iterations/neb0_image01_iter76_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 00:01:21
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 0.473- 5 1.64 6 1.65
2 0.552 0.475 0.368- 6 1.64 8 1.64
3 0.332 0.380 0.659- 5 1.64 7 1.65
4 0.269 0.644 0.619- 18 0.97 7 1.65
5 0.328 0.249 0.560- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.598 0.332 0.430- 11 1.49 12 1.49 2 1.64 1 1.65
7 0.264 0.515 0.723- 13 1.48 14 1.49 3 1.65 4 1.65
8 0.530 0.638 0.374- 16 1.49 15 1.49 17 1.50 2 1.64
9 0.320 0.126 0.642- 5 1.49
10 0.213 0.260 0.466- 5 1.49
11 0.671 0.257 0.325- 6 1.49
12 0.682 0.356 0.551- 6 1.49
13 0.120 0.489 0.747- 7 1.48
14 0.340 0.546 0.847- 7 1.49
15 0.388 0.670 0.345- 8 1.49
16 0.620 0.703 0.274- 8 1.49
17 0.566 0.691 0.510- 8 1.50
18 0.349 0.700 0.620- 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)
0.467837650 0.240972310 0.472877470
0.551582470 0.475259910 0.367552170
0.331629810 0.379577980 0.658837670
0.268833750 0.644373380 0.619330660
0.328366360 0.249044560 0.559517510
0.598497280 0.331539490 0.430354920
0.263938440 0.515341840 0.722528060
0.530426360 0.638156410 0.374082580
0.319535480 0.125934400 0.642426540
0.213266810 0.259945810 0.465731590
0.671307170 0.256762560 0.324583390
0.682361270 0.356299660 0.551181910
0.119874890 0.489472370 0.746542070
0.340229700 0.546460230 0.846671580
0.387688670 0.670091400 0.344879420
0.619554430 0.702853360 0.273987370
0.566110800 0.690681270 0.509987300
0.349044820 0.699751020 0.619985790
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)
0.46783765 0.24097231 0.47287747
0.55158247 0.47525991 0.36755217
0.33162981 0.37957798 0.65883767
0.26883375 0.64437338 0.61933066
0.32836636 0.24904456 0.55951751
0.59849728 0.33153949 0.43035492
0.26393844 0.51534184 0.72252806
0.53042636 0.63815641 0.37408258
0.31953548 0.12593440 0.64242654
0.21326681 0.25994581 0.46573159
0.67130717 0.25676256 0.32458339
0.68236127 0.35629966 0.55118191
0.11987489 0.48947237 0.74654207
0.34022970 0.54646023 0.84667158
0.38768867 0.67009140 0.34487942
0.61955443 0.70285336 0.27398737
0.56611080 0.69068127 0.50998730
0.34904482 0.69975102 0.61998579
position of ions in cartesian coordinates (Angst):
4.67837650 2.40972310 4.72877470
5.51582470 4.75259910 3.67552170
3.31629810 3.79577980 6.58837670
2.68833750 6.44373380 6.19330660
3.28366360 2.49044560 5.59517510
5.98497280 3.31539490 4.30354920
2.63938440 5.15341840 7.22528060
5.30426360 6.38156410 3.74082580
3.19535480 1.25934400 6.42426540
2.13266810 2.59945810 4.65731590
6.71307170 2.56762560 3.24583390
6.82361270 3.56299660 5.51181910
1.19874890 4.89472370 7.46542070
3.40229700 5.46460230 8.46671580
3.87688670 6.70091400 3.44879420
6.19554430 7.02853360 2.73987370
5.66110800 6.90681270 5.09987300
3.49044820 6.99751020 6.19985790
--------------------------------------------------------------------------------------------------------
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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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 4062 (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) : 0.3665425E+03 (-0.1429713E+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 = 874.38250849
-Hartree energ DENC = -2669.03121745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87216515
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00589542
eigenvalues EBANDS = -271.39985158
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.54252718 eV
energy without entropy = 366.54842260 energy(sigma->0) = 366.54449232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3631201E+03 (-0.3497173E+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 = 874.38250849
-Hartree energ DENC = -2669.03121745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87216515
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00227055
eigenvalues EBANDS = -634.52814134
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.42240339 eV
energy without entropy = 3.42013284 energy(sigma->0) = 3.42164654
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.9919333E+02 (-0.9885292E+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 = 874.38250849
-Hartree energ DENC = -2669.03121745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87216515
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02017196
eigenvalues EBANDS = -733.73937083
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.77092470 eV
energy without entropy = -95.79109665 energy(sigma->0) = -95.77764868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.4417906E+01 (-0.4408660E+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 = 874.38250849
-Hartree energ DENC = -2669.03121745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87216515
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02608302
eigenvalues EBANDS = -738.16318832
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.18883112 eV
energy without entropy = -100.21491414 energy(sigma->0) = -100.19752546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.8737941E-01 (-0.8732889E-01)
number of electron 50.0000138 magnetization
augmentation part 2.6699647 magnetization
Broyden mixing:
rms(total) = 0.22211E+01 rms(broyden)= 0.22201E+01
rms(prec ) = 0.27309E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.38250849
-Hartree energ DENC = -2669.03121745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87216515
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02563502
eigenvalues EBANDS = -738.25011972
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.27621053 eV
energy without entropy = -100.30184555 energy(sigma->0) = -100.28475554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8599198E+01 (-0.3114076E+01)
number of electron 50.0000121 magnetization
augmentation part 2.1062279 magnetization
Broyden mixing:
rms(total) = 0.11675E+01 rms(broyden)= 0.11671E+01
rms(prec ) = 0.13005E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1668
1.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.38250849
-Hartree energ DENC = -2771.88045674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.62530804
PAW double counting = 3104.67189109 -3043.08244732
entropy T*S EENTRO = 0.01792484
eigenvalues EBANDS = -632.04689194
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67701233 eV
energy without entropy = -91.69493717 energy(sigma->0) = -91.68298728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8124049E+00 (-0.1812247E+00)
number of electron 50.0000118 magnetization
augmentation part 2.0206845 magnetization
Broyden mixing:
rms(total) = 0.48397E+00 rms(broyden)= 0.48390E+00
rms(prec ) = 0.59019E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2633
1.1355 1.3911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.38250849
-Hartree energ DENC = -2797.87782346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.70095324
PAW double counting = 4724.85469606 -4663.37278227
entropy T*S EENTRO = 0.01671754
eigenvalues EBANDS = -607.20402827
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.86460747 eV
energy without entropy = -90.88132501 energy(sigma->0) = -90.87017999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3811405E+00 (-0.5583252E-01)
number of electron 50.0000119 magnetization
augmentation part 2.0434537 magnetization
Broyden mixing:
rms(total) = 0.16762E+00 rms(broyden)= 0.16760E+00
rms(prec ) = 0.22798E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4695
2.2073 1.1007 1.1007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.38250849
-Hartree energ DENC = -2812.95449849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.94567211
PAW double counting = 5443.38286791 -5381.90349271
entropy T*S EENTRO = 0.01620103
eigenvalues EBANDS = -592.98787656
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48346701 eV
energy without entropy = -90.49966805 energy(sigma->0) = -90.48886736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8472210E-01 (-0.1369463E-01)
number of electron 50.0000119 magnetization
augmentation part 2.0468794 magnetization
Broyden mixing:
rms(total) = 0.42955E-01 rms(broyden)= 0.42931E-01
rms(prec ) = 0.85153E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5126
2.3641 1.1096 1.1096 1.4672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.38250849
-Hartree energ DENC = -2828.96864420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.97545496
PAW double counting = 5752.23736200 -5690.81286246
entropy T*S EENTRO = 0.01593396
eigenvalues EBANDS = -577.86364886
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39874492 eV
energy without entropy = -90.41467887 energy(sigma->0) = -90.40405623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.5592233E-02 (-0.4540268E-02)
number of electron 50.0000119 magnetization
augmentation part 2.0359144 magnetization
Broyden mixing:
rms(total) = 0.31544E-01 rms(broyden)= 0.31531E-01
rms(prec ) = 0.53917E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5338
2.2744 2.2744 0.8986 1.1108 1.1108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.38250849
-Hartree energ DENC = -2837.59027096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33653144
PAW double counting = 5786.67888924 -5725.26852784
entropy T*S EENTRO = 0.01568788
eigenvalues EBANDS = -569.58312213
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39315268 eV
energy without entropy = -90.40884056 energy(sigma->0) = -90.39838197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3715682E-02 (-0.6565921E-03)
number of electron 50.0000119 magnetization
augmentation part 2.0376670 magnetization
Broyden mixing:
rms(total) = 0.15120E-01 rms(broyden)= 0.15119E-01
rms(prec ) = 0.33381E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5422
2.6791 1.9674 1.0818 1.0818 1.2216 1.2216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.38250849
-Hartree energ DENC = -2838.79875890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30107282
PAW double counting = 5737.77628453 -5676.33510942
entropy T*S EENTRO = 0.01555634
eigenvalues EBANDS = -568.37357342
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39686836 eV
energy without entropy = -90.41242470 energy(sigma->0) = -90.40205381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3504345E-02 (-0.7027457E-03)
number of electron 50.0000119 magnetization
augmentation part 2.0423120 magnetization
Broyden mixing:
rms(total) = 0.12509E-01 rms(broyden)= 0.12498E-01
rms(prec ) = 0.22880E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5256
2.6464 2.6105 0.9561 1.1328 1.1328 1.1004 1.1004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.38250849
-Hartree energ DENC = -2841.11519009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36481303
PAW double counting = 5732.65367194 -5671.19816279
entropy T*S EENTRO = 0.01543417
eigenvalues EBANDS = -566.13859866
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40037271 eV
energy without entropy = -90.41580688 energy(sigma->0) = -90.40551743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.2874538E-02 (-0.1207697E-03)
number of electron 50.0000119 magnetization
augmentation part 2.0417693 magnetization
Broyden mixing:
rms(total) = 0.78850E-02 rms(broyden)= 0.78844E-02
rms(prec ) = 0.14777E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6623
3.4380 2.4932 2.0546 0.9271 1.0872 1.0872 1.1056 1.1056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.38250849
-Hartree energ DENC = -2842.02585972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34992516
PAW double counting = 5712.56744408 -5651.10840097
entropy T*S EENTRO = 0.01542623
eigenvalues EBANDS = -565.21944172
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40324725 eV
energy without entropy = -90.41867348 energy(sigma->0) = -90.40838932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.2867841E-02 (-0.1659441E-03)
number of electron 50.0000119 magnetization
augmentation part 2.0398811 magnetization
Broyden mixing:
rms(total) = 0.60003E-02 rms(broyden)= 0.59962E-02
rms(prec ) = 0.94793E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7301
4.4357 2.5936 2.2503 1.1420 1.1420 1.0919 0.9141 1.0005 1.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.38250849
-Hartree energ DENC = -2843.47978016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38705244
PAW double counting = 5725.11126995 -5663.65392115
entropy T*S EENTRO = 0.01538224
eigenvalues EBANDS = -563.80377810
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40611509 eV
energy without entropy = -90.42149733 energy(sigma->0) = -90.41124250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.2226026E-02 (-0.4418576E-04)
number of electron 50.0000119 magnetization
augmentation part 2.0389950 magnetization
Broyden mixing:
rms(total) = 0.42403E-02 rms(broyden)= 0.42389E-02
rms(prec ) = 0.62530E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7517
5.0963 2.6592 2.3393 1.0590 1.0590 1.3452 1.0792 1.0792 0.9001 0.9001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.38250849
-Hartree energ DENC = -2843.94492531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39646775
PAW double counting = 5728.22836995 -5666.77356702
entropy T*S EENTRO = 0.01533719
eigenvalues EBANDS = -563.34768337
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40834111 eV
energy without entropy = -90.42367831 energy(sigma->0) = -90.41345351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1147053E-02 (-0.5668246E-04)
number of electron 50.0000119 magnetization
augmentation part 2.0404955 magnetization
Broyden mixing:
rms(total) = 0.33879E-02 rms(broyden)= 0.33846E-02
rms(prec ) = 0.47744E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8333
5.7470 2.9310 2.6151 1.6994 1.1225 1.1225 1.0387 1.0387 0.8812 0.9851
0.9851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.38250849
-Hartree energ DENC = -2843.95234673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38844281
PAW double counting = 5724.84661674 -5663.38844025
entropy T*S EENTRO = 0.01532453
eigenvalues EBANDS = -563.33674495
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40948817 eV
energy without entropy = -90.42481270 energy(sigma->0) = -90.41459634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 799
total energy-change (2. order) :-0.9224166E-03 (-0.1838478E-04)
number of electron 50.0000119 magnetization
augmentation part 2.0406986 magnetization
Broyden mixing:
rms(total) = 0.19491E-02 rms(broyden)= 0.19484E-02
rms(prec ) = 0.25348E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8313
6.4072 3.0427 2.4910 2.0180 0.9795 0.9795 1.1218 1.1218 0.9969 0.9969
0.9722 0.8483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.38250849
-Hartree energ DENC = -2844.01173206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38651404
PAW double counting = 5725.81114419 -5664.35276853
entropy T*S EENTRO = 0.01533867
eigenvalues EBANDS = -563.27656659
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41041058 eV
energy without entropy = -90.42574926 energy(sigma->0) = -90.41552347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1893921E-03 (-0.4428790E-05)
number of electron 50.0000119 magnetization
augmentation part 2.0407405 magnetization
Broyden mixing:
rms(total) = 0.14256E-02 rms(broyden)= 0.14252E-02
rms(prec ) = 0.18751E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8889
6.6142 3.4146 2.5189 2.3734 1.5313 1.1174 1.1174 1.0736 1.0736 0.8979
0.8979 0.9625 0.9625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.38250849
-Hartree energ DENC = -2843.95077364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38255751
PAW double counting = 5724.99026231 -5663.53122983
entropy T*S EENTRO = 0.01533519
eigenvalues EBANDS = -563.33441120
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41059998 eV
energy without entropy = -90.42593517 energy(sigma->0) = -90.41571171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.2398216E-03 (-0.5468354E-05)
number of electron 50.0000119 magnetization
augmentation part 2.0402598 magnetization
Broyden mixing:
rms(total) = 0.50554E-03 rms(broyden)= 0.50444E-03
rms(prec ) = 0.71353E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9194
7.2947 3.9764 2.6285 2.3620 1.6303 0.9681 0.9681 1.1108 1.1108 1.0625
1.0625 0.9538 0.8716 0.8716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.38250849
-Hartree energ DENC = -2843.97459898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38420867
PAW double counting = 5726.86430974 -5665.40584348
entropy T*S EENTRO = 0.01533177
eigenvalues EBANDS = -563.31190720
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41083980 eV
energy without entropy = -90.42617156 energy(sigma->0) = -90.41595039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.4216373E-04 (-0.4069671E-06)
number of electron 50.0000119 magnetization
augmentation part 2.0402330 magnetization
Broyden mixing:
rms(total) = 0.47611E-03 rms(broyden)= 0.47604E-03
rms(prec ) = 0.62014E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9428
7.4981 4.2101 2.6694 2.3179 2.0390 0.9774 0.9774 1.1276 1.1276 1.1837
1.1837 1.0131 1.0131 0.9274 0.8767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.38250849
-Hartree energ DENC = -2843.96437124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38386060
PAW double counting = 5726.85826131 -5665.39985451
entropy T*S EENTRO = 0.01533020
eigenvalues EBANDS = -563.32176801
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41088196 eV
energy without entropy = -90.42621216 energy(sigma->0) = -90.41599203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.4480006E-04 (-0.6683131E-06)
number of electron 50.0000119 magnetization
augmentation part 2.0402577 magnetization
Broyden mixing:
rms(total) = 0.17335E-03 rms(broyden)= 0.17315E-03
rms(prec ) = 0.22437E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9783
7.7525 4.7046 2.7916 2.6135 2.0628 1.5825 0.9767 0.9767 1.1331 1.1331
1.1284 1.1284 0.9452 0.9452 0.8892 0.8892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.38250849
-Hartree energ DENC = -2843.95669348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38380885
PAW double counting = 5726.41700071 -5664.95868660
entropy T*S EENTRO = 0.01532821
eigenvalues EBANDS = -563.32934414
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41092676 eV
energy without entropy = -90.42625497 energy(sigma->0) = -90.41603617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.1363958E-04 (-0.3111045E-06)
number of electron 50.0000119 magnetization
augmentation part 2.0403258 magnetization
Broyden mixing:
rms(total) = 0.15347E-03 rms(broyden)= 0.15333E-03
rms(prec ) = 0.19742E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9388
7.8182 4.7853 2.7361 2.7361 2.1039 1.7746 0.9835 0.9835 1.1165 1.1165
1.0850 1.0850 0.9888 0.9888 0.9156 0.9156 0.8262
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.38250849
-Hartree energ DENC = -2843.94791808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38330502
PAW double counting = 5726.00445140 -5664.54606027
entropy T*S EENTRO = 0.01532795
eigenvalues EBANDS = -563.33770611
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41094040 eV
energy without entropy = -90.42626835 energy(sigma->0) = -90.41604972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.2615465E-05 (-0.5726294E-07)
number of electron 50.0000119 magnetization
augmentation part 2.0403258 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 874.38250849
-Hartree energ DENC = -2843.94814855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38329471
PAW double counting = 5725.98346947 -5664.52509081
entropy T*S EENTRO = 0.01532789
eigenvalues EBANDS = -563.33745541
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41094302 eV
energy without entropy = -90.42627091 energy(sigma->0) = -90.41605231
--------------------------------------------------------------------------------------------------------
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 -79.6477 2 -79.7046 3 -79.6773 4 -79.6530 5 -93.1099
6 -93.0990 7 -92.9948 8 -92.8166 9 -39.6539 10 -39.6372
11 -39.6462 12 -39.6212 13 -39.6360 14 -39.6352 15 -39.7011
16 -39.7398 17 -39.8568 18 -43.9164
E-fermi : -5.7785 XC(G=0): -2.6517 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2136 2.00000
2 -24.0124 2.00000
3 -23.6752 2.00000
4 -23.3351 2.00000
5 -14.0651 2.00000
6 -13.4447 2.00000
7 -12.5755 2.00000
8 -11.5678 2.00000
9 -10.5528 2.00000
10 -9.7840 2.00000
11 -9.4441 2.00000
12 -9.3272 2.00000
13 -8.9936 2.00000
14 -8.6269 2.00000
15 -8.4612 2.00000
16 -8.2130 2.00000
17 -7.8811 2.00000
18 -7.7016 2.00000
19 -7.1027 2.00000
20 -6.9414 2.00000
21 -6.7226 2.00000
22 -6.5344 2.00000
23 -6.3394 2.00053
24 -6.2001 2.01109
25 -5.9427 1.99068
26 0.0021 0.00000
27 0.0236 0.00000
28 0.5602 0.00000
29 0.6333 0.00000
30 0.7251 0.00000
31 1.1391 0.00000
32 1.3806 0.00000
33 1.5119 0.00000
34 1.6265 0.00000
35 1.7077 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2141 2.00000
2 -24.0130 2.00000
3 -23.6757 2.00000
4 -23.3356 2.00000
5 -14.0653 2.00000
6 -13.4449 2.00000
7 -12.5759 2.00000
8 -11.5682 2.00000
9 -10.5523 2.00000
10 -9.7839 2.00000
11 -9.4461 2.00000
12 -9.3280 2.00000
13 -8.9935 2.00000
14 -8.6274 2.00000
15 -8.4610 2.00000
16 -8.2130 2.00000
17 -7.8822 2.00000
18 -7.7021 2.00000
19 -7.1052 2.00000
20 -6.9430 2.00000
21 -6.7234 2.00000
22 -6.5354 2.00000
23 -6.3415 2.00051
24 -6.1960 2.01191
25 -5.9466 1.99944
26 0.0346 0.00000
27 0.1285 0.00000
28 0.5577 0.00000
29 0.6722 0.00000
30 0.7742 0.00000
31 0.9406 0.00000
32 1.2781 0.00000
33 1.4524 0.00000
34 1.6530 0.00000
35 1.6999 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2141 2.00000
2 -24.0130 2.00000
3 -23.6756 2.00000
4 -23.3355 2.00000
5 -14.0649 2.00000
6 -13.4447 2.00000
7 -12.5775 2.00000
8 -11.5685 2.00000
9 -10.5502 2.00000
10 -9.7841 2.00000
11 -9.4441 2.00000
12 -9.3301 2.00000
13 -8.9932 2.00000
14 -8.6261 2.00000
15 -8.4654 2.00000
16 -8.2150 2.00000
17 -7.8842 2.00000
18 -7.7015 2.00000
19 -7.1017 2.00000
20 -6.9431 2.00000
21 -6.7209 2.00000
22 -6.5383 2.00000
23 -6.3372 2.00056
24 -6.2006 2.01099
25 -5.9371 1.97650
26 -0.0023 0.00000
27 0.0503 0.00000
28 0.5105 0.00000
29 0.6619 0.00000
30 0.9457 0.00000
31 0.9825 0.00000
32 1.1230 0.00000
33 1.5069 0.00000
34 1.5690 0.00000
35 1.7109 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2141 2.00000
2 -24.0129 2.00000
3 -23.6757 2.00000
4 -23.3355 2.00000
5 -14.0654 2.00000
6 -13.4447 2.00000
7 -12.5759 2.00000
8 -11.5685 2.00000
9 -10.5525 2.00000
10 -9.7847 2.00000
11 -9.4457 2.00000
12 -9.3275 2.00000
13 -8.9931 2.00000
14 -8.6265 2.00000
15 -8.4616 2.00000
16 -8.2139 2.00000
17 -7.8821 2.00000
18 -7.7025 2.00000
19 -7.1047 2.00000
20 -6.9399 2.00000
21 -6.7229 2.00000
22 -6.5356 2.00000
23 -6.3414 2.00051
24 -6.2010 2.01091
25 -5.9439 1.99331
26 0.0381 0.00000
27 0.1310 0.00000
28 0.4835 0.00000
29 0.6923 0.00000
30 0.7657 0.00000
31 1.0123 0.00000
32 1.2352 0.00000
33 1.4372 0.00000
34 1.5870 0.00000
35 1.7207 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2141 2.00000
2 -24.0130 2.00000
3 -23.6757 2.00000
4 -23.3354 2.00000
5 -14.0648 2.00000
6 -13.4446 2.00000
7 -12.5776 2.00000
8 -11.5682 2.00000
9 -10.5495 2.00000
10 -9.7836 2.00000
11 -9.4457 2.00000
12 -9.3304 2.00000
13 -8.9926 2.00000
14 -8.6260 2.00000
15 -8.4649 2.00000
16 -8.2142 2.00000
17 -7.8847 2.00000
18 -7.7014 2.00000
19 -7.1036 2.00000
20 -6.9439 2.00000
21 -6.7208 2.00000
22 -6.5386 2.00000
23 -6.3387 2.00054
24 -6.1956 2.01201
25 -5.9403 1.98464
26 0.0249 0.00000
27 0.1225 0.00000
28 0.5852 0.00000
29 0.7174 0.00000
30 0.8375 0.00000
31 1.0266 0.00000
32 1.1992 0.00000
33 1.3042 0.00000
34 1.5468 0.00000
35 1.5633 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2140 2.00000
2 -24.0129 2.00000
3 -23.6757 2.00000
4 -23.3356 2.00000
5 -14.0649 2.00000
6 -13.4444 2.00000
7 -12.5777 2.00000
8 -11.5686 2.00000
9 -10.5497 2.00000
10 -9.7845 2.00000
11 -9.4452 2.00000
12 -9.3300 2.00000
13 -8.9922 2.00000
14 -8.6252 2.00000
15 -8.4655 2.00000
16 -8.2153 2.00000
17 -7.8847 2.00000
18 -7.7018 2.00000
19 -7.1027 2.00000
20 -6.9409 2.00000
21 -6.7204 2.00000
22 -6.5388 2.00000
23 -6.3385 2.00055
24 -6.2006 2.01099
25 -5.9369 1.97609
26 0.0691 0.00000
27 0.0970 0.00000
28 0.5002 0.00000
29 0.7014 0.00000
30 0.8212 0.00000
31 1.0317 0.00000
32 1.1572 0.00000
33 1.3640 0.00000
34 1.5011 0.00000
35 1.7361 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2140 2.00000
2 -24.0130 2.00000
3 -23.6756 2.00000
4 -23.3356 2.00000
5 -14.0654 2.00000
6 -13.4447 2.00000
7 -12.5761 2.00000
8 -11.5683 2.00000
9 -10.5518 2.00000
10 -9.7842 2.00000
11 -9.4471 2.00000
12 -9.3279 2.00000
13 -8.9926 2.00000
14 -8.6264 2.00000
15 -8.4611 2.00000
16 -8.2132 2.00000
17 -7.8827 2.00000
18 -7.7023 2.00000
19 -7.1065 2.00000
20 -6.9407 2.00000
21 -6.7224 2.00000
22 -6.5361 2.00000
23 -6.3428 2.00049
24 -6.1960 2.01193
25 -5.9468 1.99986
26 0.0480 0.00000
27 0.2217 0.00000
28 0.6062 0.00000
29 0.6796 0.00000
30 0.8258 0.00000
31 0.9734 0.00000
32 1.1994 0.00000
33 1.2968 0.00000
34 1.4364 0.00000
35 1.5940 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2137 2.00000
2 -24.0126 2.00000
3 -23.6753 2.00000
4 -23.3352 2.00000
5 -14.0647 2.00000
6 -13.4443 2.00000
7 -12.5774 2.00000
8 -11.5680 2.00000
9 -10.5488 2.00000
10 -9.7837 2.00000
11 -9.4464 2.00000
12 -9.3300 2.00000
13 -8.9912 2.00000
14 -8.6246 2.00000
15 -8.4645 2.00000
16 -8.2142 2.00000
17 -7.8849 2.00000
18 -7.7011 2.00000
19 -7.1042 2.00000
20 -6.9411 2.00000
21 -6.7195 2.00000
22 -6.5390 2.00000
23 -6.3394 2.00053
24 -6.1950 2.01212
25 -5.9397 1.98329
26 0.0785 0.00000
27 0.1704 0.00000
28 0.5814 0.00000
29 0.6467 0.00000
30 0.9347 0.00000
31 1.1068 0.00000
32 1.1707 0.00000
33 1.3106 0.00000
34 1.5022 0.00000
35 1.5715 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
13.672 -16.752 -0.046 -0.021 0.005 0.058 0.027 -0.006
-16.752 20.555 0.059 0.027 -0.006 -0.074 -0.034 0.008
-0.046 0.059 -10.243 0.011 -0.036 12.651 -0.014 0.048
-0.021 0.027 0.011 -10.243 0.060 -0.014 12.652 -0.080
0.005 -0.006 -0.036 0.060 -10.338 0.048 -0.080 12.778
0.058 -0.074 12.651 -0.014 0.048 -15.546 0.019 -0.065
0.027 -0.034 -0.014 12.652 -0.080 0.019 -15.546 0.108
-0.006 0.008 0.048 -0.080 12.778 -0.065 0.108 -15.717
total augmentation occupancy for first ion, spin component: 1
3.006 0.570 0.161 0.073 -0.016 0.065 0.030 -0.006
0.570 0.140 0.151 0.069 -0.015 0.030 0.014 -0.003
0.161 0.151 2.270 -0.021 0.071 0.282 -0.014 0.049
0.073 0.069 -0.021 2.285 -0.119 -0.014 0.285 -0.083
-0.016 -0.015 0.071 -0.119 2.457 0.049 -0.083 0.412
0.065 0.030 0.282 -0.014 0.049 0.039 -0.004 0.014
0.030 0.014 -0.014 0.285 -0.083 -0.004 0.041 -0.023
-0.006 -0.003 0.049 -0.083 0.412 0.014 -0.023 0.077
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 4.54348 994.45887 -124.62190 -59.76736 -28.76820 -579.76780
Hartree 738.41548 1411.04137 694.50562 -60.30575 -15.08087 -424.17538
E(xc) -204.15587 -203.46017 -204.45408 0.07200 -0.00274 -0.28049
Local -1320.05275 -2957.28780 -1166.98118 128.14292 42.58638 993.47616
n-local 17.24645 16.61847 15.89599 0.57716 -0.53741 -0.24296
augment 7.01737 6.38680 8.30063 -0.63710 0.13926 0.36865
Kinetic 746.27699 721.71640 766.96331 -8.14546 1.47507 10.39700
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1757844 -2.9929989 -2.8585425 -0.0636021 -0.1884977 -0.2248052
in kB -5.0881697 -4.7953150 -4.5798920 -0.1019018 -0.3020068 -0.3601778
external PRESSURE = -4.8211256 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
-----------------------------------------------------------------------------------------------
-.323E+02 0.186E+03 0.619E+02 0.342E+02 -.204E+03 -.706E+02 -.189E+01 0.190E+02 0.867E+01 0.856E-04 -.347E-03 0.304E-03
-.586E+02 -.433E+02 0.135E+03 0.536E+02 0.391E+02 -.149E+03 0.503E+01 0.421E+01 0.142E+02 0.403E-03 0.310E-03 0.506E-03
0.139E+02 0.477E+02 -.126E+03 -.360E+00 -.484E+02 0.134E+03 -.136E+02 0.769E+00 -.758E+01 -.215E-03 -.343E-03 0.236E-03
0.111E+03 -.155E+03 0.266E+02 -.143E+03 0.158E+03 -.469E+02 0.324E+02 -.287E+01 0.203E+02 -.247E-03 0.530E-03 0.241E-03
0.116E+03 0.132E+03 -.140E+01 -.119E+03 -.134E+03 0.115E+01 0.283E+01 0.211E+01 0.235E+00 -.348E-03 -.385E-03 0.197E-03
-.163E+03 0.643E+02 0.186E+02 0.166E+03 -.651E+02 -.180E+02 -.353E+01 0.749E+00 -.574E+00 0.563E-03 -.691E-03 0.380E-03
0.788E+02 -.262E+02 -.147E+03 -.804E+02 0.276E+02 0.150E+03 0.159E+01 -.142E+01 -.292E+01 -.170E-03 0.408E-03 0.114E-03
-.207E+02 -.145E+03 0.439E+02 0.201E+02 0.148E+03 -.441E+02 0.514E+00 -.332E+01 0.213E+00 -.108E-03 0.107E-02 0.894E-04
0.119E+02 0.426E+02 -.253E+02 -.121E+02 -.453E+02 0.271E+02 0.188E+00 0.263E+01 -.178E+01 -.472E-04 -.592E-04 0.257E-04
0.443E+02 0.125E+02 0.284E+02 -.468E+02 -.122E+02 -.304E+02 0.244E+01 -.230E+00 0.200E+01 -.357E-04 -.528E-04 0.613E-04
-.336E+02 0.268E+02 0.331E+02 0.352E+02 -.285E+02 -.353E+02 -.156E+01 0.161E+01 0.229E+01 0.539E-04 -.889E-04 0.590E-05
-.419E+02 0.128E+01 -.318E+02 0.436E+02 -.774E+00 0.343E+02 -.176E+01 -.515E+00 -.255E+01 0.591E-04 -.434E-04 0.481E-04
0.479E+02 0.344E+01 -.210E+02 -.511E+02 -.397E+01 0.215E+02 0.312E+01 0.547E+00 -.519E+00 -.244E-04 0.439E-05 0.276E-04
-.129E+02 -.124E+02 -.466E+02 0.145E+02 0.130E+02 0.492E+02 -.161E+01 -.647E+00 -.263E+01 -.167E-05 0.360E-04 0.415E-04
0.300E+02 -.232E+02 0.232E+02 -.329E+02 0.239E+02 -.238E+02 0.302E+01 -.652E+00 0.601E+00 0.309E-04 0.109E-03 0.151E-04
-.246E+02 -.266E+02 0.289E+02 0.265E+02 0.280E+02 -.311E+02 -.188E+01 -.136E+01 0.211E+01 -.263E-04 0.956E-04 0.590E-05
-.216E+02 -.290E+02 -.243E+02 0.224E+02 0.301E+02 0.270E+02 -.782E+00 -.106E+01 -.269E+01 -.323E-04 0.896E-04 -.187E-05
-.633E+02 -.706E+02 -.571E+01 0.698E+02 0.753E+02 0.557E+01 -.661E+01 -.481E+01 0.112E+00 -.165E-03 -.303E-04 0.314E-04
-----------------------------------------------------------------------------------------------
-.180E+02 -.147E+02 -.295E+02 -.853E-13 -.284E-13 0.107E-13 0.180E+02 0.147E+02 0.295E+02 -.225E-03 0.616E-03 0.233E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67838 2.40972 4.72877 0.020343 0.041708 -0.007042
5.51582 4.75260 3.67552 0.004717 0.024492 -0.019232
3.31630 3.79578 6.58838 0.034086 0.048271 0.027306
2.68834 6.44373 6.19331 0.154898 0.103429 0.028849
3.28366 2.49045 5.59518 -0.002037 -0.019301 -0.007684
5.98497 3.31539 4.30355 -0.028548 -0.033282 0.015157
2.63938 5.15342 7.22528 -0.017681 -0.034092 0.046555
5.30426 6.38156 3.74083 -0.043276 -0.001157 -0.044731
3.19535 1.25934 6.42427 0.006175 -0.010975 -0.001013
2.13267 2.59946 4.65732 -0.003809 -0.005977 -0.022236
6.71307 2.56763 3.24583 -0.007003 -0.007793 0.040557
6.82361 3.56300 5.51182 0.015047 -0.009716 -0.019908
1.19875 4.89472 7.46542 -0.041639 0.015769 0.019607
3.40230 5.46460 8.46672 -0.016956 -0.021133 0.006340
3.87689 6.70091 3.44879 0.066990 0.013260 -0.012948
6.19554 7.02853 2.73987 0.023071 0.026285 -0.029353
5.66111 6.90681 5.09987 -0.030410 -0.017113 0.012671
3.49045 6.99751 6.19986 -0.133969 -0.112675 -0.032894
-----------------------------------------------------------------------------------
total drift: -0.016308 0.003229 0.010761
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4109430155 eV
energy without entropy= -90.4262709077 energy(sigma->0) = -90.41605231
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.970 0.005 4.213
2 1.232 2.981 0.005 4.217
3 1.234 2.978 0.004 4.217
4 1.246 2.942 0.010 4.198
5 0.671 0.957 0.307 1.936
6 0.671 0.957 0.308 1.935
7 0.674 0.962 0.301 1.937
8 0.687 0.978 0.206 1.870
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.150 0.001 0.000 0.151
16 0.151 0.001 0.000 0.152
17 0.151 0.001 0.000 0.151
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.74 1.15 26.05
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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): 147.880
User time (sec): 146.637
System time (sec): 1.244
Elapsed time (sec): 147.986
Maximum memory used (kb): 888292.
Average memory used (kb): N/A
Minor page faults: 173402
Major page faults: 0
Voluntary context switches: 2140