./iterations/neb0_image01_iter212_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 06:23:14
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 0.463 0.257 0.478- 5 1.64 6 1.64
2 0.556 0.477 0.351- 6 1.64 8 1.65
3 0.323 0.374 0.678- 7 1.64 5 1.65
4 0.270 0.638 0.626- 18 0.97 7 1.65
5 0.327 0.251 0.569- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.597 0.337 0.426- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.255 0.513 0.733- 13 1.49 14 1.49 3 1.64 4 1.65
8 0.539 0.641 0.360- 15 1.48 16 1.49 17 1.50 2 1.65
9 0.329 0.123 0.644- 5 1.49
10 0.210 0.259 0.478- 5 1.49
11 0.665 0.251 0.328- 6 1.48
12 0.684 0.369 0.543- 6 1.49
13 0.108 0.494 0.750- 7 1.49
14 0.324 0.543 0.862- 7 1.49
15 0.404 0.679 0.313- 8 1.48
16 0.644 0.707 0.278- 8 1.49
17 0.554 0.685 0.503- 8 1.50
18 0.358 0.676 0.612- 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)
0.463419810 0.257076260 0.478172000
0.556061030 0.477076700 0.350614490
0.322978430 0.374011350 0.677654350
0.269515650 0.637619720 0.626251520
0.327329520 0.250592530 0.568911470
0.596648320 0.337164870 0.426421300
0.254619810 0.512618250 0.733175010
0.539281250 0.640567750 0.360365270
0.329286600 0.122659460 0.644296420
0.210118810 0.259385580 0.477598670
0.665333550 0.250578700 0.327746220
0.683634680 0.368978220 0.543020700
0.108206650 0.493997130 0.750407030
0.323564300 0.542862450 0.861523070
0.404077560 0.678848620 0.312578630
0.643860040 0.707294930 0.277544770
0.554395420 0.685263080 0.503141690
0.357754460 0.675922180 0.611635270
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)
0.46341981 0.25707626 0.47817200
0.55606103 0.47707670 0.35061449
0.32297843 0.37401135 0.67765435
0.26951565 0.63761972 0.62625152
0.32732952 0.25059253 0.56891147
0.59664832 0.33716487 0.42642130
0.25461981 0.51261825 0.73317501
0.53928125 0.64056775 0.36036527
0.32928660 0.12265946 0.64429642
0.21011881 0.25938558 0.47759867
0.66533355 0.25057870 0.32774622
0.68363468 0.36897822 0.54302070
0.10820665 0.49399713 0.75040703
0.32356430 0.54286245 0.86152307
0.40407756 0.67884862 0.31257863
0.64386004 0.70729493 0.27754477
0.55439542 0.68526308 0.50314169
0.35775446 0.67592218 0.61163527
position of ions in cartesian coordinates (Angst):
4.63419810 2.57076260 4.78172000
5.56061030 4.77076700 3.50614490
3.22978430 3.74011350 6.77654350
2.69515650 6.37619720 6.26251520
3.27329520 2.50592530 5.68911470
5.96648320 3.37164870 4.26421300
2.54619810 5.12618250 7.33175010
5.39281250 6.40567750 3.60365270
3.29286600 1.22659460 6.44296420
2.10118810 2.59385580 4.77598670
6.65333550 2.50578700 3.27746220
6.83634680 3.68978220 5.43020700
1.08206650 4.93997130 7.50407030
3.23564300 5.42862450 8.61523070
4.04077560 6.78848620 3.12578630
6.43860040 7.07294930 2.77544770
5.54395420 6.85263080 5.03141690
3.57754460 6.75922180 6.11635270
--------------------------------------------------------------------------------------------------------
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 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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 1340
Maximum index for augmentation-charges 4059 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3657049E+03 (-0.1430008E+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 = 837.12870340
-Hartree energ DENC = -2631.46507154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85844165
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00135704
eigenvalues EBANDS = -272.54334321
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.70490533 eV
energy without entropy = 365.70354829 energy(sigma->0) = 365.70445299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3624707E+03 (-0.3494317E+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 = 837.12870340
-Hartree energ DENC = -2631.46507154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85844165
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00208627
eigenvalues EBANDS = -635.01473362
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.23424415 eV
energy without entropy = 3.23215788 energy(sigma->0) = 3.23354873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.9867009E+02 (-0.9832565E+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 = 837.12870340
-Hartree energ DENC = -2631.46507154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85844165
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02140200
eigenvalues EBANDS = -733.70413735
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.43584385 eV
energy without entropy = -95.45724585 energy(sigma->0) = -95.44297785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4796146E+01 (-0.4784443E+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 = 837.12870340
-Hartree energ DENC = -2631.46507154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85844165
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03144277
eigenvalues EBANDS = -738.51032382
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.23198955 eV
energy without entropy = -100.26343231 energy(sigma->0) = -100.24247047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9567443E-01 (-0.9562447E-01)
number of electron 49.9999931 magnetization
augmentation part 2.6715239 magnetization
Broyden mixing:
rms(total) = 0.22230E+01 rms(broyden)= 0.22220E+01
rms(prec ) = 0.27328E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.12870340
-Hartree energ DENC = -2631.46507154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85844165
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03102566
eigenvalues EBANDS = -738.60558114
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.32766397 eV
energy without entropy = -100.35868964 energy(sigma->0) = -100.33800586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8632307E+01 (-0.3089110E+01)
number of electron 49.9999940 magnetization
augmentation part 2.1088900 magnetization
Broyden mixing:
rms(total) = 0.11680E+01 rms(broyden)= 0.11676E+01
rms(prec ) = 0.13004E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1696
1.1696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.12870340
-Hartree energ DENC = -2734.39617588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.63108912
PAW double counting = 3107.56520303 -3045.97933689
entropy T*S EENTRO = 0.02529399
eigenvalues EBANDS = -632.30528446
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.69535649 eV
energy without entropy = -91.72065048 energy(sigma->0) = -91.70378782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8084893E+00 (-0.1829856E+00)
number of electron 49.9999941 magnetization
augmentation part 2.0219799 magnetization
Broyden mixing:
rms(total) = 0.48408E+00 rms(broyden)= 0.48401E+00
rms(prec ) = 0.58908E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2651
1.1410 1.3892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.12870340
-Hartree energ DENC = -2760.56851231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.72714312
PAW double counting = 4736.20861995 -4674.73414538
entropy T*S EENTRO = 0.02354317
eigenvalues EBANDS = -607.30737033
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.88686718 eV
energy without entropy = -90.91041035 energy(sigma->0) = -90.89471491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3761643E+00 (-0.5538967E-01)
number of electron 49.9999941 magnetization
augmentation part 2.0450225 magnetization
Broyden mixing:
rms(total) = 0.16690E+00 rms(broyden)= 0.16689E+00
rms(prec ) = 0.22603E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4686
2.2012 1.1022 1.1022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.12870340
-Hartree energ DENC = -2775.43022567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.96743237
PAW double counting = 5456.19827279 -5394.72546496
entropy T*S EENTRO = 0.02109473
eigenvalues EBANDS = -593.30566672
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.51070287 eV
energy without entropy = -90.53179760 energy(sigma->0) = -90.51773445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8220646E-01 (-0.1318329E-01)
number of electron 49.9999941 magnetization
augmentation part 2.0484247 magnetization
Broyden mixing:
rms(total) = 0.42293E-01 rms(broyden)= 0.42270E-01
rms(prec ) = 0.83347E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5353
2.3936 1.1101 1.1101 1.5275
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.12870340
-Hartree energ DENC = -2791.17157173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.98933148
PAW double counting = 5762.19350184 -5700.77613387
entropy T*S EENTRO = 0.02010992
eigenvalues EBANDS = -578.44758865
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42849641 eV
energy without entropy = -90.44860634 energy(sigma->0) = -90.43519972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.4496615E-02 (-0.4756275E-02)
number of electron 49.9999942 magnetization
augmentation part 2.0373125 magnetization
Broyden mixing:
rms(total) = 0.32440E-01 rms(broyden)= 0.32426E-01
rms(prec ) = 0.53983E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5472
2.2747 2.2747 0.9257 1.1304 1.1304
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.12870340
-Hartree energ DENC = -2799.87695266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36356795
PAW double counting = 5800.98343937 -5739.58150700
entropy T*S EENTRO = 0.01951338
eigenvalues EBANDS = -570.09591544
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42399980 eV
energy without entropy = -90.44351318 energy(sigma->0) = -90.43050426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4151411E-02 (-0.8069167E-03)
number of electron 49.9999941 magnetization
augmentation part 2.0410403 magnetization
Broyden mixing:
rms(total) = 0.11822E-01 rms(broyden)= 0.11819E-01
rms(prec ) = 0.30474E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5499
2.6621 1.9751 1.0064 1.2231 1.2164 1.2164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.12870340
-Hartree energ DENC = -2800.42510381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28795483
PAW double counting = 5742.16214451 -5680.72429880
entropy T*S EENTRO = 0.01919006
eigenvalues EBANDS = -569.51189261
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42815121 eV
energy without entropy = -90.44734127 energy(sigma->0) = -90.43454790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.3350651E-02 (-0.6541035E-03)
number of electron 49.9999941 magnetization
augmentation part 2.0446768 magnetization
Broyden mixing:
rms(total) = 0.13415E-01 rms(broyden)= 0.13407E-01
rms(prec ) = 0.23276E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5087
2.6094 2.6094 0.9580 1.1289 1.1289 1.0632 1.0632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.12870340
-Hartree energ DENC = -2802.95217938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36947631
PAW double counting = 5745.86008385 -5684.41255019
entropy T*S EENTRO = 0.01877618
eigenvalues EBANDS = -567.07896324
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43150186 eV
energy without entropy = -90.45027804 energy(sigma->0) = -90.43776058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.2452508E-02 (-0.1687128E-03)
number of electron 49.9999941 magnetization
augmentation part 2.0425132 magnetization
Broyden mixing:
rms(total) = 0.76170E-02 rms(broyden)= 0.76151E-02
rms(prec ) = 0.14596E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6312
3.2548 2.5815 1.9074 0.9252 1.0856 1.0856 1.1049 1.1049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.12870340
-Hartree energ DENC = -2803.93010074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36802815
PAW double counting = 5731.27809963 -5669.82948635
entropy T*S EENTRO = 0.01871688
eigenvalues EBANDS = -566.10306654
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43395437 eV
energy without entropy = -90.45267125 energy(sigma->0) = -90.44019333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3205982E-02 (-0.1511892E-03)
number of electron 49.9999941 magnetization
augmentation part 2.0411029 magnetization
Broyden mixing:
rms(total) = 0.72454E-02 rms(broyden)= 0.72423E-02
rms(prec ) = 0.10448E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6980
4.3018 2.4209 2.4209 1.1549 1.1549 1.0508 0.8782 0.9496 0.9496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.12870340
-Hartree energ DENC = -2805.36570080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40358985
PAW double counting = 5740.11558597 -5678.66692640
entropy T*S EENTRO = 0.01851991
eigenvalues EBANDS = -564.70608347
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43716035 eV
energy without entropy = -90.45568026 energy(sigma->0) = -90.44333365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1576822E-02 (-0.2854548E-04)
number of electron 49.9999941 magnetization
augmentation part 2.0403389 magnetization
Broyden mixing:
rms(total) = 0.56849E-02 rms(broyden)= 0.56842E-02
rms(prec ) = 0.79939E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7246
4.8582 2.5022 2.5022 1.0711 1.0711 1.1705 1.1096 1.1096 0.9258 0.9258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.12870340
-Hartree energ DENC = -2805.86318056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41771982
PAW double counting = 5743.15403706 -5681.70738982
entropy T*S EENTRO = 0.01840293
eigenvalues EBANDS = -564.22218119
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43873717 eV
energy without entropy = -90.45714010 energy(sigma->0) = -90.44487148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1396652E-02 (-0.1159602E-03)
number of electron 49.9999941 magnetization
augmentation part 2.0426599 magnetization
Broyden mixing:
rms(total) = 0.39510E-02 rms(broyden)= 0.39446E-02
rms(prec ) = 0.54964E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8352
5.8879 2.8115 2.6040 1.7742 1.0327 1.0327 1.1144 1.1144 0.9751 0.9751
0.8649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.12870340
-Hartree energ DENC = -2805.75485587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40124149
PAW double counting = 5736.48288688 -5675.03187570
entropy T*S EENTRO = 0.01838571
eigenvalues EBANDS = -564.31977092
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44013382 eV
energy without entropy = -90.45851953 energy(sigma->0) = -90.44626239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.7999067E-03 (-0.1465931E-04)
number of electron 49.9999941 magnetization
augmentation part 2.0425469 magnetization
Broyden mixing:
rms(total) = 0.33197E-02 rms(broyden)= 0.33195E-02
rms(prec ) = 0.41294E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8614
6.4024 3.0190 2.3292 2.3292 1.0380 1.0380 1.1334 1.1334 1.0250 1.0250
0.9963 0.8680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.12870340
-Hartree energ DENC = -2805.81671665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39998164
PAW double counting = 5737.53976324 -5676.08985006
entropy T*S EENTRO = 0.01840292
eigenvalues EBANDS = -564.25636942
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44093373 eV
energy without entropy = -90.45933665 energy(sigma->0) = -90.44706803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.3276908E-03 (-0.8730459E-05)
number of electron 49.9999941 magnetization
augmentation part 2.0424803 magnetization
Broyden mixing:
rms(total) = 0.18077E-02 rms(broyden)= 0.18071E-02
rms(prec ) = 0.22991E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9500
7.0468 3.5699 2.5259 2.2332 1.7723 1.0698 1.0698 1.1385 1.1385 1.0084
1.0084 0.8840 0.8840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.12870340
-Hartree energ DENC = -2805.76110949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39512333
PAW double counting = 5737.96974005 -5676.51905596
entropy T*S EENTRO = 0.01837650
eigenvalues EBANDS = -564.30819044
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44126142 eV
energy without entropy = -90.45963792 energy(sigma->0) = -90.44738692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.1825769E-03 (-0.9392227E-05)
number of electron 49.9999941 magnetization
augmentation part 2.0416739 magnetization
Broyden mixing:
rms(total) = 0.98432E-03 rms(broyden)= 0.98240E-03
rms(prec ) = 0.12356E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9187
7.2067 3.9957 2.6182 2.1508 1.7375 1.0599 1.0599 1.1102 1.1102 1.1064
1.1064 0.9762 0.8250 0.7986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.12870340
-Hartree energ DENC = -2805.83869201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40066336
PAW double counting = 5742.33726720 -5680.88783530
entropy T*S EENTRO = 0.01836265
eigenvalues EBANDS = -564.23506450
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44144400 eV
energy without entropy = -90.45980665 energy(sigma->0) = -90.44756488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.2570247E-04 (-0.8328510E-06)
number of electron 49.9999941 magnetization
augmentation part 2.0417222 magnetization
Broyden mixing:
rms(total) = 0.87190E-03 rms(broyden)= 0.87182E-03
rms(prec ) = 0.10610E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9121
7.3580 4.0408 2.5858 2.1234 2.1234 1.0975 1.0975 1.1597 1.1597 1.1979
1.1979 0.9766 0.8903 0.8370 0.8370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.12870340
-Hartree energ DENC = -2805.82087165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39957418
PAW double counting = 5741.57331336 -5680.12367526
entropy T*S EENTRO = 0.01837399
eigenvalues EBANDS = -564.25203892
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44146970 eV
energy without entropy = -90.45984368 energy(sigma->0) = -90.44759436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 404
total energy-change (2. order) :-0.4293866E-04 (-0.8205362E-06)
number of electron 49.9999941 magnetization
augmentation part 2.0417935 magnetization
Broyden mixing:
rms(total) = 0.60888E-03 rms(broyden)= 0.60877E-03
rms(prec ) = 0.77120E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9077
7.5250 4.2957 2.6041 2.6041 2.1494 1.0921 1.0921 1.3619 1.0135 1.0135
1.1010 1.1010 0.9350 0.9350 0.8953 0.8042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.12870340
-Hartree energ DENC = -2805.81189000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39942154
PAW double counting = 5740.37233558 -5678.92268268
entropy T*S EENTRO = 0.01838616
eigenvalues EBANDS = -564.26093783
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44151264 eV
energy without entropy = -90.45989879 energy(sigma->0) = -90.44764136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1060724E-04 (-0.3947004E-06)
number of electron 49.9999941 magnetization
augmentation part 2.0418342 magnetization
Broyden mixing:
rms(total) = 0.29807E-03 rms(broyden)= 0.29796E-03
rms(prec ) = 0.37705E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9152
7.6681 4.5912 2.8888 2.7611 2.0553 1.6169 1.1015 1.1015 1.0996 1.0996
1.1181 1.1181 0.9194 0.9194 0.8819 0.8819 0.7355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.12870340
-Hartree energ DENC = -2805.80274869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39893886
PAW double counting = 5739.99246591 -5678.54268744
entropy T*S EENTRO = 0.01837813
eigenvalues EBANDS = -564.26972461
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44152324 eV
energy without entropy = -90.45990137 energy(sigma->0) = -90.44764929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 458
total energy-change (2. order) :-0.4388703E-05 (-0.5272363E-06)
number of electron 49.9999941 magnetization
augmentation part 2.0418342 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.12870340
-Hartree energ DENC = -2805.79561696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39847893
PAW double counting = 5739.80780057 -5678.35785156
entropy T*S EENTRO = 0.01836764
eigenvalues EBANDS = -564.27656085
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44152763 eV
energy without entropy = -90.45989527 energy(sigma->0) = -90.44765018
--------------------------------------------------------------------------------------------------------
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 -79.7311 2 -79.7426 3 -79.6560 4 -79.5917 5 -93.1288
6 -93.1341 7 -92.9307 8 -92.9070 9 -39.6714 10 -39.6650
11 -39.6804 12 -39.6588 13 -39.5909 14 -39.5356 15 -39.8268
16 -39.8384 17 -39.9543 18 -43.8614
E-fermi : -5.8255 XC(G=0): -2.6583 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2074 2.00000
2 -24.0191 2.00000
3 -23.6820 2.00000
4 -23.3655 2.00000
5 -14.1376 2.00000
6 -13.3972 2.00000
7 -12.6549 2.00000
8 -11.6160 2.00000
9 -10.6176 2.00000
10 -9.7260 2.00000
11 -9.4827 2.00000
12 -9.2537 2.00000
13 -9.0545 2.00000
14 -8.6122 2.00000
15 -8.4620 2.00000
16 -8.2259 2.00000
17 -7.9526 2.00000
18 -7.7772 2.00000
19 -7.1448 2.00000
20 -6.8929 2.00000
21 -6.7506 2.00000
22 -6.5699 2.00000
23 -6.3326 2.00197
24 -6.2069 2.02132
25 -5.9837 1.97560
26 -0.0239 0.00000
27 0.0346 0.00000
28 0.5298 0.00000
29 0.6634 0.00000
30 0.7176 0.00000
31 1.0822 0.00000
32 1.3740 0.00000
33 1.4965 0.00000
34 1.6396 0.00000
35 1.6426 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2079 2.00000
2 -24.0196 2.00000
3 -23.6825 2.00000
4 -23.3659 2.00000
5 -14.1378 2.00000
6 -13.3975 2.00000
7 -12.6554 2.00000
8 -11.6164 2.00000
9 -10.6172 2.00000
10 -9.7258 2.00000
11 -9.4853 2.00000
12 -9.2541 2.00000
13 -9.0543 2.00000
14 -8.6126 2.00000
15 -8.4620 2.00000
16 -8.2255 2.00000
17 -7.9537 2.00000
18 -7.7780 2.00000
19 -7.1470 2.00000
20 -6.8948 2.00000
21 -6.7512 2.00000
22 -6.5710 2.00000
23 -6.3348 2.00188
24 -6.2013 2.02317
25 -5.9896 1.99021
26 0.0072 0.00000
27 0.1270 0.00000
28 0.5809 0.00000
29 0.6689 0.00000
30 0.7732 0.00000
31 0.9283 0.00000
32 1.2324 0.00000
33 1.4299 0.00000
34 1.6315 0.00000
35 1.6959 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2079 2.00000
2 -24.0196 2.00000
3 -23.6825 2.00000
4 -23.3659 2.00000
5 -14.1375 2.00000
6 -13.3974 2.00000
7 -12.6563 2.00000
8 -11.6167 2.00000
9 -10.6156 2.00000
10 -9.7269 2.00000
11 -9.4835 2.00000
12 -9.2544 2.00000
13 -9.0543 2.00000
14 -8.6110 2.00000
15 -8.4655 2.00000
16 -8.2277 2.00000
17 -7.9567 2.00000
18 -7.7772 2.00000
19 -7.1438 2.00000
20 -6.8951 2.00000
21 -6.7556 2.00000
22 -6.5692 2.00000
23 -6.3292 2.00213
24 -6.2069 2.02134
25 -5.9792 1.96328
26 -0.0080 0.00000
27 0.0750 0.00000
28 0.5014 0.00000
29 0.6503 0.00000
30 0.9631 0.00000
31 0.9681 0.00000
32 1.0711 0.00000
33 1.4095 0.00000
34 1.5670 0.00000
35 1.7101 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2079 2.00000
2 -24.0197 2.00000
3 -23.6826 2.00000
4 -23.3658 2.00000
5 -14.1379 2.00000
6 -13.3972 2.00000
7 -12.6555 2.00000
8 -11.6168 2.00000
9 -10.6175 2.00000
10 -9.7266 2.00000
11 -9.4839 2.00000
12 -9.2558 2.00000
13 -9.0527 2.00000
14 -8.6109 2.00000
15 -8.4626 2.00000
16 -8.2275 2.00000
17 -7.9539 2.00000
18 -7.7777 2.00000
19 -7.1464 2.00000
20 -6.8913 2.00000
21 -6.7518 2.00000
22 -6.5697 2.00000
23 -6.3347 2.00188
24 -6.2092 2.02062
25 -5.9843 1.97702
26 0.0016 0.00000
27 0.1511 0.00000
28 0.4721 0.00000
29 0.6605 0.00000
30 0.7850 0.00000
31 1.0067 0.00000
32 1.1548 0.00000
33 1.4157 0.00000
34 1.5971 0.00000
35 1.6758 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2079 2.00000
2 -24.0196 2.00000
3 -23.6825 2.00000
4 -23.3659 2.00000
5 -14.1375 2.00000
6 -13.3973 2.00000
7 -12.6564 2.00000
8 -11.6165 2.00000
9 -10.6150 2.00000
10 -9.7262 2.00000
11 -9.4856 2.00000
12 -9.2543 2.00000
13 -9.0536 2.00000
14 -8.6109 2.00000
15 -8.4653 2.00000
16 -8.2270 2.00000
17 -7.9571 2.00000
18 -7.7772 2.00000
19 -7.1456 2.00000
20 -6.8958 2.00000
21 -6.7551 2.00000
22 -6.5695 2.00000
23 -6.3307 2.00206
24 -6.2006 2.02339
25 -5.9840 1.97625
26 0.0245 0.00000
27 0.1296 0.00000
28 0.5783 0.00000
29 0.7241 0.00000
30 0.8456 0.00000
31 1.0306 0.00000
32 1.2016 0.00000
33 1.2659 0.00000
34 1.4556 0.00000
35 1.5381 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2079 2.00000
2 -24.0195 2.00000
3 -23.6825 2.00000
4 -23.3659 2.00000
5 -14.1377 2.00000
6 -13.3970 2.00000
7 -12.6565 2.00000
8 -11.6168 2.00000
9 -10.6151 2.00000
10 -9.7270 2.00000
11 -9.4840 2.00000
12 -9.2563 2.00000
13 -9.0521 2.00000
14 -8.6092 2.00000
15 -8.4658 2.00000
16 -8.2289 2.00000
17 -7.9574 2.00000
18 -7.7770 2.00000
19 -7.1448 2.00000
20 -6.8923 2.00000
21 -6.7558 2.00000
22 -6.5681 2.00000
23 -6.3310 2.00205
24 -6.2084 2.02087
25 -5.9788 1.96205
26 0.0275 0.00000
27 0.1451 0.00000
28 0.5316 0.00000
29 0.6704 0.00000
30 0.8213 0.00000
31 1.0031 0.00000
32 1.1070 0.00000
33 1.2958 0.00000
34 1.4468 0.00000
35 1.7647 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2077 2.00000
2 -24.0196 2.00000
3 -23.6825 2.00000
4 -23.3660 2.00000
5 -14.1380 2.00000
6 -13.3972 2.00000
7 -12.6556 2.00000
8 -11.6165 2.00000
9 -10.6168 2.00000
10 -9.7259 2.00000
11 -9.4857 2.00000
12 -9.2558 2.00000
13 -9.0520 2.00000
14 -8.6107 2.00000
15 -8.4623 2.00000
16 -8.2267 2.00000
17 -7.9544 2.00000
18 -7.7780 2.00000
19 -7.1482 2.00000
20 -6.8921 2.00000
21 -6.7513 2.00000
22 -6.5699 2.00000
23 -6.3362 2.00182
24 -6.2027 2.02271
25 -5.9891 1.98904
26 0.0185 0.00000
27 0.2277 0.00000
28 0.6147 0.00000
29 0.6619 0.00000
30 0.8027 0.00000
31 0.9919 0.00000
32 1.1819 0.00000
33 1.2667 0.00000
34 1.3875 0.00000
35 1.5774 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2076 2.00000
2 -24.0192 2.00000
3 -23.6820 2.00000
4 -23.3655 2.00000
5 -14.1375 2.00000
6 -13.3969 2.00000
7 -12.6563 2.00000
8 -11.6162 2.00000
9 -10.6143 2.00000
10 -9.7260 2.00000
11 -9.4858 2.00000
12 -9.2558 2.00000
13 -9.0510 2.00000
14 -8.6087 2.00000
15 -8.4652 2.00000
16 -8.2277 2.00000
17 -7.9574 2.00000
18 -7.7766 2.00000
19 -7.1461 2.00000
20 -6.8925 2.00000
21 -6.7550 2.00000
22 -6.5680 2.00000
23 -6.3317 2.00201
24 -6.2014 2.02312
25 -5.9832 1.97420
26 0.0552 0.00000
27 0.1984 0.00000
28 0.5721 0.00000
29 0.6744 0.00000
30 0.9522 0.00000
31 1.0802 0.00000
32 1.1356 0.00000
33 1.2837 0.00000
34 1.4097 0.00000
35 1.5152 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
13.687 -16.772 -0.036 -0.019 0.002 0.045 0.024 -0.002
-16.772 20.580 0.046 0.024 -0.002 -0.058 -0.031 0.003
-0.036 0.046 -10.252 0.016 -0.039 12.664 -0.022 0.052
-0.019 0.024 0.016 -10.264 0.066 -0.022 12.681 -0.089
0.002 -0.002 -0.039 0.066 -10.352 0.052 -0.089 12.799
0.045 -0.058 12.664 -0.022 0.052 -15.563 0.029 -0.071
0.024 -0.031 -0.022 12.681 -0.089 0.029 -15.586 0.119
-0.002 0.003 0.052 -0.089 12.799 -0.071 0.119 -15.744
total augmentation occupancy for first ion, spin component: 1
3.023 0.580 0.124 0.066 -0.006 0.050 0.027 -0.002
0.580 0.141 0.116 0.062 -0.005 0.023 0.012 -0.001
0.124 0.116 2.265 -0.032 0.080 0.275 -0.022 0.054
0.066 0.062 -0.032 2.303 -0.134 -0.022 0.295 -0.091
-0.006 -0.005 0.080 -0.134 2.471 0.054 -0.091 0.413
0.050 0.023 0.275 -0.022 0.054 0.038 -0.006 0.015
0.027 0.012 -0.022 0.295 -0.091 -0.006 0.044 -0.026
-0.002 -0.001 0.054 -0.091 0.413 0.015 -0.026 0.078
------------------------ 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 -8.41880 861.66973 -16.12425 -43.54614 -74.59032 -602.39753
Hartree 718.19472 1316.34286 771.27489 -47.37467 -39.07528 -425.66433
E(xc) -204.13164 -203.62166 -204.41046 0.06977 -0.07260 -0.37084
Local -1283.10385 -2736.84870 -1348.89732 97.62299 109.03917 1012.19025
n-local 17.15183 16.50761 16.03407 0.31243 -0.69372 -0.30209
augment 6.82400 6.77360 8.14073 -0.49446 0.31686 0.65394
Kinetic 743.10655 728.79957 763.38336 -6.68343 4.99372 15.87843
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8441451 -2.8439318 -3.0659275 -0.0935131 -0.0821699 -0.0121660
in kB -4.5568249 -4.5564830 -4.9121596 -0.1498246 -0.1316507 -0.0194921
external PRESSURE = -4.6751558 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.272E+02 0.164E+03 0.559E+02 0.278E+02 -.179E+03 -.638E+02 -.609E+00 0.147E+02 0.785E+01 -.388E-04 -.381E-04 0.546E-03
-.531E+02 -.351E+02 0.142E+03 0.486E+02 0.298E+02 -.160E+03 0.454E+01 0.530E+01 0.172E+02 0.443E-03 0.279E-03 0.496E-03
0.131E+02 0.595E+02 -.134E+03 -.604E+00 -.625E+02 0.145E+03 -.124E+02 0.280E+01 -.109E+02 0.897E-04 -.266E-03 0.189E-03
0.102E+03 -.164E+03 0.266E+02 -.136E+03 0.172E+03 -.416E+02 0.338E+02 -.889E+01 0.150E+02 -.709E-03 0.648E-03 0.289E-04
0.107E+03 0.134E+03 0.117E+00 -.110E+03 -.137E+03 -.486E+00 0.277E+01 0.256E+01 0.498E+00 -.252E-03 -.137E-03 0.456E-03
-.156E+03 0.660E+02 0.155E+02 0.160E+03 -.670E+02 -.148E+02 -.379E+01 0.102E+01 -.684E+00 0.668E-03 -.109E-02 0.707E-03
0.852E+02 -.315E+02 -.142E+03 -.866E+02 0.329E+02 0.145E+03 0.134E+01 -.126E+01 -.254E+01 -.849E-04 0.622E-03 -.278E-03
-.208E+02 -.144E+03 0.393E+02 0.201E+02 0.147E+03 -.394E+02 0.704E+00 -.313E+01 0.138E+00 -.113E-03 0.161E-02 0.773E-04
0.818E+01 0.444E+02 -.231E+02 -.814E+01 -.472E+02 0.247E+02 -.415E-01 0.275E+01 -.163E+01 -.433E-04 -.903E-04 0.727E-04
0.441E+02 0.133E+02 0.276E+02 -.467E+02 -.131E+02 -.295E+02 0.248E+01 -.183E+00 0.195E+01 -.612E-04 -.291E-04 0.650E-04
-.322E+02 0.304E+02 0.308E+02 0.337E+02 -.323E+02 -.330E+02 -.150E+01 0.188E+01 0.216E+01 0.765E-04 -.123E-03 -.346E-04
-.418E+02 -.520E+00 -.307E+02 0.436E+02 0.119E+01 0.332E+02 -.185E+01 -.660E+00 -.247E+01 0.735E-04 -.297E-04 0.115E-03
0.483E+02 0.140E+01 -.184E+02 -.514E+02 -.178E+01 0.188E+02 0.315E+01 0.386E+00 -.378E+00 -.545E-04 0.413E-04 0.233E-04
-.102E+02 -.127E+02 -.461E+02 0.117E+02 0.134E+02 0.489E+02 -.146E+01 -.633E+00 -.273E+01 0.533E-05 0.669E-04 0.473E-04
0.290E+02 -.238E+02 0.235E+02 -.319E+02 0.246E+02 -.246E+02 0.290E+01 -.810E+00 0.102E+01 -.840E-05 0.110E-03 -.434E-05
-.279E+02 -.268E+02 0.242E+02 0.301E+02 0.282E+02 -.260E+02 -.219E+01 -.140E+01 0.174E+01 0.360E-05 0.113E-03 -.454E-04
-.173E+02 -.285E+02 -.248E+02 0.176E+02 0.294E+02 0.276E+02 -.382E+00 -.899E+00 -.279E+01 -.209E-04 0.107E-03 0.591E-04
-.711E+02 -.567E+02 0.837E+01 0.785E+02 0.601E+02 -.975E+01 -.734E+01 -.341E+01 0.140E+01 -.531E-03 -.121E-03 0.117E-03
-----------------------------------------------------------------------------------------------
-.201E+02 -.101E+02 -.248E+02 -.284E-13 -.568E-13 -.782E-13 0.201E+02 0.101E+02 0.248E+02 -.557E-03 0.167E-02 0.264E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.63420 2.57076 4.78172 0.059049 0.006042 -0.033652
5.56061 4.77077 3.50614 0.005889 0.010204 -0.000978
3.22978 3.74011 6.77654 0.075149 -0.240619 -0.144537
2.69516 6.37620 6.26252 0.035165 0.031499 -0.037666
3.27330 2.50593 5.68911 -0.056651 0.106881 0.129210
5.96648 3.37165 4.26421 0.019778 0.038938 -0.017278
2.54620 5.12618 7.33175 -0.053669 0.085774 0.085476
5.39281 6.40568 3.60365 0.057377 -0.015647 0.030880
3.29287 1.22659 6.44296 -0.001938 -0.024028 0.009095
2.10119 2.59386 4.77599 -0.033807 -0.001416 -0.005066
6.65334 2.50579 3.27746 -0.000282 -0.033903 -0.027202
6.83635 3.68978 5.43021 0.007473 0.008559 0.039427
1.08207 4.93997 7.50407 0.003279 0.012718 -0.029402
3.23564 5.42862 8.61523 0.008085 0.011510 0.019515
4.04078 6.78849 3.12579 -0.071629 0.024009 -0.042217
6.43860 7.07295 2.77545 -0.008817 -0.014108 0.031719
5.54395 6.85263 5.03142 -0.007401 0.001524 -0.025558
3.57754 6.75922 6.11635 -0.037050 -0.007937 0.018231
-----------------------------------------------------------------------------------
total drift: 0.018600 -0.001694 0.012491
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4415276332 eV
energy without entropy= -90.4598952733 energy(sigma->0) = -90.44765018
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.234 2.981 0.005 4.220
2 1.234 2.974 0.005 4.213
3 1.235 2.975 0.005 4.215
4 1.245 2.944 0.010 4.200
5 0.671 0.957 0.308 1.936
6 0.671 0.959 0.310 1.939
7 0.675 0.964 0.303 1.941
8 0.687 0.978 0.204 1.869
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 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 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.74 1.15 26.07
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 160.933
User time (sec): 160.013
System time (sec): 0.920
Elapsed time (sec): 161.276
Maximum memory used (kb): 888772.
Average memory used (kb): N/A
Minor page faults: 175788
Major page faults: 0
Voluntary context switches: 5843