iterations/neb0_image04_iter148_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 03:23:17
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 0.464 0.247 0.486- 6 1.63 5 1.64
2 0.534 0.497 0.412- 6 1.64 8 1.66
3 0.306 0.353 0.678- 5 1.64 7 1.66
4 0.308 0.594 0.573- 18 0.97 7 1.64
5 0.327 0.229 0.573- 9 1.48 10 1.48 1 1.64 3 1.64
6 0.587 0.345 0.442- 11 1.49 12 1.50 1 1.63 2 1.64
7 0.261 0.510 0.706- 14 1.48 13 1.50 4 1.64 3 1.66
8 0.548 0.662 0.402- 15 1.46 17 1.50 16 1.52 2 1.66
9 0.335 0.105 0.653- 5 1.48
10 0.215 0.222 0.475- 5 1.48
11 0.648 0.285 0.321- 6 1.49
12 0.692 0.348 0.549- 6 1.50
13 0.114 0.522 0.727- 7 1.50
14 0.343 0.554 0.821- 7 1.48
15 0.420 0.733 0.411- 8 1.46
16 0.603 0.691 0.264- 8 1.52
17 0.644 0.709 0.506- 8 1.50
18 0.261 0.668 0.532- 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)
0.463890570 0.246891400 0.485562920
0.533511060 0.496924630 0.412210070
0.306364110 0.352778900 0.677630110
0.307994900 0.593739680 0.572863440
0.326520690 0.229017190 0.572560300
0.587278270 0.344844750 0.442225770
0.261077000 0.509736470 0.705718280
0.547653190 0.661683400 0.402257190
0.335158390 0.104836320 0.653026170
0.215008710 0.221854700 0.475003320
0.648109670 0.284692240 0.320743400
0.691839870 0.347820370 0.549294640
0.113535960 0.521946060 0.726929690
0.342852160 0.554389800 0.821123040
0.420351740 0.732971380 0.411274640
0.603379150 0.690735150 0.264166700
0.644251260 0.709342910 0.506201860
0.261309350 0.668312520 0.532266510
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)
0.46389057 0.24689140 0.48556292
0.53351106 0.49692463 0.41221007
0.30636411 0.35277890 0.67763011
0.30799490 0.59373968 0.57286344
0.32652069 0.22901719 0.57256030
0.58727827 0.34484475 0.44222577
0.26107700 0.50973647 0.70571828
0.54765319 0.66168340 0.40225719
0.33515839 0.10483632 0.65302617
0.21500871 0.22185470 0.47500332
0.64810967 0.28469224 0.32074340
0.69183987 0.34782037 0.54929464
0.11353596 0.52194606 0.72692969
0.34285216 0.55438980 0.82112304
0.42035174 0.73297138 0.41127464
0.60337915 0.69073515 0.26416670
0.64425126 0.70934291 0.50620186
0.26130935 0.66831252 0.53226651
position of ions in cartesian coordinates (Angst):
4.63890570 2.46891400 4.85562920
5.33511060 4.96924630 4.12210070
3.06364110 3.52778900 6.77630110
3.07994900 5.93739680 5.72863440
3.26520690 2.29017190 5.72560300
5.87278270 3.44844750 4.42225770
2.61077000 5.09736470 7.05718280
5.47653190 6.61683400 4.02257190
3.35158390 1.04836320 6.53026170
2.15008710 2.21854700 4.75003320
6.48109670 2.84692240 3.20743400
6.91839870 3.47820370 5.49294640
1.13535960 5.21946060 7.26929690
3.42852160 5.54389800 8.21123040
4.20351740 7.32971380 4.11274640
6.03379150 6.90735150 2.64166700
6.44251260 7.09342910 5.06201860
2.61309350 6.68312520 5.32266510
--------------------------------------------------------------------------------------------------------
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 1339
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 : 640
total energy-change (2. order) : 0.3643555E+03 (-0.1435255E+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 = 980.86348935
-Hartree energ DENC = -2774.39804923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.98774499
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01249370
eigenvalues EBANDS = -274.81005175
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 364.35545765 eV
energy without entropy = 364.36795135 energy(sigma->0) = 364.35962222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 874
total energy-change (2. order) :-0.3631354E+03 (-0.3502500E+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 = 980.86348935
-Hartree energ DENC = -2774.39804923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.98774499
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00953676
eigenvalues EBANDS = -637.96744214
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.22009772 eV
energy without entropy = 1.21056096 energy(sigma->0) = 1.21691880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.9696893E+02 (-0.9663966E+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 = 980.86348935
-Hartree energ DENC = -2774.39804923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.98774499
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01978214
eigenvalues EBANDS = -734.94661833
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.74883309 eV
energy without entropy = -95.76861524 energy(sigma->0) = -95.75542714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4365542E+01 (-0.4354405E+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 = 980.86348935
-Hartree energ DENC = -2774.39804923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.98774499
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02357296
eigenvalues EBANDS = -739.31595093
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.11437487 eV
energy without entropy = -100.13794783 energy(sigma->0) = -100.12223253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8351730E-01 (-0.8348756E-01)
number of electron 49.9999871 magnetization
augmentation part 2.6837242 magnetization
Broyden mixing:
rms(total) = 0.22294E+01 rms(broyden)= 0.22284E+01
rms(prec ) = 0.27427E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 980.86348935
-Hartree energ DENC = -2774.39804923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.98774499
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02305877
eigenvalues EBANDS = -739.39895403
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.19789217 eV
energy without entropy = -100.22095094 energy(sigma->0) = -100.20557843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8672469E+01 (-0.3075622E+01)
number of electron 49.9999892 magnetization
augmentation part 2.1235056 magnetization
Broyden mixing:
rms(total) = 0.11623E+01 rms(broyden)= 0.11620E+01
rms(prec ) = 0.12994E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1749
1.1749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 980.86348935
-Hartree energ DENC = -2878.41254401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.70532986
PAW double counting = 3109.54576774 -3047.97888586
entropy T*S EENTRO = 0.02900081
eigenvalues EBANDS = -631.91273261
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.52542354 eV
energy without entropy = -91.55442434 energy(sigma->0) = -91.53509047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8525444E+00 (-0.1826519E+00)
number of electron 49.9999895 magnetization
augmentation part 2.0357110 magnetization
Broyden mixing:
rms(total) = 0.48302E+00 rms(broyden)= 0.48296E+00
rms(prec ) = 0.59253E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2724
1.1375 1.4073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 980.86348935
-Hartree energ DENC = -2905.79881065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.82085015
PAW double counting = 4734.61126006 -4673.17276287
entropy T*S EENTRO = 0.02919829
eigenvalues EBANDS = -605.66125470
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.67287917 eV
energy without entropy = -90.70207746 energy(sigma->0) = -90.68261193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.4039185E+00 (-0.5621123E-01)
number of electron 49.9999894 magnetization
augmentation part 2.0571124 magnetization
Broyden mixing:
rms(total) = 0.16474E+00 rms(broyden)= 0.16472E+00
rms(prec ) = 0.23104E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4596
2.1672 1.1059 1.1059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 980.86348935
-Hartree energ DENC = -2921.77781297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.08453704
PAW double counting = 5464.69327147 -5403.26348877
entropy T*S EENTRO = 0.02833643
eigenvalues EBANDS = -590.53244445
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26896071 eV
energy without entropy = -90.29729714 energy(sigma->0) = -90.27840618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9649632E-01 (-0.1292540E-01)
number of electron 49.9999894 magnetization
augmentation part 2.0609715 magnetization
Broyden mixing:
rms(total) = 0.43920E-01 rms(broyden)= 0.43898E-01
rms(prec ) = 0.92274E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4810
2.3605 1.1217 1.1217 1.3200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 980.86348935
-Hartree energ DENC = -2937.97033387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.08084249
PAW double counting = 5749.61129797 -5688.23323509
entropy T*S EENTRO = 0.02771741
eigenvalues EBANDS = -575.18739383
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.17246439 eV
energy without entropy = -90.20018179 energy(sigma->0) = -90.18170352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8909954E-02 (-0.4757833E-02)
number of electron 49.9999895 magnetization
augmentation part 2.0510095 magnetization
Broyden mixing:
rms(total) = 0.34823E-01 rms(broyden)= 0.34808E-01
rms(prec ) = 0.62715E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5282
2.1540 2.1540 0.9648 1.1842 1.1842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 980.86348935
-Hartree energ DENC = -2946.26316098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43091012
PAW double counting = 5789.20609109 -5727.84269769
entropy T*S EENTRO = 0.02750342
eigenvalues EBANDS = -567.22084094
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.16355443 eV
energy without entropy = -90.19105785 energy(sigma->0) = -90.17272224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.6001560E-02 (-0.1921849E-02)
number of electron 49.9999895 magnetization
augmentation part 2.0594102 magnetization
Broyden mixing:
rms(total) = 0.22513E-01 rms(broyden)= 0.22496E-01
rms(prec ) = 0.42265E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4944
2.4069 2.4069 0.9641 0.9641 1.1121 1.1121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 980.86348935
-Hartree energ DENC = -2947.93098646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36536657
PAW double counting = 5718.76367216 -5657.35373732
entropy T*S EENTRO = 0.02819083
eigenvalues EBANDS = -565.54070232
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.16955599 eV
energy without entropy = -90.19774683 energy(sigma->0) = -90.17895294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.2792615E-04 (-0.6360166E-03)
number of electron 49.9999895 magnetization
augmentation part 2.0563790 magnetization
Broyden mixing:
rms(total) = 0.15097E-01 rms(broyden)= 0.15095E-01
rms(prec ) = 0.27761E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5229
2.6908 2.6908 1.1826 1.1826 0.9429 0.9855 0.9855
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 980.86348935
-Hartree energ DENC = -2951.22158837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49347739
PAW double counting = 5739.69721500 -5678.29198340
entropy T*S EENTRO = 0.02809040
eigenvalues EBANDS = -562.37343547
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.16958392 eV
energy without entropy = -90.19767432 energy(sigma->0) = -90.17894739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 618
total energy-change (2. order) :-0.3821289E-02 (-0.6217345E-03)
number of electron 49.9999895 magnetization
augmentation part 2.0536599 magnetization
Broyden mixing:
rms(total) = 0.10268E-01 rms(broyden)= 0.10254E-01
rms(prec ) = 0.18126E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5360
2.9988 2.0880 2.0880 1.1736 1.1736 0.9556 0.9053 0.9053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 980.86348935
-Hartree energ DENC = -2952.62750132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50217569
PAW double counting = 5727.29215604 -5665.87865867
entropy T*S EENTRO = 0.02771525
eigenvalues EBANDS = -560.98793274
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.17340521 eV
energy without entropy = -90.20112046 energy(sigma->0) = -90.18264362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.3235433E-02 (-0.8859836E-04)
number of electron 49.9999895 magnetization
augmentation part 2.0535028 magnetization
Broyden mixing:
rms(total) = 0.63373E-02 rms(broyden)= 0.63368E-02
rms(prec ) = 0.11067E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7568
4.6783 2.6468 2.2296 1.1895 1.1895 1.0533 0.9437 0.9403 0.9403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 980.86348935
-Hartree energ DENC = -2953.89334626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53851369
PAW double counting = 5736.03454918 -5674.61911018
entropy T*S EENTRO = 0.02766382
eigenvalues EBANDS = -559.76355143
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.17664064 eV
energy without entropy = -90.20430446 energy(sigma->0) = -90.18586191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.2827681E-02 (-0.6594196E-04)
number of electron 49.9999895 magnetization
augmentation part 2.0535387 magnetization
Broyden mixing:
rms(total) = 0.25969E-02 rms(broyden)= 0.25945E-02
rms(prec ) = 0.52092E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8028
5.3295 2.7024 2.1468 1.6695 1.1801 1.1801 1.0047 0.9367 0.9392 0.9392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 980.86348935
-Hartree energ DENC = -2954.51588559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53586706
PAW double counting = 5727.34264221 -5665.92563897
entropy T*S EENTRO = 0.02766258
eigenvalues EBANDS = -559.14275615
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.17946832 eV
energy without entropy = -90.20713090 energy(sigma->0) = -90.18868918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 663
total energy-change (2. order) :-0.2251962E-02 (-0.3648219E-04)
number of electron 49.9999895 magnetization
augmentation part 2.0542472 magnetization
Broyden mixing:
rms(total) = 0.23281E-02 rms(broyden)= 0.23267E-02
rms(prec ) = 0.35979E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8837
6.0936 2.9624 2.5132 1.8247 0.9495 0.9495 1.1817 1.1817 1.1775 0.9483
0.9388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 980.86348935
-Hartree energ DENC = -2954.49354463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52415247
PAW double counting = 5726.41687475 -5664.99907085
entropy T*S EENTRO = 0.02770510
eigenvalues EBANDS = -559.15647766
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18172028 eV
energy without entropy = -90.20942539 energy(sigma->0) = -90.19095532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.7707496E-03 (-0.7066186E-05)
number of electron 49.9999895 magnetization
augmentation part 2.0541286 magnetization
Broyden mixing:
rms(total) = 0.16208E-02 rms(broyden)= 0.16206E-02
rms(prec ) = 0.22356E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9389
6.4223 3.0985 2.5537 2.2770 1.7051 0.9474 0.9474 1.1758 1.1758 0.9502
1.0069 1.0069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 980.86348935
-Hartree energ DENC = -2954.57832329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52599956
PAW double counting = 5728.48432487 -5667.06729056
entropy T*S EENTRO = 0.02764108
eigenvalues EBANDS = -559.07348324
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18249103 eV
energy without entropy = -90.21013211 energy(sigma->0) = -90.19170473
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 649
total energy-change (2. order) :-0.4199167E-03 (-0.1455066E-04)
number of electron 49.9999895 magnetization
augmentation part 2.0536320 magnetization
Broyden mixing:
rms(total) = 0.12335E-02 rms(broyden)= 0.12319E-02
rms(prec ) = 0.16259E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9298
6.8993 3.7458 2.6047 2.2467 0.9516 0.9516 1.4167 1.1560 1.1560 1.0334
1.0334 0.9036 0.9882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 980.86348935
-Hartree energ DENC = -2954.56758855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52511995
PAW double counting = 5729.26791717 -5667.85112846
entropy T*S EENTRO = 0.02753421
eigenvalues EBANDS = -559.08340581
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18291095 eV
energy without entropy = -90.21044516 energy(sigma->0) = -90.19208902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.4529003E-04 (-0.9551016E-06)
number of electron 49.9999895 magnetization
augmentation part 2.0537017 magnetization
Broyden mixing:
rms(total) = 0.93746E-03 rms(broyden)= 0.93741E-03
rms(prec ) = 0.12266E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9452
7.3621 3.9054 2.6220 2.2279 1.2607 1.2607 0.9439 0.9439 1.4097 1.1487
1.1487 0.9495 1.0246 1.0246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 980.86348935
-Hartree energ DENC = -2954.55413678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52413662
PAW double counting = 5728.95580060 -5667.53888508
entropy T*S EENTRO = 0.02754207
eigenvalues EBANDS = -559.09605421
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18295624 eV
energy without entropy = -90.21049831 energy(sigma->0) = -90.19213693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.6063816E-04 (-0.1419668E-05)
number of electron 49.9999895 magnetization
augmentation part 2.0538285 magnetization
Broyden mixing:
rms(total) = 0.31948E-03 rms(broyden)= 0.31883E-03
rms(prec ) = 0.48537E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9621
7.6065 4.3316 2.5394 2.5303 1.6240 1.6240 1.1753 1.1753 0.9279 0.9647
0.9647 0.9378 0.9378 1.0461 1.0461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 980.86348935
-Hartree energ DENC = -2954.54801729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52391079
PAW double counting = 5728.66126544 -5667.24430045
entropy T*S EENTRO = 0.02755113
eigenvalues EBANDS = -559.10206704
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18301688 eV
energy without entropy = -90.21056801 energy(sigma->0) = -90.19220059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 445
total energy-change (2. order) :-0.4957548E-04 (-0.7484827E-06)
number of electron 49.9999895 magnetization
augmentation part 2.0538351 magnetization
Broyden mixing:
rms(total) = 0.28803E-03 rms(broyden)= 0.28780E-03
rms(prec ) = 0.39714E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9708
7.7207 4.6961 2.7909 2.3470 2.0978 1.6486 1.0946 1.0946 0.9445 0.9445
1.1651 1.1651 0.9969 0.9969 0.9149 0.9149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 980.86348935
-Hartree energ DENC = -2954.53884198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52368947
PAW double counting = 5728.37141224 -5666.95446525
entropy T*S EENTRO = 0.02753286
eigenvalues EBANDS = -559.11103434
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18306645 eV
energy without entropy = -90.21059931 energy(sigma->0) = -90.19224407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.1374247E-04 (-0.3118360E-06)
number of electron 49.9999895 magnetization
augmentation part 2.0538532 magnetization
Broyden mixing:
rms(total) = 0.29493E-03 rms(broyden)= 0.29478E-03
rms(prec ) = 0.40309E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9297
7.7496 4.8356 2.7784 2.3644 2.3644 1.1300 1.1300 1.4447 0.9465 0.9465
1.1615 1.1615 1.0526 1.0526 0.9041 0.8910 0.8910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 980.86348935
-Hartree energ DENC = -2954.53565780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52364239
PAW double counting = 5728.34647241 -5666.92946094
entropy T*S EENTRO = 0.02750567
eigenvalues EBANDS = -559.11422247
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18308020 eV
energy without entropy = -90.21058587 energy(sigma->0) = -90.19224875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.3788532E-05 (-0.1427822E-06)
number of electron 49.9999895 magnetization
augmentation part 2.0538532 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 980.86348935
-Hartree energ DENC = -2954.53515917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52365639
PAW double counting = 5728.33791790 -5666.92089759
entropy T*S EENTRO = 0.02748565
eigenvalues EBANDS = -559.11472770
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18308399 eV
energy without entropy = -90.21056963 energy(sigma->0) = -90.19224587
--------------------------------------------------------------------------------------------------------
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 -79.6869 2 -79.5589 3 -79.4750 4 -79.5883 5 -93.0034
6 -93.0739 7 -92.9322 8 -92.7075 9 -39.6302 10 -39.5673
11 -39.5967 12 -39.6004 13 -39.5523 14 -39.3801 15 -39.9130
16 -39.3306 17 -39.6560 18 -44.0172
E-fermi : -5.6793 XC(G=0): -2.6420 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1883 2.00000
2 -23.9437 2.00000
3 -23.5092 2.00000
4 -23.2150 2.00000
5 -14.0791 2.00000
6 -13.3842 2.00000
7 -12.6725 2.00000
8 -11.4802 2.00000
9 -10.4510 2.00000
10 -9.8662 2.00000
11 -9.3611 2.00000
12 -9.2415 2.00000
13 -8.7972 2.00000
14 -8.7686 2.00000
15 -8.3338 2.00000
16 -8.1034 2.00000
17 -7.8258 2.00000
18 -7.2106 2.00000
19 -7.1291 2.00000
20 -6.9731 2.00000
21 -6.6899 2.00000
22 -6.4174 2.00000
23 -6.1362 2.00574
24 -5.9442 2.06824
25 -5.8209 1.92535
26 -0.0519 0.00000
27 0.1801 0.00000
28 0.5161 0.00000
29 0.6542 0.00000
30 0.9463 0.00000
31 1.1590 0.00000
32 1.4093 0.00000
33 1.5207 0.00000
34 1.6076 0.00000
35 1.7377 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1889 2.00000
2 -23.9441 2.00000
3 -23.5098 2.00000
4 -23.2154 2.00000
5 -14.0793 2.00000
6 -13.3845 2.00000
7 -12.6729 2.00000
8 -11.4809 2.00000
9 -10.4499 2.00000
10 -9.8669 2.00000
11 -9.3642 2.00000
12 -9.2414 2.00000
13 -8.7976 2.00000
14 -8.7668 2.00000
15 -8.3342 2.00000
16 -8.1047 2.00000
17 -7.8266 2.00000
18 -7.2111 2.00000
19 -7.1297 2.00000
20 -6.9752 2.00000
21 -6.6904 2.00000
22 -6.4190 2.00000
23 -6.1374 2.00561
24 -5.9419 2.06880
25 -5.8249 1.93866
26 0.1221 0.00000
27 0.2449 0.00000
28 0.5089 0.00000
29 0.5964 0.00000
30 0.8406 0.00000
31 1.0129 0.00000
32 1.2525 0.00000
33 1.4306 0.00000
34 1.6185 0.00000
35 1.7283 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1887 2.00000
2 -23.9441 2.00000
3 -23.5097 2.00000
4 -23.2157 2.00000
5 -14.0787 2.00000
6 -13.3845 2.00000
7 -12.6748 2.00000
8 -11.4809 2.00000
9 -10.4457 2.00000
10 -9.8693 2.00000
11 -9.3644 2.00000
12 -9.2451 2.00000
13 -8.7949 2.00000
14 -8.7655 2.00000
15 -8.3357 2.00000
16 -8.1054 2.00000
17 -7.8294 2.00000
18 -7.2127 2.00000
19 -7.1275 2.00000
20 -6.9733 2.00000
21 -6.6892 2.00000
22 -6.4140 2.00000
23 -6.1406 2.00526
24 -5.9458 2.06784
25 -5.8174 1.91303
26 -0.0017 0.00000
27 0.2472 0.00000
28 0.4531 0.00000
29 0.7127 0.00000
30 0.9664 0.00000
31 1.0471 0.00000
32 1.1464 0.00000
33 1.5689 0.00000
34 1.6733 0.00000
35 1.7007 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1889 2.00000
2 -23.9442 2.00000
3 -23.5098 2.00000
4 -23.2156 2.00000
5 -14.0793 2.00000
6 -13.3844 2.00000
7 -12.6730 2.00000
8 -11.4809 2.00000
9 -10.4510 2.00000
10 -9.8668 2.00000
11 -9.3614 2.00000
12 -9.2423 2.00000
13 -8.7980 2.00000
14 -8.7684 2.00000
15 -8.3334 2.00000
16 -8.1054 2.00000
17 -7.8262 2.00000
18 -7.2106 2.00000
19 -7.1305 2.00000
20 -6.9740 2.00000
21 -6.6904 2.00000
22 -6.4171 2.00000
23 -6.1377 2.00558
24 -5.9448 2.06811
25 -5.8223 1.92986
26 0.0121 0.00000
27 0.1944 0.00000
28 0.5441 0.00000
29 0.6855 0.00000
30 0.7644 0.00000
31 1.2625 0.00000
32 1.3295 0.00000
33 1.4541 0.00000
34 1.5792 0.00000
35 1.6662 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1887 2.00000
2 -23.9442 2.00000
3 -23.5098 2.00000
4 -23.2156 2.00000
5 -14.0786 2.00000
6 -13.3845 2.00000
7 -12.6747 2.00000
8 -11.4810 2.00000
9 -10.4442 2.00000
10 -9.8695 2.00000
11 -9.3671 2.00000
12 -9.2444 2.00000
13 -8.7948 2.00000
14 -8.7634 2.00000
15 -8.3357 2.00000
16 -8.1059 2.00000
17 -7.8294 2.00000
18 -7.2125 2.00000
19 -7.1274 2.00000
20 -6.9744 2.00000
21 -6.6890 2.00000
22 -6.4151 2.00000
23 -6.1411 2.00520
24 -5.9428 2.06858
25 -5.8204 1.92362
26 0.1726 0.00000
27 0.2758 0.00000
28 0.5535 0.00000
29 0.5827 0.00000
30 0.8105 0.00000
31 1.0927 0.00000
32 1.1678 0.00000
33 1.3795 0.00000
34 1.4683 0.00000
35 1.6756 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1887 2.00000
2 -23.9441 2.00000
3 -23.5097 2.00000
4 -23.2157 2.00000
5 -14.0787 2.00000
6 -13.3844 2.00000
7 -12.6748 2.00000
8 -11.4808 2.00000
9 -10.4453 2.00000
10 -9.8694 2.00000
11 -9.3643 2.00000
12 -9.2455 2.00000
13 -8.7953 2.00000
14 -8.7648 2.00000
15 -8.3349 2.00000
16 -8.1068 2.00000
17 -7.8292 2.00000
18 -7.2123 2.00000
19 -7.1277 2.00000
20 -6.9733 2.00000
21 -6.6889 2.00000
22 -6.4131 2.00000
23 -6.1415 2.00516
24 -5.9456 2.06788
25 -5.8180 1.91516
26 0.0233 0.00000
27 0.2503 0.00000
28 0.5411 0.00000
29 0.7235 0.00000
30 0.8896 0.00000
31 1.0177 0.00000
32 1.3122 0.00000
33 1.4641 0.00000
34 1.5394 0.00000
35 1.5566 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1888 2.00000
2 -23.9441 2.00000
3 -23.5097 2.00000
4 -23.2155 2.00000
5 -14.0793 2.00000
6 -13.3845 2.00000
7 -12.6730 2.00000
8 -11.4811 2.00000
9 -10.4495 2.00000
10 -9.8670 2.00000
11 -9.3640 2.00000
12 -9.2417 2.00000
13 -8.7981 2.00000
14 -8.7662 2.00000
15 -8.3336 2.00000
16 -8.1059 2.00000
17 -7.8263 2.00000
18 -7.2104 2.00000
19 -7.1304 2.00000
20 -6.9753 2.00000
21 -6.6901 2.00000
22 -6.4179 2.00000
23 -6.1379 2.00555
24 -5.9419 2.06879
25 -5.8254 1.94023
26 0.1158 0.00000
27 0.2872 0.00000
28 0.5647 0.00000
29 0.6891 0.00000
30 0.8301 0.00000
31 1.0028 0.00000
32 1.2591 0.00000
33 1.3880 0.00000
34 1.5093 0.00000
35 1.6464 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1884 2.00000
2 -23.9436 2.00000
3 -23.5094 2.00000
4 -23.2152 2.00000
5 -14.0785 2.00000
6 -13.3842 2.00000
7 -12.6745 2.00000
8 -11.4806 2.00000
9 -10.4437 2.00000
10 -9.8694 2.00000
11 -9.3666 2.00000
12 -9.2445 2.00000
13 -8.7949 2.00000
14 -8.7624 2.00000
15 -8.3346 2.00000
16 -8.1068 2.00000
17 -7.8288 2.00000
18 -7.2113 2.00000
19 -7.1270 2.00000
20 -6.9740 2.00000
21 -6.6883 2.00000
22 -6.4135 2.00000
23 -6.1415 2.00517
24 -5.9423 2.06871
25 -5.8205 1.92385
26 0.1630 0.00000
27 0.2917 0.00000
28 0.5972 0.00000
29 0.6144 0.00000
30 0.8830 0.00000
31 1.1261 0.00000
32 1.2227 0.00000
33 1.3582 0.00000
34 1.4659 0.00000
35 1.6403 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
13.679 -16.761 -0.039 -0.022 0.006 0.049 0.027 -0.008
-16.761 20.566 0.049 0.027 -0.008 -0.062 -0.035 0.010
-0.039 0.049 -10.255 0.020 -0.051 12.668 -0.027 0.068
-0.022 0.027 0.020 -10.250 0.060 -0.027 12.662 -0.080
0.006 -0.008 -0.051 0.060 -10.336 0.068 -0.080 12.776
0.049 -0.062 12.668 -0.027 0.068 -15.568 0.036 -0.092
0.027 -0.035 -0.027 12.662 -0.080 0.036 -15.559 0.107
-0.008 0.010 0.068 -0.080 12.776 -0.092 0.107 -15.713
total augmentation occupancy for first ion, spin component: 1
3.024 0.580 0.137 0.073 -0.022 0.055 0.030 -0.009
0.580 0.141 0.126 0.069 -0.019 0.025 0.013 -0.004
0.137 0.126 2.291 -0.040 0.100 0.293 -0.027 0.069
0.073 0.069 -0.040 2.288 -0.124 -0.027 0.287 -0.082
-0.022 -0.019 0.100 -0.124 2.461 0.069 -0.083 0.404
0.055 0.025 0.293 -0.027 0.069 0.042 -0.008 0.020
0.030 0.013 -0.027 0.287 -0.083 -0.008 0.042 -0.023
-0.009 -0.004 0.069 -0.082 0.404 0.020 -0.023 0.075
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 78.89275 1119.15257 -217.18399 -27.87231 -140.39420 -652.29636
Hartree 833.40115 1518.68923 602.45247 -13.76315 -78.35601 -476.36849
E(xc) -204.42034 -203.45229 -204.48647 -0.06467 -0.24680 -0.38235
Local -1500.08464 -3183.76200 -976.67936 34.12036 207.24360 1118.99945
n-local 16.40725 15.43916 15.89926 -0.84753 0.03158 0.88259
augment 7.89877 6.27527 7.95522 0.62046 0.61307 0.17244
Kinetic 758.35517 715.87791 762.37772 8.35718 10.71424 7.97716
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.0168383 -4.2471091 -2.1320923 0.5503476 -0.3945257 -1.0155608
in kB -3.2313325 -6.8046219 -3.4159899 0.8817545 -0.6321001 -1.6271085
external PRESSURE = -4.4839814 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
-----------------------------------------------------------------------------------------------
-.476E+02 0.179E+03 0.702E+02 0.500E+02 -.195E+03 -.791E+02 -.230E+01 0.158E+02 0.884E+01 -.684E-03 0.177E-03 0.993E-03
-.555E+02 -.496E+02 0.108E+03 0.421E+02 0.478E+02 -.112E+03 0.135E+02 0.182E+01 0.406E+01 -.319E-03 0.150E-02 0.118E-02
0.626E+02 0.780E+02 -.170E+03 -.573E+02 -.830E+02 0.185E+03 -.562E+01 0.532E+01 -.156E+02 -.126E-02 0.234E-02 0.125E-02
0.501E+02 -.134E+03 0.240E+02 -.207E+02 0.119E+03 -.338E+02 -.295E+02 0.149E+02 0.956E+01 -.104E-02 0.704E-03 0.217E-02
0.100E+03 0.152E+03 -.193E+01 -.103E+03 -.154E+03 0.157E+01 0.234E+01 0.236E+01 0.473E+00 -.535E-03 0.654E-03 0.982E-03
-.164E+03 0.609E+02 0.415E+02 0.168E+03 -.623E+02 -.419E+02 -.385E+01 0.166E+01 0.320E+00 0.242E-03 -.105E-02 0.615E-03
0.984E+02 -.646E+02 -.153E+03 -.993E+02 0.673E+02 0.155E+03 0.976E+00 -.311E+01 -.193E+01 -.383E-03 0.916E-03 0.413E-03
-.540E+02 -.146E+03 0.484E+02 0.553E+02 0.150E+03 -.497E+02 -.485E+00 -.447E+01 0.711E+00 -.533E-03 0.200E-02 0.434E-03
0.583E+01 0.442E+02 -.254E+02 -.558E+01 -.469E+02 0.272E+02 -.178E+00 0.267E+01 -.176E+01 -.137E-03 -.837E-04 0.153E-03
0.430E+02 0.186E+02 0.292E+02 -.455E+02 -.187E+02 -.314E+02 0.237E+01 0.153E+00 0.211E+01 -.123E-03 0.976E-04 0.129E-03
-.307E+02 0.226E+02 0.397E+02 0.320E+02 -.238E+02 -.424E+02 -.132E+01 0.131E+01 0.258E+01 0.886E-04 -.659E-04 -.634E-04
-.451E+02 0.682E+01 -.265E+02 0.472E+02 -.671E+01 0.288E+02 -.219E+01 -.425E-01 -.219E+01 0.111E-03 0.597E-04 0.161E-03
0.476E+02 -.921E+01 -.194E+02 -.505E+02 0.940E+01 0.199E+02 0.307E+01 -.253E+00 -.437E+00 0.307E-03 0.113E-03 0.303E-04
-.135E+02 -.197E+02 -.472E+02 0.152E+02 0.207E+02 0.498E+02 -.182E+01 -.963E+00 -.247E+01 -.279E-03 0.462E-04 -.222E-03
0.189E+02 -.371E+02 0.154E+02 -.221E+02 0.389E+02 -.152E+02 0.279E+01 -.160E+01 -.188E+00 -.138E-03 -.141E-04 0.221E-03
-.187E+02 -.197E+02 0.384E+02 0.198E+02 0.202E+02 -.408E+02 -.107E+01 -.548E+00 0.270E+01 -.583E-04 0.141E-03 -.614E-05
-.328E+02 -.260E+02 -.202E+02 0.347E+02 0.270E+02 0.223E+02 -.200E+01 -.969E+00 -.212E+01 -.148E-03 0.654E-04 0.675E-04
0.567E+02 -.837E+02 0.397E+02 -.606E+02 0.900E+02 -.432E+02 0.382E+01 -.643E+01 0.367E+01 0.455E-04 -.231E-03 0.387E-03
-----------------------------------------------------------------------------------------------
0.214E+02 -.276E+02 -.837E+01 -.355E-13 0.426E-13 -.426E-13 -.214E+02 0.276E+02 0.836E+01 -.484E-02 0.737E-02 0.890E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.63891 2.46891 4.85563 0.161714 -0.043499 0.004674
5.33511 4.96925 4.12210 0.084501 -0.044494 -0.019694
3.06364 3.52779 6.77630 -0.262721 0.289715 0.176202
3.07995 5.93740 5.72863 -0.023204 0.284528 -0.247737
3.26521 2.29017 5.72560 -0.176982 0.142127 0.111281
5.87278 3.44845 4.42226 0.196227 0.279639 -0.074288
2.61077 5.09736 7.05718 0.149615 -0.464004 0.032554
5.47653 6.61683 4.02257 0.797288 -0.481236 -0.572521
3.35158 1.04836 6.53026 0.065488 -0.095888 0.014210
2.15009 2.21855 4.75003 -0.143771 0.005693 -0.042050
6.48110 2.84692 3.20743 -0.064500 0.062726 -0.136014
6.91840 3.47820 5.49295 -0.141554 0.062236 0.065907
1.13536 5.21946 7.26930 0.099971 -0.064565 0.043872
3.42852 5.54390 8.21123 -0.132061 -0.008834 0.127993
4.20352 7.32971 4.11275 -0.326321 0.201646 -0.017484
6.03379 6.90735 2.64167 -0.047123 -0.003990 0.344620
6.44251 7.09343 5.06202 -0.126315 0.032733 -0.011920
2.61309 6.68313 5.32267 -0.110252 -0.154532 0.200394
-----------------------------------------------------------------------------------
total drift: 0.021255 0.008219 -0.000877
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.1830839854 eV
energy without entropy= -90.2105696344 energy(sigma->0) = -90.19224587
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.981 0.005 4.221
2 1.231 2.974 0.004 4.209
3 1.234 2.976 0.005 4.214
4 1.241 2.967 0.010 4.217
5 0.672 0.964 0.314 1.950
6 0.667 0.957 0.312 1.936
7 0.673 0.957 0.300 1.929
8 0.685 0.967 0.201 1.853
9 0.153 0.001 0.000 0.154
10 0.153 0.001 0.000 0.154
11 0.152 0.001 0.000 0.153
12 0.151 0.001 0.000 0.152
13 0.152 0.001 0.000 0.152
14 0.153 0.001 0.000 0.154
15 0.155 0.001 0.000 0.156
16 0.149 0.001 0.000 0.149
17 0.150 0.001 0.000 0.150
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.16 15.75 1.15 26.06
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): 162.358
User time (sec): 161.482
System time (sec): 0.876
Elapsed time (sec): 162.643
Maximum memory used (kb): 888700.
Average memory used (kb): N/A
Minor page faults: 177886
Major page faults: 0
Voluntary context switches: 4245