iterations/neb0_image01_iter280_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 09:34:25
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 0.461 0.260 0.481- 6 1.64 5 1.64
2 0.552 0.479 0.351- 6 1.64 8 1.65
3 0.323 0.367 0.687- 5 1.64 7 1.65
4 0.275 0.628 0.617- 18 0.97 7 1.66
5 0.327 0.248 0.574- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.594 0.340 0.427- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.254 0.510 0.731- 13 1.49 14 1.49 3 1.65 4 1.66
8 0.541 0.643 0.359- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.334 0.117 0.645- 5 1.49
10 0.207 0.256 0.485- 5 1.49
11 0.661 0.252 0.327- 6 1.49
12 0.683 0.372 0.542- 6 1.49
13 0.106 0.493 0.744- 7 1.49
14 0.319 0.550 0.859- 7 1.49
15 0.410 0.685 0.302- 8 1.49
16 0.653 0.705 0.281- 8 1.49
17 0.551 0.689 0.501- 8 1.50
18 0.359 0.677 0.618- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.461252570 0.260267230 0.480596090
0.552015820 0.479091410 0.350560220
0.322662520 0.367133170 0.687020900
0.275041190 0.628392420 0.616882990
0.327022560 0.247822810 0.574039010
0.594077830 0.339935920 0.426629600
0.253739040 0.510491740 0.731455720
0.541143960 0.643258620 0.358613160
0.334048450 0.116811070 0.644663450
0.207111460 0.256197820 0.485258550
0.660796670 0.251955810 0.327092490
0.682741310 0.372304430 0.542419340
0.106415880 0.493221400 0.743758640
0.319199360 0.550101950 0.859323900
0.409794090 0.684680110 0.302277720
0.652919160 0.704903880 0.281289940
0.550720190 0.689112020 0.501449530
0.359383840 0.676835810 0.617726630
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)
0.46125257 0.26026723 0.48059609
0.55201582 0.47909141 0.35056022
0.32266252 0.36713317 0.68702090
0.27504119 0.62839242 0.61688299
0.32702256 0.24782281 0.57403901
0.59407783 0.33993592 0.42662960
0.25373904 0.51049174 0.73145572
0.54114396 0.64325862 0.35861316
0.33404845 0.11681107 0.64466345
0.20711146 0.25619782 0.48525855
0.66079667 0.25195581 0.32709249
0.68274131 0.37230443 0.54241934
0.10641588 0.49322140 0.74375864
0.31919936 0.55010195 0.85932390
0.40979409 0.68468011 0.30227772
0.65291916 0.70490388 0.28128994
0.55072019 0.68911202 0.50144953
0.35938384 0.67683581 0.61772663
position of ions in cartesian coordinates (Angst):
4.61252570 2.60267230 4.80596090
5.52015820 4.79091410 3.50560220
3.22662520 3.67133170 6.87020900
2.75041190 6.28392420 6.16882990
3.27022560 2.47822810 5.74039010
5.94077830 3.39935920 4.26629600
2.53739040 5.10491740 7.31455720
5.41143960 6.43258620 3.58613160
3.34048450 1.16811070 6.44663450
2.07111460 2.56197820 4.85258550
6.60796670 2.51955810 3.27092490
6.82741310 3.72304430 5.42419340
1.06415880 4.93221400 7.43758640
3.19199360 5.50101950 8.59323900
4.09794090 6.84680110 3.02277720
6.52919160 7.04903880 2.81289940
5.50720190 6.89112020 5.01449530
3.59383840 6.76835810 6.17726630
--------------------------------------------------------------------------------------------------------
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 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. 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 1350
Maximum index for augmentation-charges 4058 (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 : 632
total energy-change (2. order) : 0.3623224E+03 (-0.1432545E+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 = 839.72729456
-Hartree energ DENC = -2635.21048722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80512560
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00949787
eigenvalues EBANDS = -274.73387416
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 362.32237464 eV
energy without entropy = 362.31287677 energy(sigma->0) = 362.31920868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 828
total energy-change (2. order) :-0.3593762E+03 (-0.3471365E+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 = 839.72729456
-Hartree energ DENC = -2635.21048722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80512560
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00145317
eigenvalues EBANDS = -634.10200149
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.94620260 eV
energy without entropy = 2.94474943 energy(sigma->0) = 2.94571821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.9857418E+02 (-0.9823262E+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 = 839.72729456
-Hartree energ DENC = -2635.21048722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80512560
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02058995
eigenvalues EBANDS = -732.69532279
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.62798192 eV
energy without entropy = -95.64857187 energy(sigma->0) = -95.63484523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4564631E+01 (-0.4552083E+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 = 839.72729456
-Hartree energ DENC = -2635.21048722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80512560
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03039906
eigenvalues EBANDS = -737.26976252
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.19261253 eV
energy without entropy = -100.22301159 energy(sigma->0) = -100.20274555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8825223E-01 (-0.8820943E-01)
number of electron 50.0000159 magnetization
augmentation part 2.6690360 magnetization
Broyden mixing:
rms(total) = 0.22142E+01 rms(broyden)= 0.22132E+01
rms(prec ) = 0.27247E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.72729456
-Hartree energ DENC = -2635.21048722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80512560
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02995233
eigenvalues EBANDS = -737.35756802
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.28086477 eV
energy without entropy = -100.31081710 energy(sigma->0) = -100.29084888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8591846E+01 (-0.3097419E+01)
number of electron 50.0000136 magnetization
augmentation part 2.1047735 magnetization
Broyden mixing:
rms(total) = 0.11645E+01 rms(broyden)= 0.11641E+01
rms(prec ) = 0.12968E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1636
1.1636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.72729456
-Hartree energ DENC = -2738.07876182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.55925590
PAW double counting = 3094.97386670 -3033.37740494
entropy T*S EENTRO = 0.01871319
eigenvalues EBANDS = -631.14713325
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.68901846 eV
energy without entropy = -91.70773165 energy(sigma->0) = -91.69525619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.7967309E+00 (-0.1846051E+00)
number of electron 50.0000133 magnetization
augmentation part 2.0181233 magnetization
Broyden mixing:
rms(total) = 0.48327E+00 rms(broyden)= 0.48320E+00
rms(prec ) = 0.58916E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2581
1.1445 1.3717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.72729456
-Hartree energ DENC = -2763.97205093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.62520644
PAW double counting = 4700.43923364 -4638.94546268
entropy T*S EENTRO = 0.01772861
eigenvalues EBANDS = -606.41938836
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.89228754 eV
energy without entropy = -90.91001615 energy(sigma->0) = -90.89819708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3771041E+00 (-0.5506070E-01)
number of electron 50.0000134 magnetization
augmentation part 2.0419306 magnetization
Broyden mixing:
rms(total) = 0.16912E+00 rms(broyden)= 0.16911E+00
rms(prec ) = 0.22945E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4689
2.2091 1.0988 1.0988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.72729456
-Hartree energ DENC = -2778.74267740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.85032653
PAW double counting = 5400.19325435 -5338.69748733
entropy T*S EENTRO = 0.01732447
eigenvalues EBANDS = -592.49836977
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.51518339 eV
energy without entropy = -90.53250787 energy(sigma->0) = -90.52095822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8593296E-01 (-0.1367840E-01)
number of electron 50.0000134 magnetization
augmentation part 2.0447579 magnetization
Broyden mixing:
rms(total) = 0.42685E-01 rms(broyden)= 0.42662E-01
rms(prec ) = 0.84567E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5187
2.3723 1.1053 1.1053 1.4921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.72729456
-Hartree energ DENC = -2794.85056097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.89302285
PAW double counting = 5710.97596041 -5649.53622269
entropy T*S EENTRO = 0.01692171
eigenvalues EBANDS = -577.29081750
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42925044 eV
energy without entropy = -90.44617215 energy(sigma->0) = -90.43489101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) : 0.5236784E-02 (-0.4477732E-02)
number of electron 50.0000134 magnetization
augmentation part 2.0339167 magnetization
Broyden mixing:
rms(total) = 0.31352E-01 rms(broyden)= 0.31339E-01
rms(prec ) = 0.53606E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5387
2.2797 2.2797 0.9082 1.1131 1.1131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.72729456
-Hartree energ DENC = -2803.43960300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25508975
PAW double counting = 5745.15139329 -5683.72435936
entropy T*S EENTRO = 0.01674714
eigenvalues EBANDS = -569.04572723
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42401365 eV
energy without entropy = -90.44076079 energy(sigma->0) = -90.42959603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3717573E-02 (-0.6376932E-03)
number of electron 50.0000134 magnetization
augmentation part 2.0359214 magnetization
Broyden mixing:
rms(total) = 0.14403E-01 rms(broyden)= 0.14401E-01
rms(prec ) = 0.32805E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5446
2.6737 1.9554 1.0790 1.1021 1.2288 1.2288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.72729456
-Hartree energ DENC = -2804.49655237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.21234500
PAW double counting = 5695.01811588 -5633.55906986
entropy T*S EENTRO = 0.01649904
eigenvalues EBANDS = -567.98151467
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42773123 eV
energy without entropy = -90.44423027 energy(sigma->0) = -90.43323091
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.3513739E-02 (-0.7060615E-03)
number of electron 50.0000134 magnetization
augmentation part 2.0405603 magnetization
Broyden mixing:
rms(total) = 0.12803E-01 rms(broyden)= 0.12792E-01
rms(prec ) = 0.23060E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5170
2.6283 2.5956 0.9534 1.1228 1.1228 1.0979 1.0979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.72729456
-Hartree energ DENC = -2806.83211760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27853798
PAW double counting = 5691.22488569 -5629.75215361
entropy T*S EENTRO = 0.01618721
eigenvalues EBANDS = -565.72903038
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43124497 eV
energy without entropy = -90.44743218 energy(sigma->0) = -90.43664070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.2695056E-02 (-0.1463575E-03)
number of electron 50.0000134 magnetization
augmentation part 2.0393762 magnetization
Broyden mixing:
rms(total) = 0.75950E-02 rms(broyden)= 0.75940E-02
rms(prec ) = 0.14607E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6546
3.3573 2.5506 2.0399 0.9292 1.0877 1.0877 1.0924 1.0924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.72729456
-Hartree energ DENC = -2807.74094852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26668774
PAW double counting = 5672.74114747 -5611.26598398
entropy T*S EENTRO = 0.01623161
eigenvalues EBANDS = -564.81352010
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43394002 eV
energy without entropy = -90.45017163 energy(sigma->0) = -90.43935056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3059093E-02 (-0.1373284E-03)
number of electron 50.0000134 magnetization
augmentation part 2.0380284 magnetization
Broyden mixing:
rms(total) = 0.57546E-02 rms(broyden)= 0.57514E-02
rms(prec ) = 0.91326E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7225
4.4402 2.5045 2.3369 1.1354 1.1354 1.0572 0.9038 0.9946 0.9946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.72729456
-Hartree energ DENC = -2809.14422053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30002858
PAW double counting = 5682.75310920 -5621.27854079
entropy T*S EENTRO = 0.01616837
eigenvalues EBANDS = -563.44598970
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43699911 eV
energy without entropy = -90.45316748 energy(sigma->0) = -90.44238857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2086550E-02 (-0.3952758E-04)
number of electron 50.0000134 magnetization
augmentation part 2.0368917 magnetization
Broyden mixing:
rms(total) = 0.45101E-02 rms(broyden)= 0.45088E-02
rms(prec ) = 0.66306E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7809
5.2028 2.6559 2.3626 1.4581 1.0728 1.0728 1.0741 1.0741 0.9176 0.9176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.72729456
-Hartree energ DENC = -2809.66213503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31391613
PAW double counting = 5687.74403631 -5626.27293061
entropy T*S EENTRO = 0.01608330
eigenvalues EBANDS = -562.94050151
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43908566 eV
energy without entropy = -90.45516896 energy(sigma->0) = -90.44444676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.1418990E-02 (-0.7594827E-04)
number of electron 50.0000134 magnetization
augmentation part 2.0387557 magnetization
Broyden mixing:
rms(total) = 0.34643E-02 rms(broyden)= 0.34601E-02
rms(prec ) = 0.48158E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8891
6.0583 3.0535 2.5995 1.8173 1.0239 1.0239 1.1396 1.1396 1.0994 0.9539
0.8713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.72729456
-Hartree energ DENC = -2809.59655913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29979734
PAW double counting = 5682.48557246 -5621.01023126
entropy T*S EENTRO = 0.01604002
eigenvalues EBANDS = -562.99756984
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44050465 eV
energy without entropy = -90.45654468 energy(sigma->0) = -90.44585133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.7600526E-03 (-0.1505939E-04)
number of electron 50.0000134 magnetization
augmentation part 2.0388038 magnetization
Broyden mixing:
rms(total) = 0.22501E-02 rms(broyden)= 0.22497E-02
rms(prec ) = 0.28736E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8483
6.4635 3.0687 2.5124 2.0488 1.0167 1.0167 1.1332 1.1332 1.0074 0.9581
0.9581 0.8622
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.72729456
-Hartree energ DENC = -2809.64268967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29865832
PAW double counting = 5684.10685612 -5622.63146147
entropy T*S EENTRO = 0.01607759
eigenvalues EBANDS = -562.95115135
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44126471 eV
energy without entropy = -90.45734230 energy(sigma->0) = -90.44662390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1781256E-03 (-0.6596928E-05)
number of electron 50.0000134 magnetization
augmentation part 2.0386090 magnetization
Broyden mixing:
rms(total) = 0.10972E-02 rms(broyden)= 0.10963E-02
rms(prec ) = 0.14888E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9081
6.7679 3.2664 2.4645 2.4645 1.5698 1.0392 1.0392 1.1632 1.1632 1.0523
1.0523 0.8813 0.8813
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.72729456
-Hartree energ DENC = -2809.60740002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29649203
PAW double counting = 5683.96173245 -5622.48614253
entropy T*S EENTRO = 0.01607944
eigenvalues EBANDS = -562.98464996
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44144283 eV
energy without entropy = -90.45752227 energy(sigma->0) = -90.44680265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 572
total energy-change (2. order) :-0.2185652E-03 (-0.4328040E-05)
number of electron 50.0000134 magnetization
augmentation part 2.0382319 magnetization
Broyden mixing:
rms(total) = 0.48039E-03 rms(broyden)= 0.47947E-03
rms(prec ) = 0.67797E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9280
7.2740 4.0267 2.6519 2.2926 1.6642 1.0068 1.0068 1.1043 1.1043 1.0863
1.0863 0.9657 0.8612 0.8612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.72729456
-Hartree energ DENC = -2809.61397041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29722879
PAW double counting = 5685.49027853 -5624.01506255
entropy T*S EENTRO = 0.01607116
eigenvalues EBANDS = -562.97865267
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44166140 eV
energy without entropy = -90.45773256 energy(sigma->0) = -90.44701845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.2669432E-04 (-0.4606806E-06)
number of electron 50.0000134 magnetization
augmentation part 2.0381792 magnetization
Broyden mixing:
rms(total) = 0.52421E-03 rms(broyden)= 0.52410E-03
rms(prec ) = 0.66055E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8918
7.4217 4.0212 2.5876 2.2424 1.7661 1.0570 1.0570 1.1313 1.1313 1.1558
1.1558 0.9920 0.8551 0.9012 0.9012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.72729456
-Hartree energ DENC = -2809.61906906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29762714
PAW double counting = 5685.78632275 -5624.31120423
entropy T*S EENTRO = 0.01607743
eigenvalues EBANDS = -562.97388787
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44168809 eV
energy without entropy = -90.45776552 energy(sigma->0) = -90.44704723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 434
total energy-change (2. order) :-0.3279611E-04 (-0.6928375E-06)
number of electron 50.0000134 magnetization
augmentation part 2.0382030 magnetization
Broyden mixing:
rms(total) = 0.54283E-03 rms(broyden)= 0.54268E-03
rms(prec ) = 0.68429E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9543
7.6294 4.6092 2.7913 2.6326 2.1041 1.0262 1.0262 1.1279 1.1279 1.3486
1.1344 1.1344 0.9289 0.9289 0.8905 0.8282
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.72729456
-Hartree energ DENC = -2809.61749334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29779610
PAW double counting = 5685.11668924 -5623.64172167
entropy T*S EENTRO = 0.01608016
eigenvalues EBANDS = -562.97551714
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44172089 eV
energy without entropy = -90.45780105 energy(sigma->0) = -90.44708094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 471
total energy-change (2. order) :-0.2092504E-04 (-0.3363083E-06)
number of electron 50.0000134 magnetization
augmentation part 2.0382052 magnetization
Broyden mixing:
rms(total) = 0.33707E-03 rms(broyden)= 0.33704E-03
rms(prec ) = 0.42658E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9210
7.7572 4.6312 2.7518 2.7518 2.0889 1.7170 1.0424 1.0424 1.0818 1.0818
1.1067 1.1067 0.9702 0.9702 0.8868 0.8868 0.7839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.72729456
-Hartree energ DENC = -2809.61013862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29753183
PAW double counting = 5684.71142500 -5623.23647083
entropy T*S EENTRO = 0.01607568
eigenvalues EBANDS = -562.98261062
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44174181 eV
energy without entropy = -90.45781750 energy(sigma->0) = -90.44710037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.2711505E-05 (-0.4921939E-06)
number of electron 50.0000134 magnetization
augmentation part 2.0382052 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.72729456
-Hartree energ DENC = -2809.60115734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29694764
PAW double counting = 5684.50516155 -5623.03005695
entropy T*S EENTRO = 0.01607125
eigenvalues EBANDS = -562.99115643
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44174452 eV
energy without entropy = -90.45781578 energy(sigma->0) = -90.44710161
--------------------------------------------------------------------------------------------------------
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 -79.6632 2 -79.6989 3 -79.6433 4 -79.6308 5 -93.1047
6 -93.1101 7 -93.0060 8 -92.8658 9 -39.6169 10 -39.6072
11 -39.6322 12 -39.6282 13 -39.6536 14 -39.6455 15 -39.7639
16 -39.7828 17 -39.9155 18 -43.9021
E-fermi : -5.8104 XC(G=0): -2.6603 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1882 2.00000
2 -23.9940 2.00000
3 -23.6609 2.00000
4 -23.3225 2.00000
5 -14.0852 2.00000
6 -13.3458 2.00000
7 -12.6170 2.00000
8 -11.5638 2.00000
9 -10.5729 2.00000
10 -9.7319 2.00000
11 -9.4433 2.00000
12 -9.2678 2.00000
13 -9.0349 2.00000
14 -8.6006 2.00000
15 -8.4597 2.00000
16 -8.1980 2.00000
17 -7.8927 2.00000
18 -7.7075 2.00000
19 -7.1615 2.00000
20 -6.8242 2.00000
21 -6.6885 2.00000
22 -6.5595 2.00000
23 -6.3713 2.00053
24 -6.2192 2.01384
25 -5.9730 1.98644
26 -0.0361 0.00000
27 0.0422 0.00000
28 0.5457 0.00000
29 0.6676 0.00000
30 0.6940 0.00000
31 1.1025 0.00000
32 1.3826 0.00000
33 1.5166 0.00000
34 1.6047 0.00000
35 1.6611 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1889 2.00000
2 -23.9945 2.00000
3 -23.6613 2.00000
4 -23.3229 2.00000
5 -14.0854 2.00000
6 -13.3461 2.00000
7 -12.6175 2.00000
8 -11.5640 2.00000
9 -10.5724 2.00000
10 -9.7319 2.00000
11 -9.4460 2.00000
12 -9.2680 2.00000
13 -9.0346 2.00000
14 -8.6010 2.00000
15 -8.4596 2.00000
16 -8.1977 2.00000
17 -7.8938 2.00000
18 -7.7083 2.00000
19 -7.1639 2.00000
20 -6.8256 2.00000
21 -6.6891 2.00000
22 -6.5607 2.00000
23 -6.3743 2.00049
24 -6.2130 2.01534
25 -5.9788 2.00007
26 0.0415 0.00000
27 0.0799 0.00000
28 0.5693 0.00000
29 0.6824 0.00000
30 0.7618 0.00000
31 0.9398 0.00000
32 1.2474 0.00000
33 1.4392 0.00000
34 1.6599 0.00000
35 1.6763 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1887 2.00000
2 -23.9945 2.00000
3 -23.6613 2.00000
4 -23.3229 2.00000
5 -14.0851 2.00000
6 -13.3459 2.00000
7 -12.6185 2.00000
8 -11.5645 2.00000
9 -10.5705 2.00000
10 -9.7323 2.00000
11 -9.4440 2.00000
12 -9.2696 2.00000
13 -9.0346 2.00000
14 -8.5994 2.00000
15 -8.4631 2.00000
16 -8.1997 2.00000
17 -7.8966 2.00000
18 -7.7070 2.00000
19 -7.1608 2.00000
20 -6.8257 2.00000
21 -6.6927 2.00000
22 -6.5598 2.00000
23 -6.3693 2.00056
24 -6.2204 2.01357
25 -5.9670 1.97101
26 -0.0038 0.00000
27 0.0781 0.00000
28 0.5069 0.00000
29 0.6435 0.00000
30 0.9669 0.00000
31 0.9798 0.00000
32 1.0554 0.00000
33 1.4313 0.00000
34 1.5893 0.00000
35 1.6930 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1887 2.00000
2 -23.9945 2.00000
3 -23.6615 2.00000
4 -23.3228 2.00000
5 -14.0855 2.00000
6 -13.3457 2.00000
7 -12.6175 2.00000
8 -11.5646 2.00000
9 -10.5727 2.00000
10 -9.7326 2.00000
11 -9.4446 2.00000
12 -9.2692 2.00000
13 -9.0335 2.00000
14 -8.5997 2.00000
15 -8.4601 2.00000
16 -8.1993 2.00000
17 -7.8940 2.00000
18 -7.7077 2.00000
19 -7.1642 2.00000
20 -6.8217 2.00000
21 -6.6892 2.00000
22 -6.5583 2.00000
23 -6.3767 2.00046
24 -6.2197 2.01372
25 -5.9735 1.98782
26 0.0365 0.00000
27 0.1024 0.00000
28 0.4828 0.00000
29 0.6541 0.00000
30 0.7698 0.00000
31 1.0085 0.00000
32 1.1576 0.00000
33 1.4155 0.00000
34 1.6238 0.00000
35 1.6994 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1887 2.00000
2 -23.9945 2.00000
3 -23.6614 2.00000
4 -23.3229 2.00000
5 -14.0851 2.00000
6 -13.3458 2.00000
7 -12.6186 2.00000
8 -11.5643 2.00000
9 -10.5698 2.00000
10 -9.7319 2.00000
11 -9.4463 2.00000
12 -9.2693 2.00000
13 -9.0337 2.00000
14 -8.5994 2.00000
15 -8.4629 2.00000
16 -8.1991 2.00000
17 -7.8970 2.00000
18 -7.7071 2.00000
19 -7.1626 2.00000
20 -6.8263 2.00000
21 -6.6922 2.00000
22 -6.5601 2.00000
23 -6.3715 2.00053
24 -6.2135 2.01521
25 -5.9717 1.98343
26 0.0546 0.00000
27 0.1023 0.00000
28 0.5874 0.00000
29 0.7008 0.00000
30 0.8421 0.00000
31 1.0332 0.00000
32 1.2061 0.00000
33 1.2902 0.00000
34 1.4641 0.00000
35 1.5374 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1888 2.00000
2 -23.9945 2.00000
3 -23.6614 2.00000
4 -23.3228 2.00000
5 -14.0852 2.00000
6 -13.3456 2.00000
7 -12.6187 2.00000
8 -11.5646 2.00000
9 -10.5700 2.00000
10 -9.7326 2.00000
11 -9.4447 2.00000
12 -9.2707 2.00000
13 -9.0327 2.00000
14 -8.5980 2.00000
15 -8.4632 2.00000
16 -8.2006 2.00000
17 -7.8974 2.00000
18 -7.7067 2.00000
19 -7.1628 2.00000
20 -6.8222 2.00000
21 -6.6925 2.00000
22 -6.5579 2.00000
23 -6.3739 2.00050
24 -6.2206 2.01353
25 -5.9667 1.97017
26 0.0467 0.00000
27 0.1284 0.00000
28 0.5324 0.00000
29 0.6737 0.00000
30 0.8018 0.00000
31 0.9948 0.00000
32 1.1342 0.00000
33 1.3193 0.00000
34 1.4497 0.00000
35 1.7504 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1886 2.00000
2 -23.9944 2.00000
3 -23.6614 2.00000
4 -23.3229 2.00000
5 -14.0855 2.00000
6 -13.3457 2.00000
7 -12.6176 2.00000
8 -11.5644 2.00000
9 -10.5719 2.00000
10 -9.7322 2.00000
11 -9.4466 2.00000
12 -9.2690 2.00000
13 -9.0327 2.00000
14 -8.5995 2.00000
15 -8.4598 2.00000
16 -8.1985 2.00000
17 -7.8944 2.00000
18 -7.7080 2.00000
19 -7.1660 2.00000
20 -6.8222 2.00000
21 -6.6888 2.00000
22 -6.5587 2.00000
23 -6.3786 2.00044
24 -6.2129 2.01536
25 -5.9785 1.99930
26 0.0550 0.00000
27 0.1778 0.00000
28 0.6128 0.00000
29 0.6415 0.00000
30 0.7982 0.00000
31 0.9907 0.00000
32 1.1908 0.00000
33 1.2747 0.00000
34 1.4123 0.00000
35 1.5988 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1884 2.00000
2 -23.9941 2.00000
3 -23.6609 2.00000
4 -23.3225 2.00000
5 -14.0850 2.00000
6 -13.3454 2.00000
7 -12.6185 2.00000
8 -11.5640 2.00000
9 -10.5690 2.00000
10 -9.7319 2.00000
11 -9.4467 2.00000
12 -9.2700 2.00000
13 -9.0316 2.00000
14 -8.5976 2.00000
15 -8.4624 2.00000
16 -8.1995 2.00000
17 -7.8973 2.00000
18 -7.7061 2.00000
19 -7.1641 2.00000
20 -6.8222 2.00000
21 -6.6916 2.00000
22 -6.5578 2.00000
23 -6.3753 2.00048
24 -6.2130 2.01532
25 -5.9711 1.98185
26 0.0933 0.00000
27 0.1605 0.00000
28 0.5801 0.00000
29 0.6560 0.00000
30 0.9485 0.00000
31 1.0882 0.00000
32 1.1280 0.00000
33 1.2892 0.00000
34 1.4112 0.00000
35 1.5057 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
13.678 -16.759 -0.033 -0.019 0.001 0.041 0.024 -0.001
-16.759 20.564 0.042 0.025 -0.001 -0.053 -0.031 0.001
-0.033 0.042 -10.238 0.019 -0.042 12.645 -0.025 0.055
-0.019 0.025 0.019 -10.253 0.067 -0.025 12.665 -0.090
0.001 -0.001 -0.042 0.067 -10.336 0.055 -0.090 12.776
0.041 -0.053 12.645 -0.025 0.055 -15.536 0.033 -0.075
0.024 -0.031 -0.025 12.665 -0.090 0.033 -15.563 0.121
-0.001 0.001 0.055 -0.090 12.776 -0.075 0.121 -15.713
total augmentation occupancy for first ion, spin component: 1
3.020 0.579 0.113 0.066 -0.003 0.045 0.027 -0.001
0.579 0.140 0.106 0.062 -0.002 0.020 0.012 -0.000
0.113 0.106 2.265 -0.037 0.084 0.275 -0.025 0.057
0.066 0.062 -0.037 2.305 -0.135 -0.025 0.297 -0.092
-0.003 -0.002 0.084 -0.135 2.461 0.057 -0.092 0.409
0.045 0.020 0.275 -0.025 0.057 0.038 -0.007 0.016
0.027 0.012 -0.025 0.297 -0.092 -0.007 0.044 -0.026
-0.001 -0.000 0.057 -0.092 0.409 0.016 -0.026 0.076
------------------------ 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 -29.43429 857.53548 11.62407 -18.88236 -96.78142 -592.41349
Hartree 706.66288 1311.54660 791.41231 -37.13412 -56.06058 -425.92106
E(xc) -204.03506 -203.48360 -204.25473 0.12600 -0.08954 -0.31596
Local -1252.75424 -2726.49442 -1395.85522 65.64695 148.71053 1006.16763
n-local 17.01519 16.66557 15.72530 0.39627 -0.34968 -0.16059
augment 6.93594 6.62909 8.11953 -0.65883 0.23477 0.42287
Kinetic 744.54139 726.78494 762.26435 -9.53342 4.20609 12.16654
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5351332 -3.2832848 -3.4313513 -0.0395141 -0.1298261 -0.0540621
in kB -5.6639103 -5.2604045 -5.4976332 -0.0633087 -0.2080045 -0.0866170
external PRESSURE = -5.4739827 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.267E+02 0.159E+03 0.572E+02 0.270E+02 -.173E+03 -.651E+02 -.267E+00 0.134E+02 0.790E+01 -.713E-04 -.330E-03 0.353E-03
-.478E+02 -.338E+02 0.143E+03 0.417E+02 0.285E+02 -.160E+03 0.621E+01 0.542E+01 0.170E+02 0.753E-03 0.543E-03 0.483E-03
0.121E+02 0.650E+02 -.149E+03 0.314E+00 -.691E+02 0.163E+03 -.124E+02 0.414E+01 -.138E+02 -.310E-03 -.278E-03 -.179E-04
0.995E+02 -.155E+03 0.410E+02 -.130E+03 0.158E+03 -.634E+02 0.308E+02 -.333E+01 0.225E+02 -.673E-03 0.570E-03 0.888E-04
0.104E+03 0.137E+03 0.881E+00 -.107E+03 -.140E+03 -.120E+01 0.269E+01 0.235E+01 0.273E+00 -.474E-03 -.472E-03 0.231E-03
-.156E+03 0.662E+02 0.166E+02 0.160E+03 -.671E+02 -.161E+02 -.369E+01 0.850E+00 -.494E+00 0.819E-03 -.101E-02 0.651E-03
0.895E+02 -.380E+02 -.139E+03 -.909E+02 0.397E+02 0.142E+03 0.149E+01 -.171E+01 -.250E+01 -.235E-03 0.714E-03 -.164E-03
-.243E+02 -.145E+03 0.400E+02 0.239E+02 0.148E+03 -.402E+02 0.395E+00 -.307E+01 0.233E+00 -.728E-04 0.151E-02 0.105E-03
0.665E+01 0.449E+02 -.218E+02 -.651E+01 -.477E+02 0.233E+02 -.152E+00 0.278E+01 -.150E+01 -.549E-04 -.676E-04 0.215E-04
0.444E+02 0.139E+02 0.266E+02 -.469E+02 -.137E+02 -.284E+02 0.250E+01 -.166E+00 0.187E+01 -.302E-04 -.503E-04 0.910E-04
-.317E+02 0.306E+02 0.311E+02 0.331E+02 -.325E+02 -.332E+02 -.143E+01 0.189E+01 0.215E+01 0.654E-04 -.101E-03 -.305E-05
-.420E+02 -.751E+00 -.301E+02 0.439E+02 0.140E+01 0.325E+02 -.186E+01 -.663E+00 -.242E+01 0.784E-04 -.322E-04 0.700E-04
0.487E+02 0.271E+00 -.169E+02 -.518E+02 -.621E+00 0.172E+02 0.315E+01 0.354E+00 -.266E+00 -.102E-04 0.312E-04 0.527E-05
-.884E+01 -.155E+02 -.458E+02 0.102E+02 0.163E+02 0.485E+02 -.138E+01 -.829E+00 -.271E+01 -.169E-04 0.645E-04 0.173E-04
0.278E+02 -.243E+02 0.247E+02 -.306E+02 0.252E+02 -.259E+02 0.280E+01 -.859E+00 0.119E+01 0.308E-04 0.744E-04 0.688E-05
-.298E+02 -.259E+02 0.231E+02 0.322E+02 0.272E+02 -.247E+02 -.233E+01 -.129E+01 0.162E+01 -.264E-04 0.708E-04 -.892E-06
-.164E+02 -.289E+02 -.245E+02 0.167E+02 0.298E+02 0.272E+02 -.263E+00 -.921E+00 -.279E+01 -.122E-04 0.828E-04 0.214E-04
-.685E+02 -.649E+02 -.501E+01 0.755E+02 0.691E+02 0.485E+01 -.704E+01 -.425E+01 0.121E+00 -.407E-03 -.127E-03 0.272E-04
-----------------------------------------------------------------------------------------------
-.193E+02 -.141E+02 -.283E+02 -.568E-13 0.284E-13 0.471E-13 0.192E+02 0.141E+02 0.283E+02 -.648E-03 0.119E-02 0.199E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.61253 2.60267 4.80596 0.030618 0.022642 -0.009483
5.52016 4.79091 3.50560 0.030456 0.030420 0.011455
3.22663 3.67133 6.87021 -0.065711 0.062912 0.013884
2.75041 6.28392 6.16883 0.005122 -0.028305 0.101248
3.27023 2.47823 5.74039 0.010826 -0.048695 -0.046864
5.94078 3.39936 4.26630 -0.039637 -0.067371 0.032817
2.53739 5.10492 7.31456 0.045753 -0.014658 -0.069072
5.41144 6.43259 3.58613 -0.014216 -0.028462 -0.012190
3.34048 1.16811 6.44663 -0.014777 0.064231 -0.007110
2.07111 2.56198 4.85259 0.052603 0.008040 0.058149
6.60797 2.51956 3.27092 -0.011885 0.024181 0.037040
6.82741 3.72304 5.42419 -0.024808 -0.010779 -0.029675
1.06416 4.93221 7.43759 0.056475 0.003906 -0.017036
3.19199 5.50102 8.59324 -0.028857 -0.027638 0.001499
4.09794 6.84680 3.02278 0.011434 0.038307 -0.004367
6.52919 7.04904 2.81290 -0.021931 -0.001544 0.023302
5.50720 6.89112 5.01450 -0.000021 -0.001885 -0.038262
3.59384 6.76836 6.17727 -0.021444 -0.025301 -0.045334
-----------------------------------------------------------------------------------
total drift: -0.019657 0.012133 0.000924
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4417445241 eV
energy without entropy= -90.4578157777 energy(sigma->0) = -90.44710161
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.980 0.004 4.218
2 1.234 2.974 0.005 4.213
3 1.237 2.969 0.005 4.211
4 1.246 2.941 0.011 4.198
5 0.670 0.954 0.306 1.930
6 0.670 0.956 0.309 1.934
7 0.675 0.957 0.295 1.927
8 0.687 0.975 0.204 1.866
9 0.152 0.001 0.000 0.153
10 0.151 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.152
14 0.152 0.001 0.000 0.152
15 0.151 0.001 0.000 0.151
16 0.150 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.72 1.14 26.03
total amount of memory used by VASP MPI-rank0 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 163.642
User time (sec): 162.350
System time (sec): 1.292
Elapsed time (sec): 163.947
Maximum memory used (kb): 887816.
Average memory used (kb): N/A
Minor page faults: 175018
Major page faults: 0
Voluntary context switches: 5715