492430 0.353044900 0.551322350
0.121702820 0.492341750 0.745410700
0.341311240 0.540725100 0.849129560
0.387880900 0.672325230 0.345577670
0.617218100 0.704166230 0.271168210
0.563009090 0.689388520 0.511052980
0.344721140 0.705954260 0.618457230
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)
0.46756836 0.24116301 0.47236823
0.55104825 0.47570613 0.36873877
0.33401511 0.37986664 0.65837004
0.26981088 0.64382797 0.62041463
0.32836541 0.24917314 0.55889371
0.59817204 0.33137794 0.43117121
0.26640812 0.51471456 0.72291806
0.53041691 0.63857054 0.37364913
0.31888660 0.12526964 0.64001257
0.21424447 0.26023637 0.46456627
0.67181428 0.25466602 0.32783665
0.68349243 0.35304490 0.55132235
0.12170282 0.49234175 0.74541070
0.34131124 0.54072510 0.84912956
0.38788090 0.67232523 0.34557767
0.61721810 0.70416623 0.27116821
0.56300909 0.68938852 0.51105298
0.34472114 0.70595426 0.61845723
position of ions in cartesian coordinates (Angst):
4.67568360 2.41163010 4.72368230
5.51048250 4.75706130 3.68738770
3.34015110 3.79866640 6.58370040
2.69810880 6.43827970 6.20414630
3.28365410 2.49173140 5.58893710
5.98172040 3.31377940 4.31171210
2.66408120 5.14714560 7.22918060
5.30416910 6.38570540 3.73649130
3.18886600 1.25269640 6.40012570
2.14244470 2.60236370 4.64566270
6.71814280 2.54666020 3.27836650
6.83492430 3.53044900 5.51322350
1.21702820 4.92341750 7.45410700
3.41311240 5.40725100 8.49129560
3.87880900 6.72325230 3.45577670
6.17218100 7.04166230 2.71168210
5.63009090 6.89388520 5.11052980
3.44721140 7.05954260 6.18457230
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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 1347
Maximum index for augmentation-charges 4063 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3668923E+03 (-0.1429987E+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 = 880.12958290
-Hartree energ DENC = -2674.17786931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89419777
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00428228
eigenvalues EBANDS = -271.67417907
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.89226799 eV
energy without entropy = 366.89655028 energy(sigma->0) = 366.89369542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3634056E+03 (-0.3499725E+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 = 880.12958290
-Hartree energ DENC = -2674.17786931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89419777
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00214918
eigenvalues EBANDS = -635.08620367
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.48667485 eV
energy without entropy = 3.48452568 energy(sigma->0) = 3.48595846
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.9907011E+02 (-0.9872641E+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 = 880.12958290
-Hartree energ DENC = -2674.17786931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89419777
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02172851
eigenvalues EBANDS = -734.17589799
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.58344013 eV
energy without entropy = -95.60516864 energy(sigma->0) = -95.59068297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.4616085E+01 (-0.4606171E+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 = 880.12958290
-Hartree energ DENC = -2674.17786931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89419777
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02920778
eigenvalues EBANDS = -738.79946248
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.19952535 eV
energy without entropy = -100.22873313 energy(sigma->0) = -100.20926128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9307885E-01 (-0.9302466E-01)
number of electron 50.0000107 magnetization
augmentation part 2.6735163 magnetization
Broyden mixing:
rms(total) = 0.22260E+01 rms(broyden)= 0.22250E+01
rms(prec ) = 0.27356E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.12958290
-Hartree energ DENC = -2674.17786931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89419777
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02872096
eigenvalues EBANDS = -738.89205450
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.29260420 eV
energy without entropy = -100.32132516 energy(sigma->0) = -100.30217785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8623484E+01 (-0.3099514E+01)
number of electron 50.0000090 magnetization
augmentation part 2.1116527 magnetization
Broyden mixing:
rms(total) = 0.11706E+01 rms(broyden)= 0.11702E+01
rms(prec ) = 0.13040E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1705
1.1705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.12958290
-Hartree energ DENC = -2777.12105826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.65206978
PAW double counting = 3111.54065296 -3049.95906678
entropy T*S EENTRO = 0.01984041
eigenvalues EBANDS = -632.56629249
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.66912029 eV
energy without entropy = -91.68896070 energy(sigma->0) = -91.67573376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8202852E+00 (-0.1837702E+00)
number of electron 50.0000088 magnetization
augmentation part 2.0243622 magnetization
Broyden mixing:
rms(total) = 0.48349E+00 rms(broyden)= 0.48342E+00
rms(prec ) = 0.58982E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2638
1.1397 1.3879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.12958290
-Hartree energ DENC = -2803.39490031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.74775912
PAW double counting = 4747.59807566 -4686.13225621
entropy T*S EENTRO = 0.01865569
eigenvalues EBANDS = -607.45090310
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.84883505 eV
energy without entropy = -90.86749074 energy(sigma->0) = -90.85505362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3814456E+00 (-0.5610156E-01)
number of electron 50.0000089 magnetization
augmentation part 2.0474777 magnetization
Broyden mixing:
rms(total) = 0.16775E+00 rms(broyden)= 0.16774E+00
rms(prec ) = 0.22843E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4700
2.2073 1.1013 1.1013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.12958290
-Hartree energ DENC = -2818.39653360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.98658774
PAW double counting = 5465.90799463 -5404.44555709
entropy T*S EENTRO = 0.01800587
eigenvalues EBANDS = -593.30262110
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.46738946 eV
energy without entropy = -90.48539533 energy(sigma->0) = -90.47339141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8551020E-01 (-0.1373722E-01)
number of electron 50.0000088 magnetization
augmentation part 2.0508693 magnetization
Broyden mixing:
rms(total) = 0.42951E-01 rms(broyden)= 0.42928E-01
rms(prec ) = 0.85398E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5134
2.3638 1.1098 1.1098 1.4703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.12958290
-Hartree energ DENC = -2834.46244726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.01929199
PAW double counting = 5777.40508491 -5715.99877048
entropy T*S EENTRO = 0.01787540
eigenvalues EBANDS = -578.12764790
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38187926 eV
energy without entropy = -90.39975465 energy(sigma->0) = -90.38783772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.5746964E-02 (-0.4464219E-02)
number of electron 50.0000088 magnetization
augmentation part 2.0400143 magnetization
Broyden mixing:
rms(total) = 0.31441E-01 rms(broyden)= 0.31428E-01
rms(prec ) = 0.53977E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5404
2.2830 2.2830 0.9057 1.1150 1.1150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.12958290
-Hartree energ DENC = -2843.09548623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38004175
PAW double counting = 5812.33647086 -5750.94440735
entropy T*S EENTRO = 0.01763482
eigenvalues EBANDS = -569.83512023
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37613229 eV
energy without entropy = -90.39376711 energy(sigma->0) = -90.38201057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.3798539E-02 (-0.6630256E-03)
number of electron 50.0000088 magnetization
augmentation part 2.0419391 magnetization
Broyden mixing:
rms(total) = 0.14604E-01 rms(broyden)= 0.14602E-01
rms(prec ) = 0.32925E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5435
2.6756 1.9783 1.0839 1.0839 1.2198 1.2198
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.12958290
-Hartree energ DENC = -2844.33332578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34278827
PAW double counting = 5761.93858902 -5700.51489964
entropy T*S EENTRO = 0.01750238
eigenvalues EBANDS = -568.59531918
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37993083 eV
energy without entropy = -90.39743321 energy(sigma->0) = -90.38576496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 618
total energy-change (2. order) :-0.3438390E-02 (-0.6636650E-03)
number of electron 50.0000088 magnetization
augmentation part 2.0463129 magnetization
Broyden mixing:
rms(total) = 0.12336E-01 rms(broyden)= 0.12326E-01
rms(prec ) = 0.22743E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5229
2.6913 2.5541 0.9517 1.1296 1.1296 1.1019 1.1019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.12958290
-Hartree energ DENC = -2846.66846512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40906201
PAW double counting = 5758.66967421 -5697.23262867
entropy T*S EENTRO = 0.01742998
eigenvalues EBANDS = -566.34317574
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38336922 eV
energy without entropy = -90.40079921 energy(sigma->0) = -90.38917922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 797
total energy-change (2. order) :-0.2808529E-02 (-0.1162184E-03)
number of electron 50.0000088 magnetization
augmentation part 2.0456588 magnetization
Broyden mixing:
rms(total) = 0.76531E-02 rms(broyden)= 0.76525E-02
rms(prec ) = 0.14691E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6682
3.4725 2.4971 2.0601 0.9279 1.0892 1.0892 1.1048 1.1048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.12958290
-Hartree energ DENC = -2847.57678343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39536231
PAW double counting = 5739.23405316 -5677.79360547
entropy T*S EENTRO = 0.01741835
eigenvalues EBANDS = -565.42735676
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38617775 eV
energy without entropy = -90.40359610 energy(sigma->0) = -90.39198387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.2949772E-02 (-0.1576309E-03)
number of electron 50.0000088 magnetization
augmentation part 2.0439511 magnetization
Broyden mixing:
rms(total) = 0.58753E-02 rms(broyden)= 0.58714E-02
rms(prec ) = 0.93372E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7221
4.3774 2.5417 2.3189 1.1445 1.1445 1.0614 0.9019 1.0043 1.0043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.12958290
-Hartree energ DENC = -2849.03936219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43162797
PAW double counting = 5750.79643343 -5689.35725039
entropy T*S EENTRO = 0.01737330
eigenvalues EBANDS = -564.00268373
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38912752 eV
energy without entropy = -90.40650082 energy(sigma->0) = -90.39491862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.2221626E-02 (-0.4329583E-04)
number of electron 50.0000088 magnetization
augmentation part 2.0429744 magnetization
Broyden mixing:
rms(total) = 0.42068E-02 rms(broyden)= 0.42053E-02
rms(prec ) = 0.62372E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7518
5.0921 2.6691 2.3102 1.0611 1.0611 1.3516 1.0850 1.0850 0.9016 0.9016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.12958290
-Hartree energ DENC = -2849.51272271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44216864
PAW double counting = 5754.42016344 -5692.98364052
entropy T*S EENTRO = 0.01733729
eigenvalues EBANDS = -563.53938938
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39134915 eV
energy without entropy = -90.40868644 energy(sigma->0) = -90.39712824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1149286E-02 (-0.5615179E-04)
number of electron 50.0000088 magnetization
augmentation part 2.0445625 magnetization
Broyden mixing:
rms(total) = 0.32995E-02 rms(broyden)= 0.32962E-02
rms(prec ) = 0.46971E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8256
5.6681 2.9133 2.6233 1.6840 0.9913 0.9913 1.1336 1.1336 1.0400 1.0400
0.8625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.12958290
-Hartree energ DENC = -2849.48235067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43166825
PAW double counting = 5750.02599996 -5688.58573244
entropy T*S EENTRO = 0.01731900
eigenvalues EBANDS = -563.56413663
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39249843 eV
energy without entropy = -90.40981743 energy(sigma->0) = -90.39827143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 743
total energy-change (2. order) :-0.9151978E-03 (-0.1681144E-04)
number of electron 50.0000088 magnetization
augmentation part 2.0447458 magnetization
Broyden mixing:
rms(total) = 0.20188E-02 rms(broyden)= 0.20182E-02
rms(prec ) = 0.26424E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8160
6.3041 2.9776 2.4826 2.0130 0.9807 0.9807 1.1214 1.1214 1.0054 1.0054
0.9549 0.8447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.12958290
-Hartree energ DENC = -2849.55915771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43087866
PAW double counting = 5751.40304105 -5689.96276777
entropy T*S EENTRO = 0.01731935
eigenvalues EBANDS = -563.48746130
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39341363 eV
energy without entropy = -90.41073299 energy(sigma->0) = -90.39918675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1789938E-03 (-0.4304700E-05)
number of electron 50.0000088 magnetization
augmentation part 2.0447180 magnetization
Broyden mixing:
rms(total) = 0.13317E-02 rms(broyden)= 0.13313E-02
rms(prec ) = 0.17879E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9009
6.7024 3.4806 2.4501 2.3721 1.5420 0.9792 0.9792 1.1368 1.1368 1.0714
1.0714 0.8948 0.8948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.12958290
-Hartree energ DENC = -2849.50606422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42738250
PAW double counting = 5750.70029248 -5689.25957980
entropy T*S EENTRO = 0.01731658
eigenvalues EBANDS = -563.53767426
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39359263 eV
energy without entropy = -90.41090920 energy(sigma->0) = -90.39936482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 627
total energy-change (2. order) :-0.2592718E-03 (-0.5439049E-05)
number of electron 50.0000088 magnetization
augmentation part 2.0442702 magnetization
Broyden mixing:
rms(total) = 0.46672E-03 rms(broyden)= 0.46559E-03
rms(prec ) = 0.67271E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9188
7.3127 3.9565 2.6330 2.3174 1.6305 0.9690 0.9690 1.0995 1.0995 1.0738
1.0738 0.9876 0.8705 0.8705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.12958290
-Hartree energ DENC = -2849.52540800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42863551
PAW double counting = 5752.75261656 -5691.31241385
entropy T*S EENTRO = 0.01730922
eigenvalues EBANDS = -563.51932544
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39385190 eV
energy without entropy = -90.41116112 energy(sigma->0) = -90.39962164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.4675850E-04 (-0.4016787E-06)
number of electron 50.0000088 magnetization
augmentation part 2.0442547 magnetization
Broyden mixing:
rms(total) = 0.44545E-03 rms(broyden)= 0.44538E-03
rms(prec ) = 0.58388E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9352
7.4878 4.1646 2.6646 2.1139 2.1139 0.9917 0.9917 1.1655 1.1655 1.1951
1.1951 0.9863 0.9863 0.9378 0.8687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.12958290
-Hartree energ DENC = -2849.51283922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42814458
PAW double counting = 5752.62066614 -5691.18050627
entropy T*S EENTRO = 0.01730923
eigenvalues EBANDS = -563.53140721
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39389866 eV
energy without entropy = -90.41120789 energy(sigma->0) = -90.39966840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 419
total energy-change (2. order) :-0.4303000E-04 (-0.5574350E-06)
number of electron 50.0000088 magnetization
augmentation part 2.0442901 magnetization
Broyden mixing:
rms(total) = 0.24043E-03 rms(broyden)= 0.24032E-03
rms(prec ) = 0.30708E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9704
7.7015 4.6080 2.6521 2.6521 1.9163 1.7180 0.9820 0.9820 1.1548 1.1548
1.1517 1.1517 0.9545 0.9545 0.8960 0.8960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.12958290
-Hartree energ DENC = -2849.50611338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42808682
PAW double counting = 5752.12927538 -5690.68920893
entropy T*S EENTRO = 0.01731005
eigenvalues EBANDS = -563.53802571
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39394169 eV
energy without entropy = -90.41125173 energy(sigma->0) = -90.39971170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.1685935E-04 (-0.3428975E-06)
number of electron 50.0000088 magnetization
augmentation part 2.0443508 magnetization
Broyden mixing:
rms(total) = 0.17405E-03 rms(broyden)= 0.17392E-03
rms(prec ) = 0.22052E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9511
7.8001 4.8289 2.7792 2.7792 2.0928 1.7755 0.9937 0.9937 1.1451 1.1451
1.1217 1.1217 0.9719 0.9719 0.9056 0.9056 0.8370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.12958290
-Hartree energ DENC = -2849.49572363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42752348
PAW double counting = 5751.61230656 -5690.17216018
entropy T*S EENTRO = 0.01730696
eigenvalues EBANDS = -563.54794582
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39395855 eV
energy without entropy = -90.41126550 energy(sigma->0) = -90.39972753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.2816460E-05 (-0.8031298E-07)
number of electron 50.0000088 magnetization
augmentation part 2.0443508 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.12958290
-Hartree energ DENC = -2849.49673669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42759517
PAW double counting = 5751.64915843 -5690.20901879
entropy T*S EENTRO = 0.01730589
eigenvalues EBANDS = -563.54699947
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39396136 eV
energy without entropy = -90.41126725 energy(sigma->0) = -90.39972999
--------------------------------------------------------------------------------------------------------
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 -79.6625 2 -79.7184 3 -79.6921 4 -79.6422 5 -93.1234
6 -93.0905 7 -92.9619 8 -92.8201 9 -39.7064 10 -39.6795
11 -39.6230 12 -39.6106 13 -39.5574 14 -39.6045 15 -39.6499
16 -39.7559 17 -39.8318 18 -43.9198
E-fermi : -5.7870 XC(G=0): -2.6507 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2207 2.00000
2 -24.0108 2.00000
3 -23.6791 2.00000
4 -23.3540 2.00000
5 -14.0890 2.00000
6 -13.4713 2.00000
7 -12.6366 2.00000
8 -11.6016 2.00000
9 -10.5459 2.00000
10 -9.8009 2.00000
11 -9.4578 2.00000
12 -9.3163 2.00000
13 -8.9905 2.00000
14 -8.5943 2.00000
15 -8.4756 2.00000
16 -8.1989 2.00000
17 -7.9052 2.00000
18 -7.6761 2.00000
19 -7.1013 2.00000
20 -6.9210 2.00000
21 -6.7270 2.00000
22 -6.5331 2.00000
23 -6.3300 2.00084
24 -6.1776 2.01856
25 -5.9477 1.98173
26 -0.0054 0.00000
27 0.0259 0.00000
28 0.5563 0.00000
29 0.6481 0.00000
30 0.7207 0.00000
31 1.1466 0.00000
32 1.3811 0.00000
33 1.5406 0.00000
34 1.6429 0.00000
35 1.7207 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2212 2.00000
2 -24.0115 2.00000
3 -23.6795 2.00000
4 -23.3545 2.00000
5 -14.0893 2.00000
6 -13.4715 2.00000
7 -12.6371 2.00000
8 -11.6021 2.00000
9 -10.5455 2.00000
10 -9.8007 2.00000
11 -9.4600 2.00000
12 -9.3169 2.00000
13 -8.9905 2.00000
14 -8.5948 2.00000
15 -8.4753 2.00000
16 -8.1990 2.00000
17 -7.9064 2.00000
18 -7.6765 2.00000
19 -7.1038 2.00000
20 -6.9224 2.00000
21 -6.7278 2.00000
22 -6.5343 2.00000
23 -6.3318 2.00080
24 -6.1732 2.01986
25 -5.9520 1.99223
26 0.0146 0.00000
27 0.1431 0.00000
28 0.5685 0.00000
29 0.6688 0.00000
30 0.7633 0.00000
31 0.9640 0.00000
32 1.2989 0.00000
33 1.4493 0.00000
34 1.6781 0.00000
35 1.7033 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2212 2.00000
2 -24.0114 2.00000
3 -23.6795 2.00000
4 -23.3545 2.00000
5 -14.0887 2.00000
6 -13.4712 2.00000
7 -12.6388 2.00000
8 -11.6023 2.00000
9 -10.5431 2.00000
10 -9.8011 2.00000
11 -9.4581 2.00000
12 -9.3189 2.00000
13 -8.9901 2.00000
14 -8.5937 2.00000
15 -8.4803 2.00000
16 -8.2005 2.00000
17 -7.9083 2.00000
18 -7.6758 2.00000
19 -7.1003 2.00000
20 -6.9227 2.00000
21 -6.7238 2.00000
22 -6.5381 2.00000
23 -6.3277 2.00089
24 -6.1782 2.01839
25 -5.9423 1.96760
26 -0.0219 0.00000
27 0.0625 0.00000
28 0.5057 0.00000
29 0.6670 0.00000
30 0.9477 0.00000
31 0.9850 0.00000
32 1.1441 0.00000
33 1.5046 0.00000
34 1.5790 0.00000
35 1.7258 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2213 2.00000
2 -24.0113 2.00000
3 -23.6795 2.00000
4 -23.3544 2.00000
5 -14.0894 2.00000
6 -13.4713 2.00000
7 -12.6371 2.00000
8 -11.6024 2.00000
9 -10.5457 2.00000
10 -9.8015 2.00000
11 -9.4592 2.00000
12 -9.3168 2.00000
13 -8.9902 2.00000
14 -8.5936 2.00000
15 -8.4760 2.00000
16 -8.2001 2.00000
17 -7.9061 2.00000
18 -7.6768 2.00000
19 -7.1033 2.00000
20 -6.9197 2.00000
21 -6.7269 2.00000
22 -6.5341 2.00000
23 -6.3320 2.00080
24 -6.1786 2.01829
25 -5.9488 1.98467
26 0.0200 0.00000
27 0.1511 0.00000
28 0.4720 0.00000
29 0.7023 0.00000
30 0.7691 0.00000
31 1.0055 0.00000
32 1.2633 0.00000
33 1.4206 0.00000
34 1.6391 0.00000
35 1.7337 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2213 2.00000
2 -24.0114 2.00000
3 -23.6795 2.00000
4 -23.3544 2.00000
5 -14.0887 2.00000
6 -13.4712 2.00000
7 -12.6389 2.00000
8 -11.6021 2.00000
9 -10.5423 2.00000
10 -9.8005 2.00000
11 -9.4598 2.00000
12 -9.3192 2.00000
13 -8.9895 2.00000
14 -8.5935 2.00000
15 -8.4796 2.00000
16 -8.1999 2.00000
17 -7.9089 2.00000
18 -7.6756 2.00000
19 -7.1022 2.00000
20 -6.9234 2.00000
21 -6.7238 2.00000
22 -6.5386 2.00000
23 -6.3288 2.00087
24 -6.1728 2.01998
25 -5.9460 1.97742
26 0.0001 0.00000
27 0.1386 0.00000
28 0.5864 0.00000
29 0.7083 0.00000
30 0.8475 0.00000
31 1.0486 0.00000
32 1.2068 0.00000
33 1.2998 0.00000
34 1.5618 0.00000
35 1.5972 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2211 2.00000
2 -24.0113 2.00000
3 -23.6795 2.00000
4 -23.3546 2.00000
5 -14.0888 2.00000
6 -13.4710 2.00000
7 -12.6390 2.00000
8 -11.6025 2.00000
9 -10.5426 2.00000
10 -9.8014 2.00000
11 -9.4590 2.00000
12 -9.3191 2.00000
13 -8.9892 2.00000
14 -8.5924 2.00000
15 -8.4804 2.00000
16 -8.2011 2.00000
17 -7.9087 2.00000
18 -7.6761 2.00000
19 -7.1014 2.00000
20 -6.9208 2.00000
21 -6.7230 2.00000
22 -6.5385 2.00000
23 -6.3290 2.00086
24 -6.1782 2.01839
25 -5.9422 1.96723
26 0.0463 0.00000
27 0.1121 0.00000
28 0.4930 0.00000
29 0.7071 0.00000
30 0.8329 0.00000
31 1.0330 0.00000
32 1.1397 0.00000
33 1.4150 0.00000
34 1.4899 0.00000
35 1.7288 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2211 2.00000
2 -24.0114 2.00000
3 -23.6794 2.00000
4 -23.3545 2.00000
5 -14.0893 2.00000
6 -13.4713 2.00000
7 -12.6372 2.00000
8 -11.6022 2.00000
9 -10.5449 2.00000
10 -9.8010 2.00000
11 -9.4608 2.00000
12 -9.3171 2.00000
13 -8.9897 2.00000
14 -8.5935 2.00000
15 -8.4754 2.00000
16 -8.1995 2.00000
17 -7.9068 2.00000
18 -7.6767 2.00000
19 -7.1051 2.00000
20 -6.9204 2.00000
21 -6.7266 2.00000
22 -6.5349 2.00000
23 -6.3331 2.00078
24 -6.1731 2.01988
25 -5.9522 1.99275
26 0.0287 0.00000
27 0.2419 0.00000
28 0.6092 0.00000
29 0.6693 0.00000
30 0.8360 0.00000
31 0.9736 0.00000
32 1.2043 0.00000
33 1.3077 0.00000
34 1.4614 0.00000
35 1.5814 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2208 2.00000
2 -24.0110 2.00000
3 -23.6791 2.00000
4 -23.3541 2.00000
5 -14.0886 2.00000
6 -13.4708 2.00000
7 -12.6387 2.00000
8 -11.6020 2.00000
9 -10.5416 2.00000
10 -9.8005 2.00000
11 -9.4604 2.00000
12 -9.3190 2.00000
13 -8.9883 2.00000
14 -8.5918 2.00000
15 -8.4792 2.00000
16 -8.2002 2.00000
17 -7.9089 2.00000
18 -7.6753 2.00000
19 -7.1027 2.00000
20 -6.9209 2.00000
21 -6.7223 2.00000
22 -6.5388 2.00000
23 -6.3296 2.00085
24 -6.1723 2.02013
25 -5.9455 1.97618
26 0.0527 0.00000
27 0.1876 0.00000
28 0.5824 0.00000
29 0.6423 0.00000
30 0.9475 0.00000
31 1.1204 0.00000
32 1.1753 0.00000
33 1.3129 0.00000
34 1.5126 0.00000
35 1.5558 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
13.674 -16.754 -0.047 -0.022 0.004 0.059 0.027 -0.005
-16.754 20.558 0.059 0.028 -0.005 -0.075 -0.035 0.007
-0.047 0.059 -10.245 0.011 -0.037 12.654 -0.014 0.049
-0.022 0.028 0.011 -10.245 0.060 -0.014 12.654 -0.080
0.004 -0.005 -0.037 0.060 -10.341 0.049 -0.080 12.782
0.059 -0.075 12.654 -0.014 0.049 -15.550 0.019 -0.066
0.027 -0.035 -0.014 12.654 -0.080 0.019 -15.550 0.107
-0.005 0.007 0.049 -0.080 12.782 -0.066 0.107 -15.722
total augmentation occupancy for first ion, spin component: 1
3.013 0.574 0.163 0.075 -0.014 0.066 0.030 -0.006
0.574 0.141 0.151 0.071 -0.014 0.030 0.014 -0.002
0.163 0.151 2.274 -0.020 0.072 0.283 -0.014 0.050
0.075 0.071 -0.020 2.288 -0.120 -0.014 0.285 -0.082
-0.014 -0.014 0.072 -0.120 2.465 0.050 -0.082 0.414
0.066 0.030 0.283 -0.014 0.050 0.040 -0.004 0.014
0.030 0.014 -0.014 0.285 -0.082 -0.004 0.041 -0.023
-0.006 -0.002 0.050 -0.082 0.414 0.014 -0.023 0.077
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -6.38459 1007.20480 -120.69269 -60.23630 -29.74422 -579.62490
Hartree 733.96104 1416.76199 698.78929 -61.39348 -13.90575 -424.37100
E(xc) -204.24511 -203.47814 -204.50550 0.08919 -0.00970 -0.28468
Local -1306.75312 -2973.60882 -1175.15716 130.44520 41.98153 993.28927
n-local 17.14584 16.56651 15.82746 0.16779 -0.74864 -0.12384
augment 7.17946 6.30114 8.32882 -0.64787 0.18259 0.35683
Kinetic 748.97768 719.59328 767.06253 -8.21859 2.39032 10.35619
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5857480 -3.1261797 -2.8141922 0.2059398 0.1461165 -0.4021192
in kB -4.1428269 -5.0086943 -4.5088350 0.3299521 0.2341046 -0.6442663
external PRESSURE = -4.5534520 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
-----------------------------------------------------------------------------------------------
-.315E+02 0.186E+03 0.638E+02 0.332E+02 -.206E+03 -.727E+02 -.179E+01 0.190E+02 0.894E+01 -.242E-04 -.326E-03 0.303E-03
-.597E+02 -.435E+02 0.134E+03 0.544E+02 0.390E+02 -.147E+03 0.532E+01 0.430E+01 0.135E+02 0.363E-03 0.233E-03 0.223E-03
0.124E+02 0.479E+02 -.126E+03 0.196E+01 -.488E+02 0.133E+03 -.143E+02 0.685E+00 -.735E+01 -.452E-03 -.268E-03 0.136E-03
0.109E+03 -.152E+03 0.241E+02 -.140E+03 0.153E+03 -.435E+02 0.314E+02 -.540E-01 0.194E+02 -.365E-03 0.587E-03 0.237E-03
0.119E+03 0.131E+03 -.247E+01 -.122E+03 -.134E+03 0.191E+01 0.268E+01 0.226E+01 0.586E+00 -.411E-03 -.573E-03 0.467E-04
-.163E+03 0.616E+02 0.194E+02 0.167E+03 -.631E+02 -.186E+02 -.358E+01 0.153E+01 -.802E+00 0.567E-03 -.581E-03 0.301E-03
0.768E+02 -.263E+02 -.148E+03 -.787E+02 0.275E+02 0.151E+03 0.185E+01 -.107E+01 -.297E+01 -.332E-03 0.736E-03 0.129E-03
-.226E+02 -.145E+03 0.456E+02 0.215E+02 0.148E+03 -.456E+02 0.917E+00 -.326E+01 -.441E-01 -.111E-03 0.989E-03 0.687E-04
0.123E+02 0.428E+02 -.249E+02 -.125E+02 -.455E+02 0.267E+02 0.202E+00 0.267E+01 -.174E+01 -.524E-04 -.753E-04 0.221E-04
0.445E+02 0.123E+02 0.286E+02 -.470E+02 -.121E+02 -.307E+02 0.244E+01 -.229E+00 0.204E+01 -.384E-04 -.552E-04 0.543E-04
-.340E+02 0.271E+02 0.326E+02 0.356E+02 -.288E+02 -.349E+02 -.160E+01 0.168E+01 0.223E+01 0.580E-04 -.842E-04 -.342E-05
-.422E+02 0.194E+01 -.315E+02 0.440E+02 -.143E+01 0.341E+02 -.181E+01 -.434E+00 -.254E+01 0.697E-04 -.392E-04 0.515E-04
0.483E+02 0.294E+01 -.208E+02 -.515E+02 -.347E+01 0.213E+02 0.315E+01 0.445E+00 -.484E+00 -.252E-04 0.237E-04 0.289E-04
-.125E+02 -.113E+02 -.468E+02 0.141E+02 0.118E+02 0.494E+02 -.157E+01 -.519E+00 -.267E+01 -.156E-04 0.528E-04 0.532E-04
0.298E+02 -.235E+02 0.230E+02 -.328E+02 0.242E+02 -.236E+02 0.301E+01 -.700E+00 0.570E+00 0.259E-04 0.105E-03 0.166E-04
-.239E+02 -.264E+02 0.292E+02 0.257E+02 0.277E+02 -.313E+02 -.178E+01 -.137E+01 0.214E+01 -.249E-04 0.929E-04 -.245E-05
-.213E+02 -.290E+02 -.245E+02 0.221E+02 0.300E+02 0.272E+02 -.691E+00 -.101E+01 -.274E+01 -.342E-04 0.940E-04 0.565E-05
-.583E+02 -.759E+02 -.341E+01 0.644E+02 0.811E+02 0.311E+01 -.619E+01 -.539E+01 0.336E+00 -.249E-03 -.109E-03 0.390E-04
-----------------------------------------------------------------------------------------------
-.176E+02 -.186E+02 -.284E+02 0.711E-13 -.995E-13 -.266E-14 0.176E+02 0.186E+02 0.284E+02 -.105E-02 0.805E-03 0.171E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67568 2.41163 4.72368 -0.036162 -0.047371 -0.000081
5.51048 4.75706 3.68739 0.098855 -0.145852 -0.025542
3.34015 3.79867 6.58370 0.011847 -0.167948 -0.088086
2.69811 6.43828 6.20415 0.129213 0.209291 -0.022990
3.28365 2.49173 5.58894 0.044453 0.080228 0.023432
5.98172 3.31378 4.31171 0.076996 0.060386 -0.040316
2.66408 5.14715 7.22918 -0.090083 0.090370 0.141699
5.30417 6.38571 3.73649 -0.121271 0.090910 -0.002826
3.18887 1.25270 6.40013 -0.004074 -0.030282 0.066866
2.14244 2.60236 4.64566 -0.082015 0.031923 -0.035195
6.71814 2.54666 3.27837 -0.006114 0.032609 -0.082005
6.83492 3.53045 5.51322 -0.018106 0.079838 0.032845
1.21703 4.92342 7.45411 -0.068842 -0.086727 0.036887
3.41311 5.40725 8.49130 -0.002121 0.069247 -0.036409
3.87881 6.72325 3.45578 0.036862 -0.036732 -0.047754
6.17218 7.04166 2.71168 0.028826 -0.046058 0.102185
5.63009 6.89389 5.11053 0.070224 0.036726 -0.058449
3.44721 7.05954 6.18457 -0.068487 -0.220557 0.035738
-----------------------------------------------------------------------------------
total drift: 0.000930 -0.007922 0.012892
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3939613618 eV
energy without entropy= -90.4112672546 energy(sigma->0) = -90.39972999
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.974 0.005 4.217
2 1.231 2.980 0.004 4.216
3 1.235 2.978 0.005 4.217
4 1.244 2.948 0.010 4.202
5 0.672 0.960 0.307 1.939
6 0.671 0.959 0.309 1.938
7 0.673 0.965 0.305 1.943
8 0.686 0.976 0.206 1.868
9 0.153 0.001 0.000 0.153
10 0.153 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.154
14 0.152 0.001 0.000 0.153
15 0.150 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 0.152 0.006 0.000 0.158
--------------------------------------------------
tot 9.17 15.75 1.15 26.07
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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): 163.730
User time (sec): 162.878
System time (sec): 0.852
Elapsed time (sec): 164.118
Maximum memory used (kb): 888576.
Average memory used (kb): N/A
Minor page faults: 161806
Major page faults: 0
Voluntary context switches: 5482