iterations/neb0_image02_iter285_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 09:48:28
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 0.455 0.268 0.484- 6 1.63 5 1.64
2 0.539 0.494 0.366- 6 1.64 8 1.65
3 0.311 0.359 0.696- 7 1.64 5 1.65
4 0.253 0.613 0.610- 18 0.97 7 1.66
5 0.325 0.241 0.581- 10 1.49 9 1.49 1 1.64 3 1.65
6 0.584 0.349 0.428- 11 1.48 12 1.49 1 1.63 2 1.64
7 0.240 0.503 0.734- 14 1.49 13 1.49 3 1.64 4 1.66
8 0.565 0.656 0.357- 15 1.49 16 1.49 17 1.49 2 1.65
9 0.348 0.112 0.651- 5 1.49
10 0.203 0.238 0.496- 5 1.49
11 0.644 0.268 0.319- 6 1.48
12 0.682 0.373 0.539- 6 1.49
13 0.094 0.483 0.755- 7 1.49
14 0.311 0.552 0.855- 7 1.49
15 0.438 0.720 0.316- 8 1.49
16 0.673 0.687 0.258- 8 1.49
17 0.605 0.708 0.492- 8 1.49
18 0.341 0.649 0.594- 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)
0.454622980 0.268488290 0.484473960
0.538581390 0.493732220 0.365555480
0.311352810 0.359380680 0.696040410
0.252715300 0.612768720 0.610298220
0.324896340 0.241288280 0.581470670
0.584462730 0.348875290 0.427961230
0.240319570 0.502663110 0.733944180
0.565419940 0.655904080 0.357267920
0.347508150 0.111609260 0.651028680
0.203463170 0.238220420 0.495596730
0.643582910 0.267936430 0.318605620
0.681521010 0.372745510 0.538633910
0.094489380 0.483253840 0.755373830
0.311026010 0.552270180 0.854866820
0.437692070 0.720062780 0.316083180
0.672609890 0.686717150 0.257852970
0.604573450 0.707778810 0.491888350
0.341249380 0.648823190 0.594115510
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)
0.45462298 0.26848829 0.48447396
0.53858139 0.49373222 0.36555548
0.31135281 0.35938068 0.69604041
0.25271530 0.61276872 0.61029822
0.32489634 0.24128828 0.58147067
0.58446273 0.34887529 0.42796123
0.24031957 0.50266311 0.73394418
0.56541994 0.65590408 0.35726792
0.34750815 0.11160926 0.65102868
0.20346317 0.23822042 0.49559673
0.64358291 0.26793643 0.31860562
0.68152101 0.37274551 0.53863391
0.09448938 0.48325384 0.75537383
0.31102601 0.55227018 0.85486682
0.43769207 0.72006278 0.31608318
0.67260989 0.68671715 0.25785297
0.60457345 0.70777881 0.49188835
0.34124938 0.64882319 0.59411551
position of ions in cartesian coordinates (Angst):
4.54622980 2.68488290 4.84473960
5.38581390 4.93732220 3.65555480
3.11352810 3.59380680 6.96040410
2.52715300 6.12768720 6.10298220
3.24896340 2.41288280 5.81470670
5.84462730 3.48875290 4.27961230
2.40319570 5.02663110 7.33944180
5.65419940 6.55904080 3.57267920
3.47508150 1.11609260 6.51028680
2.03463170 2.38220420 4.95596730
6.43582910 2.67936430 3.18605620
6.81521010 3.72745510 5.38633910
0.94489380 4.83253840 7.55373830
3.11026010 5.52270180 8.54866820
4.37692070 7.20062780 3.16083180
6.72609890 6.86717150 2.57852970
6.04573450 7.07778810 4.91888350
3.41249380 6.48823190 5.94115510
--------------------------------------------------------------------------------------------------------
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 1345
Maximum index for augmentation-charges 4067 (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) : 0.3655307E+03 (-0.1429700E+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 = 826.52788772
-Hartree energ DENC = -2621.29302459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79448341
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01153991
eigenvalues EBANDS = -272.21188526
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.53073936 eV
energy without entropy = 365.54227927 energy(sigma->0) = 365.53458600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3640158E+03 (-0.3522809E+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 = 826.52788772
-Hartree energ DENC = -2621.29302459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79448341
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00148353
eigenvalues EBANDS = -636.24068046
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.51496761 eV
energy without entropy = 1.51348408 energy(sigma->0) = 1.51447310
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.9712538E+02 (-0.9679129E+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 = 826.52788772
-Hartree energ DENC = -2621.29302459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79448341
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02287470
eigenvalues EBANDS = -733.38744920
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.61040996 eV
energy without entropy = -95.63328467 energy(sigma->0) = -95.61803486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4638584E+01 (-0.4627716E+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 = 826.52788772
-Hartree energ DENC = -2621.29302459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79448341
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02903592
eigenvalues EBANDS = -738.03219475
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.24899430 eV
energy without entropy = -100.27803022 energy(sigma->0) = -100.25867294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.9192520E-01 (-0.9189005E-01)
number of electron 49.9999952 magnetization
augmentation part 2.6705131 magnetization
Broyden mixing:
rms(total) = 0.22212E+01 rms(broyden)= 0.22202E+01
rms(prec ) = 0.27333E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 826.52788772
-Hartree energ DENC = -2621.29302459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79448341
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02869543
eigenvalues EBANDS = -738.12377947
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.34091950 eV
energy without entropy = -100.36961493 energy(sigma->0) = -100.35048465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8672811E+01 (-0.3091497E+01)
number of electron 49.9999960 magnetization
augmentation part 2.1081824 magnetization
Broyden mixing:
rms(total) = 0.11700E+01 rms(broyden)= 0.11696E+01
rms(prec ) = 0.13029E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1670
1.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 826.52788772
-Hartree energ DENC = -2724.49520265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.58229217
PAW double counting = 3102.96585792 -3041.37806293
entropy T*S EENTRO = 0.03123960
eigenvalues EBANDS = -631.53727106
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.66810805 eV
energy without entropy = -91.69934765 energy(sigma->0) = -91.67852125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8206889E+00 (-0.1822380E+00)
number of electron 49.9999961 magnetization
augmentation part 2.0201197 magnetization
Broyden mixing:
rms(total) = 0.48481E+00 rms(broyden)= 0.48474E+00
rms(prec ) = 0.59021E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2605
1.1406 1.3803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 826.52788772
-Hartree energ DENC = -2750.86032166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.68929569
PAW double counting = 4730.65563021 -4669.17721535
entropy T*S EENTRO = 0.03189891
eigenvalues EBANDS = -606.34974582
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.84741911 eV
energy without entropy = -90.87931802 energy(sigma->0) = -90.85805208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3780711E+00 (-0.5460000E-01)
number of electron 49.9999960 magnetization
augmentation part 2.0419569 magnetization
Broyden mixing:
rms(total) = 0.17025E+00 rms(broyden)= 0.17023E+00
rms(prec ) = 0.22978E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4628
2.1825 1.1029 1.1029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 826.52788772
-Hartree energ DENC = -2765.71610701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.92728395
PAW double counting = 5442.69981932 -5381.22053604
entropy T*S EENTRO = 0.02759612
eigenvalues EBANDS = -592.35044329
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.46934804 eV
energy without entropy = -90.49694416 energy(sigma->0) = -90.47854675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8375131E-01 (-0.1286316E-01)
number of electron 49.9999960 magnetization
augmentation part 2.0462441 magnetization
Broyden mixing:
rms(total) = 0.43132E-01 rms(broyden)= 0.43108E-01
rms(prec ) = 0.83867E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4879
2.3593 1.1266 1.1266 1.3391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 826.52788772
-Hartree energ DENC = -2781.13754248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.93546875
PAW double counting = 5740.22883311 -5678.80073286
entropy T*S EENTRO = 0.02548908
eigenvalues EBANDS = -577.80015126
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38559673 eV
energy without entropy = -90.41108581 energy(sigma->0) = -90.39409309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) : 0.3985644E-02 (-0.4413789E-02)
number of electron 49.9999961 magnetization
augmentation part 2.0369852 magnetization
Broyden mixing:
rms(total) = 0.33060E-01 rms(broyden)= 0.33044E-01
rms(prec ) = 0.57023E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4558
2.0258 2.0258 0.9445 1.1415 1.1415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 826.52788772
-Hartree energ DENC = -2788.34937966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26077830
PAW double counting = 5779.29649386 -5717.88323233
entropy T*S EENTRO = 0.02477891
eigenvalues EBANDS = -570.89408908
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38161109 eV
energy without entropy = -90.40639000 energy(sigma->0) = -90.38987072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.4342278E-02 (-0.9717371E-03)
number of electron 49.9999961 magnetization
augmentation part 2.0422600 magnetization
Broyden mixing:
rms(total) = 0.12838E-01 rms(broyden)= 0.12825E-01
rms(prec ) = 0.34440E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5077
2.6436 2.0792 1.0630 1.0630 1.0986 1.0986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 826.52788772
-Hartree energ DENC = -2789.37067559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.21348895
PAW double counting = 5729.26772217 -5667.82128151
entropy T*S EENTRO = 0.02539568
eigenvalues EBANDS = -569.86364197
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38595336 eV
energy without entropy = -90.41134904 energy(sigma->0) = -90.39441859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.2036821E-02 (-0.5762876E-03)
number of electron 49.9999960 magnetization
augmentation part 2.0407538 magnetization
Broyden mixing:
rms(total) = 0.12099E-01 rms(broyden)= 0.12096E-01
rms(prec ) = 0.23772E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4987
2.6159 2.6159 0.9257 1.1492 1.1492 1.0176 1.0176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 826.52788772
-Hartree energ DENC = -2792.75411382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34022399
PAW double counting = 5741.54667303 -5680.09934115
entropy T*S EENTRO = 0.02506059
eigenvalues EBANDS = -566.60953174
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38799019 eV
energy without entropy = -90.41305077 energy(sigma->0) = -90.39634372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.3175218E-02 (-0.2468003E-03)
number of electron 49.9999961 magnetization
augmentation part 2.0407907 magnetization
Broyden mixing:
rms(total) = 0.83712E-02 rms(broyden)= 0.83671E-02
rms(prec ) = 0.15462E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5801
2.9200 2.6155 1.9055 0.9115 1.1194 1.1194 1.0248 1.0248
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 826.52788772
-Hartree energ DENC = -2793.70406835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32657326
PAW double counting = 5720.01801634 -5658.56046088
entropy T*S EENTRO = 0.02455990
eigenvalues EBANDS = -565.65882458
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39116540 eV
energy without entropy = -90.41572530 energy(sigma->0) = -90.39935204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.3266150E-02 (-0.1244496E-03)
number of electron 49.9999961 magnetization
augmentation part 2.0397421 magnetization
Broyden mixing:
rms(total) = 0.67945E-02 rms(broyden)= 0.67930E-02
rms(prec ) = 0.10290E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6829
4.1581 2.6393 2.0616 1.1497 1.1497 0.9586 1.0418 0.9937 0.9937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 826.52788772
-Hartree energ DENC = -2795.08976182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36348036
PAW double counting = 5727.33178497 -5665.87259284
entropy T*S EENTRO = 0.02444445
eigenvalues EBANDS = -564.31482560
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39443155 eV
energy without entropy = -90.41887601 energy(sigma->0) = -90.40257970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.1405656E-02 (-0.3017237E-04)
number of electron 49.9999961 magnetization
augmentation part 2.0392359 magnetization
Broyden mixing:
rms(total) = 0.32930E-02 rms(broyden)= 0.32917E-02
rms(prec ) = 0.56388E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7713
5.0915 2.6822 2.2749 1.4851 1.0541 1.0541 1.1172 1.1172 0.9183 0.9183
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 826.52788772
-Hartree energ DENC = -2795.55760239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36818095
PAW double counting = 5724.12431293 -5662.66514458
entropy T*S EENTRO = 0.02450916
eigenvalues EBANDS = -563.85313221
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39583721 eV
energy without entropy = -90.42034637 energy(sigma->0) = -90.40400693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.1793950E-02 (-0.6513502E-04)
number of electron 49.9999961 magnetization
augmentation part 2.0398245 magnetization
Broyden mixing:
rms(total) = 0.39456E-02 rms(broyden)= 0.39423E-02
rms(prec ) = 0.53552E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7594
5.4449 2.6082 2.6082 1.0572 1.0572 1.3766 1.0575 1.0575 1.1034 1.1034
0.8794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 826.52788772
-Hartree energ DENC = -2795.68602333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36514136
PAW double counting = 5724.54353806 -5663.08351236
entropy T*S EENTRO = 0.02472686
eigenvalues EBANDS = -563.72454066
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39763116 eV
energy without entropy = -90.42235802 energy(sigma->0) = -90.40587345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) :-0.4718364E-03 (-0.1994674E-04)
number of electron 49.9999961 magnetization
augmentation part 2.0397672 magnetization
Broyden mixing:
rms(total) = 0.21521E-02 rms(broyden)= 0.21510E-02
rms(prec ) = 0.28715E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7217
5.8964 2.8041 2.4106 1.6500 1.0495 1.0495 1.0620 1.0620 0.9712 0.9712
0.8667 0.8667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 826.52788772
-Hartree energ DENC = -2795.71363869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36522037
PAW double counting = 5725.63891450 -5664.17978558
entropy T*S EENTRO = 0.02467588
eigenvalues EBANDS = -563.69652839
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39810300 eV
energy without entropy = -90.42277887 energy(sigma->0) = -90.40632829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1430995E-03 (-0.4936189E-05)
number of electron 49.9999961 magnetization
augmentation part 2.0397554 magnetization
Broyden mixing:
rms(total) = 0.13834E-02 rms(broyden)= 0.13829E-02
rms(prec ) = 0.19957E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7715
6.3681 2.9234 2.5927 1.9251 1.1611 1.1611 1.0862 0.9396 0.8560 0.9799
0.9799 1.0282 1.0282
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 826.52788772
-Hartree energ DENC = -2795.68158724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36218674
PAW double counting = 5724.77255664 -5663.31324343
entropy T*S EENTRO = 0.02464595
eigenvalues EBANDS = -563.72584367
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39824610 eV
energy without entropy = -90.42289205 energy(sigma->0) = -90.40646141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 630
total energy-change (2. order) :-0.3117901E-03 (-0.5374446E-05)
number of electron 49.9999961 magnetization
augmentation part 2.0398206 magnetization
Broyden mixing:
rms(total) = 0.65334E-03 rms(broyden)= 0.65228E-03
rms(prec ) = 0.92487E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8327
6.8714 3.6444 2.6198 2.2111 1.3510 1.0015 1.0015 1.0134 1.0134 1.1244
1.1244 1.0007 0.9155 0.7654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 826.52788772
-Hartree energ DENC = -2795.66480907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36012790
PAW double counting = 5725.48764020 -5664.02824733
entropy T*S EENTRO = 0.02460635
eigenvalues EBANDS = -563.74091485
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39855789 eV
energy without entropy = -90.42316424 energy(sigma->0) = -90.40676000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.9300233E-04 (-0.1030781E-05)
number of electron 49.9999961 magnetization
augmentation part 2.0397637 magnetization
Broyden mixing:
rms(total) = 0.55915E-03 rms(broyden)= 0.55906E-03
rms(prec ) = 0.73919E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8674
7.2682 4.0661 2.6773 2.3796 1.5686 0.9457 0.9457 1.0579 1.0579 1.1327
1.1327 0.9922 0.9922 0.8971 0.8971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 826.52788772
-Hartree energ DENC = -2795.66934992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35984951
PAW double counting = 5725.50948086 -5664.05039008
entropy T*S EENTRO = 0.02462100
eigenvalues EBANDS = -563.73590118
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39865089 eV
energy without entropy = -90.42327189 energy(sigma->0) = -90.40685789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 442
total energy-change (2. order) :-0.5016698E-04 (-0.6553120E-06)
number of electron 49.9999961 magnetization
augmentation part 2.0396949 magnetization
Broyden mixing:
rms(total) = 0.23812E-03 rms(broyden)= 0.23801E-03
rms(prec ) = 0.33505E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9274
7.6929 4.4554 2.5706 2.5706 2.0075 1.4775 0.9924 0.9924 1.0505 1.0505
1.1328 1.1328 0.9800 0.9800 0.9244 0.8276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 826.52788772
-Hartree energ DENC = -2795.66525886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35988930
PAW double counting = 5725.48487082 -5664.02597180
entropy T*S EENTRO = 0.02462409
eigenvalues EBANDS = -563.73989351
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39870106 eV
energy without entropy = -90.42332514 energy(sigma->0) = -90.40690908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 447
total energy-change (2. order) :-0.2836943E-04 (-0.8063940E-06)
number of electron 49.9999961 magnetization
augmentation part 2.0396992 magnetization
Broyden mixing:
rms(total) = 0.35623E-03 rms(broyden)= 0.35598E-03
rms(prec ) = 0.44465E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8903
7.7175 4.5071 2.6947 2.2722 2.2722 1.5095 0.9873 0.9873 1.0618 1.0618
1.1292 1.1292 1.1677 0.9389 0.9389 0.9446 0.8157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 826.52788772
-Hartree energ DENC = -2795.65640637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35974725
PAW double counting = 5725.17135980 -5663.71242754
entropy T*S EENTRO = 0.02462399
eigenvalues EBANDS = -563.74866547
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39872942 eV
energy without entropy = -90.42335341 energy(sigma->0) = -90.40693742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.3620086E-05 (-0.1228114E-06)
number of electron 49.9999961 magnetization
augmentation part 2.0396992 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 826.52788772
-Hartree energ DENC = -2795.66097950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35998481
PAW double counting = 5725.09596744 -5663.63699390
entropy T*S EENTRO = 0.02462373
eigenvalues EBANDS = -563.74437454
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39873305 eV
energy without entropy = -90.42335677 energy(sigma->0) = -90.40694095
--------------------------------------------------------------------------------------------------------
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 -79.7671 2 -79.7210 3 -79.6199 4 -79.5643 5 -93.1806
6 -93.1452 7 -92.9071 8 -92.8564 9 -39.7175 10 -39.7347
11 -39.6742 12 -39.7027 13 -39.5713 14 -39.5110 15 -39.7940
16 -39.8261 17 -39.8746 18 -43.9311
E-fermi : -5.8610 XC(G=0): -2.6787 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2065 2.00000
2 -24.0149 2.00000
3 -23.6659 2.00000
4 -23.3564 2.00000
5 -14.1620 2.00000
6 -13.3304 2.00000
7 -12.5973 2.00000
8 -11.5916 2.00000
9 -10.5753 2.00000
10 -9.7311 2.00000
11 -9.5031 2.00000
12 -9.2584 2.00000
13 -9.0239 2.00000
14 -8.6615 2.00000
15 -8.4471 2.00000
16 -8.2097 2.00000
17 -8.0092 2.00000
18 -7.7192 2.00000
19 -7.1344 2.00000
20 -6.8427 2.00000
21 -6.7550 2.00000
22 -6.5388 2.00002
23 -6.3478 2.00309
24 -6.1681 2.05211
25 -6.0069 1.93932
26 -0.1300 0.00000
27 0.0920 0.00000
28 0.5068 0.00000
29 0.6064 0.00000
30 0.6818 0.00000
31 1.0779 0.00000
32 1.4024 0.00000
33 1.4724 0.00000
34 1.5666 0.00000
35 1.7202 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2070 2.00000
2 -24.0154 2.00000
3 -23.6664 2.00000
4 -23.3569 2.00000
5 -14.1622 2.00000
6 -13.3307 2.00000
7 -12.5978 2.00000
8 -11.5919 2.00000
9 -10.5750 2.00000
10 -9.7309 2.00000
11 -9.5058 2.00000
12 -9.2587 2.00000
13 -9.0235 2.00000
14 -8.6619 2.00000
15 -8.4472 2.00000
16 -8.2091 2.00000
17 -8.0102 2.00000
18 -7.7202 2.00000
19 -7.1370 2.00000
20 -6.8442 2.00000
21 -6.7553 2.00000
22 -6.5398 2.00002
23 -6.3497 2.00297
24 -6.1619 2.05489
25 -6.0134 1.95941
26 -0.0953 0.00000
27 0.1744 0.00000
28 0.5551 0.00000
29 0.6199 0.00000
30 0.7218 0.00000
31 0.8634 0.00000
32 1.2512 0.00000
33 1.4386 0.00000
34 1.6086 0.00000
35 1.7077 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2069 2.00000
2 -24.0154 2.00000
3 -23.6665 2.00000
4 -23.3569 2.00000
5 -14.1620 2.00000
6 -13.3306 2.00000
7 -12.5984 2.00000
8 -11.5922 2.00000
9 -10.5730 2.00000
10 -9.7336 2.00000
11 -9.5036 2.00000
12 -9.2592 2.00000
13 -9.0238 2.00000
14 -8.6604 2.00000
15 -8.4479 2.00000
16 -8.2119 2.00000
17 -8.0127 2.00000
18 -7.7180 2.00000
19 -7.1344 2.00000
20 -6.8455 2.00000
21 -6.7585 2.00000
22 -6.5411 2.00002
23 -6.3440 2.00336
24 -6.1690 2.05170
25 -6.0035 1.92823
26 -0.1161 0.00000
27 0.1931 0.00000
28 0.4897 0.00000
29 0.5961 0.00000
30 0.8554 0.00000
31 0.9838 0.00000
32 1.0209 0.00000
33 1.4132 0.00000
34 1.5447 0.00000
35 1.6787 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2070 2.00000
2 -24.0154 2.00000
3 -23.6664 2.00000
4 -23.3569 2.00000
5 -14.1623 2.00000
6 -13.3305 2.00000
7 -12.5979 2.00000
8 -11.5922 2.00000
9 -10.5753 2.00000
10 -9.7317 2.00000
11 -9.5037 2.00000
12 -9.2602 2.00000
13 -9.0227 2.00000
14 -8.6613 2.00000
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17 -8.0104 2.00000
18 -7.7194 2.00000
19 -7.1358 2.00000
20 -6.8422 2.00000
21 -6.7557 2.00000
22 -6.5395 2.00002
23 -6.3490 2.00301
24 -6.1692 2.05157
25 -6.0073 1.94080
26 -0.1014 0.00000
27 0.1741 0.00000
28 0.4875 0.00000
29 0.5796 0.00000
30 0.7595 0.00000
31 1.0015 0.00000
32 1.1511 0.00000
33 1.4257 0.00000
34 1.5508 0.00000
35 1.6607 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2069 2.00000
2 -24.0155 2.00000
3 -23.6664 2.00000
4 -23.3569 2.00000
5 -14.1620 2.00000
6 -13.3306 2.00000
7 -12.5986 2.00000
8 -11.5920 2.00000
9 -10.5724 2.00000
10 -9.7328 2.00000
11 -9.5060 2.00000
12 -9.2590 2.00000
13 -9.0229 2.00000
14 -8.6604 2.00000
15 -8.4478 2.00000
16 -8.2110 2.00000
17 -8.0129 2.00000
18 -7.7183 2.00000
19 -7.1362 2.00000
20 -6.8462 2.00000
21 -6.7579 2.00000
22 -6.5409 2.00002
23 -6.3448 2.00330
24 -6.1623 2.05472
25 -6.0095 1.94775
26 -0.0775 0.00000
27 0.2325 0.00000
28 0.5236 0.00000
29 0.6776 0.00000
30 0.8127 0.00000
31 0.9557 0.00000
32 1.1633 0.00000
33 1.2813 0.00000
34 1.4579 0.00000
35 1.5636 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2070 2.00000
2 -24.0154 2.00000
3 -23.6665 2.00000
4 -23.3568 2.00000
5 -14.1621 2.00000
6 -13.3303 2.00000
7 -12.5987 2.00000
8 -11.5923 2.00000
9 -10.5726 2.00000
10 -9.7338 2.00000
11 -9.5038 2.00000
12 -9.2605 2.00000
13 -9.0221 2.00000
14 -8.6595 2.00000
15 -8.4483 2.00000
16 -8.2127 2.00000
17 -8.0133 2.00000
18 -7.7176 2.00000
19 -7.1349 2.00000
20 -6.8441 2.00000
21 -6.7585 2.00000
22 -6.5410 2.00002
23 -6.3442 2.00334
24 -6.1696 2.05142
25 -6.0033 1.92747
26 -0.0958 0.00000
27 0.2273 0.00000
28 0.5536 0.00000
29 0.6240 0.00000
30 0.8102 0.00000
31 0.9663 0.00000
32 1.1034 0.00000
33 1.2640 0.00000
34 1.4781 0.00000
35 1.6502 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2069 2.00000
2 -24.0154 2.00000
3 -23.6664 2.00000
4 -23.3569 2.00000
5 -14.1623 2.00000
6 -13.3304 2.00000
7 -12.5980 2.00000
8 -11.5920 2.00000
9 -10.5747 2.00000
10 -9.7309 2.00000
11 -9.5058 2.00000
12 -9.2599 2.00000
13 -9.0220 2.00000
14 -8.6610 2.00000
15 -8.4475 2.00000
16 -8.2101 2.00000
17 -8.0105 2.00000
18 -7.7196 2.00000
19 -7.1378 2.00000
20 -6.8428 2.00000
21 -6.7555 2.00000
22 -6.5397 2.00002
23 -6.3500 2.00295
24 -6.1620 2.05484
25 -6.0135 1.95976
26 -0.0753 0.00000
27 0.2253 0.00000
28 0.5814 0.00000
29 0.6163 0.00000
30 0.7737 0.00000
31 0.9886 0.00000
32 1.2135 0.00000
33 1.2968 0.00000
34 1.4083 0.00000
35 1.6213 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2065 2.00000
2 -24.0151 2.00000
3 -23.6660 2.00000
4 -23.3564 2.00000
5 -14.1619 2.00000
6 -13.3301 2.00000
7 -12.5985 2.00000
8 -11.5917 2.00000
9 -10.5718 2.00000
10 -9.7327 2.00000
11 -9.5058 2.00000
12 -9.2599 2.00000
13 -9.0210 2.00000
14 -8.6589 2.00000
15 -8.4476 2.00000
16 -8.2113 2.00000
17 -8.0131 2.00000
18 -7.7172 2.00000
19 -7.1364 2.00000
20 -6.8443 2.00000
21 -6.7576 2.00000
22 -6.5405 2.00002
23 -6.3447 2.00331
24 -6.1620 2.05486
25 -6.0089 1.94567
26 -0.0512 0.00000
27 0.2647 0.00000
28 0.5000 0.00000
29 0.6851 0.00000
30 0.9094 0.00000
31 1.0718 0.00000
32 1.1245 0.00000
33 1.3037 0.00000
34 1.3587 0.00000
35 1.5104 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
13.695 -16.781 -0.027 -0.019 -0.002 0.034 0.024 0.003
-16.781 20.592 0.034 0.024 0.003 -0.044 -0.030 -0.004
-0.027 0.034 -10.261 0.025 -0.048 12.676 -0.033 0.065
-0.019 0.024 0.025 -10.276 0.068 -0.033 12.697 -0.091
-0.002 0.003 -0.048 0.068 -10.351 0.065 -0.091 12.796
0.034 -0.044 12.676 -0.033 0.065 -15.580 0.045 -0.087
0.024 -0.030 -0.033 12.697 -0.091 0.045 -15.608 0.122
0.003 -0.004 0.065 -0.091 12.796 -0.087 0.122 -15.742
total augmentation occupancy for first ion, spin component: 1
3.030 0.584 0.095 0.063 0.010 0.038 0.026 0.004
0.584 0.140 0.087 0.061 0.006 0.017 0.012 0.002
0.095 0.087 2.277 -0.050 0.099 0.280 -0.034 0.066
0.063 0.061 -0.050 2.314 -0.141 -0.034 0.302 -0.094
0.010 0.006 0.099 -0.141 2.456 0.066 -0.094 0.402
0.038 0.017 0.280 -0.034 0.066 0.039 -0.010 0.019
0.026 0.012 -0.034 0.302 -0.094 -0.010 0.046 -0.026
0.004 0.002 0.066 -0.094 0.402 0.019 -0.026 0.074
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 26.75916 819.14831 -19.38167 10.28092 -152.76857 -606.14014
Hartree 754.82238 1282.10236 758.73208 -22.92043 -87.05163 -425.52559
E(xc) -204.11179 -203.59441 -204.35266 0.14265 -0.17581 -0.36308
Local -1354.73153 -2661.62755 -1331.72164 22.58082 231.45070 1014.85551
n-local 17.10262 16.33962 16.40348 0.39646 -0.27484 -0.35061
augment 6.79488 6.87225 8.01174 -0.59362 0.42040 0.69396
Kinetic 742.88163 730.46810 761.53545 -9.98021 8.26693 16.83979
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9495913 -2.7582546 -3.2401680 -0.0934103 -0.1328125 0.0098349
in kB -4.7257683 -4.4192130 -5.1913237 -0.1496599 -0.2127892 0.0157573
external PRESSURE = -4.7787683 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
-----------------------------------------------------------------------------------------------
-.267E+02 0.150E+03 0.602E+02 0.258E+02 -.161E+03 -.679E+02 0.717E+00 0.110E+02 0.781E+01 0.120E-03 -.336E-04 0.423E-03
-.201E+02 -.438E+02 0.122E+03 0.559E+01 0.397E+02 -.133E+03 0.146E+02 0.393E+01 0.110E+02 -.330E-03 -.590E-04 -.177E-03
0.130E+02 0.716E+02 -.156E+03 -.157E+01 -.765E+02 0.171E+03 -.114E+02 0.452E+01 -.151E+02 0.209E-03 -.158E-03 0.791E-03
0.112E+03 -.157E+03 0.470E+02 -.146E+03 0.163E+03 -.641E+02 0.345E+02 -.639E+01 0.172E+02 0.574E-03 0.848E-04 0.764E-03
0.920E+02 0.146E+03 -.183E+01 -.945E+02 -.148E+03 0.158E+01 0.270E+01 0.291E+01 0.408E+00 -.530E-03 0.284E-03 0.120E-02
-.155E+03 0.659E+02 0.270E+02 0.158E+03 -.669E+02 -.269E+02 -.366E+01 0.119E+01 -.187E+00 0.335E-03 0.789E-03 -.308E-03
0.873E+02 -.449E+02 -.141E+03 -.884E+02 0.465E+02 0.143E+03 0.105E+01 -.142E+01 -.232E+01 0.391E-03 -.943E-03 0.367E-03
-.472E+02 -.142E+03 0.433E+02 0.473E+02 0.145E+03 -.433E+02 -.100E+00 -.307E+01 -.512E-01 -.237E-03 -.505E-03 0.173E-03
0.123E+01 0.454E+02 -.219E+02 -.775E+00 -.481E+02 0.234E+02 -.487E+00 0.277E+01 -.149E+01 -.551E-04 -.246E-04 0.901E-04
0.438E+02 0.176E+02 0.256E+02 -.464E+02 -.177E+02 -.275E+02 0.258E+01 0.666E-01 0.185E+01 -.281E-04 -.284E-04 0.110E-03
-.294E+02 0.291E+02 0.347E+02 0.307E+02 -.309E+02 -.371E+02 -.127E+01 0.175E+01 0.238E+01 0.802E-05 -.116E-04 -.159E-04
-.430E+02 0.155E+01 -.282E+02 0.450E+02 -.108E+01 0.306E+02 -.205E+01 -.493E+00 -.233E+01 0.166E-04 0.445E-05 0.351E-04
0.476E+02 0.900E+00 -.194E+02 -.507E+02 -.128E+01 0.198E+02 0.313E+01 0.410E+00 -.467E+00 0.244E-04 -.456E-04 0.332E-04
-.105E+02 -.189E+02 -.448E+02 0.120E+02 0.200E+02 0.474E+02 -.151E+01 -.106E+01 -.258E+01 0.775E-05 -.255E-04 -.377E-04
0.242E+02 -.290E+02 0.205E+02 -.269E+02 0.304E+02 -.214E+02 0.271E+01 -.134E+01 0.884E+00 0.363E-04 0.541E-06 0.473E-04
-.297E+02 -.191E+02 0.281E+02 0.319E+02 0.197E+02 -.301E+02 -.222E+01 -.643E+00 0.208E+01 -.450E-04 0.163E-04 0.787E-05
-.202E+02 -.278E+02 -.256E+02 0.210E+02 0.289E+02 0.284E+02 -.831E+00 -.108E+01 -.274E+01 -.735E-04 -.197E-05 0.541E-05
-.705E+02 -.555E+02 0.126E+02 0.781E+02 0.588E+02 -.142E+02 -.748E+01 -.324E+01 0.158E+01 0.428E-03 0.170E-03 0.958E-05
-----------------------------------------------------------------------------------------------
-.311E+02 -.981E+01 -.178E+02 0.000E+00 0.711E-14 0.338E-13 0.310E+02 0.979E+01 0.178E+02 0.850E-03 -.486E-03 0.352E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.54623 2.68488 4.84474 -0.213684 -0.126676 0.114152
5.38581 4.93732 3.65555 0.049652 -0.086019 0.019279
3.11353 3.59381 6.96040 0.071962 -0.408007 -0.236406
2.52715 6.12769 6.10298 -0.091852 -0.135499 0.097780
3.24896 2.41288 5.81471 0.146928 0.215211 0.153461
5.84463 3.48875 4.27961 0.104941 0.134447 -0.112032
2.40320 5.02663 7.33944 -0.050096 0.203628 -0.019611
5.65420 6.55904 3.57268 -0.044733 -0.003951 -0.085858
3.47508 1.11609 6.51029 -0.028303 0.051060 0.001862
2.03463 2.38220 4.95597 -0.032381 -0.002072 -0.003788
6.43583 2.67936 3.18606 0.021256 -0.038448 -0.010985
6.81521 3.72746 5.38634 0.001070 -0.015025 0.029601
0.94489 4.83254 7.55374 0.033143 0.033651 -0.038647
3.11026 5.52270 8.54867 -0.005740 -0.010828 0.060539
4.37692 7.20063 3.16083 -0.022418 0.058677 -0.024369
6.72610 6.86717 2.57853 -0.019330 0.000012 0.057744
6.04573 7.07779 4.91888 0.033146 0.022440 0.032904
3.41249 6.48823 5.94116 0.046437 0.107401 -0.035628
-----------------------------------------------------------------------------------
total drift: -0.021999 -0.019011 0.016125
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3987330450 eV
energy without entropy= -90.4233567710 energy(sigma->0) = -90.40694095
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.233 2.985 0.004 4.222
2 1.234 2.974 0.005 4.213
3 1.237 2.970 0.005 4.212
4 1.247 2.940 0.011 4.198
5 0.670 0.951 0.302 1.923
6 0.670 0.962 0.314 1.946
7 0.676 0.962 0.298 1.937
8 0.687 0.981 0.205 1.873
9 0.152 0.001 0.000 0.152
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 0.153 0.001 0.000 0.153
15 0.151 0.001 0.000 0.152
16 0.150 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.155 0.006 0.000 0.161
--------------------------------------------------
tot 9.17 15.74 1.14 26.06
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): 159.751
User time (sec): 158.788
System time (sec): 0.964
Elapsed time (sec): 159.917
Maximum memory used (kb): 890132.
Average memory used (kb): N/A
Minor page faults: 160906
Major page faults: 0
Voluntary context switches: 3036