iterations/neb0_image04_iter166_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 04:13:58
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 0.466 0.249 0.487- 6 1.64 5 1.64
2 0.539 0.497 0.412- 6 1.64 8 1.65
3 0.300 0.353 0.676- 5 1.63 7 1.65
4 0.296 0.592 0.570- 18 0.97 7 1.65
5 0.326 0.231 0.572- 9 1.49 10 1.49 3 1.63 1 1.64
6 0.590 0.345 0.443- 11 1.49 12 1.50 1 1.64 2 1.64
7 0.257 0.510 0.707- 14 1.49 13 1.49 4 1.65 3 1.65
8 0.555 0.661 0.399- 15 1.47 17 1.49 16 1.49 2 1.65
9 0.338 0.107 0.652- 5 1.49
10 0.215 0.219 0.472- 5 1.49
11 0.649 0.290 0.318- 6 1.49
12 0.692 0.344 0.553- 6 1.50
13 0.111 0.518 0.738- 7 1.49
14 0.342 0.554 0.820- 7 1.49
15 0.428 0.733 0.417- 8 1.47
16 0.607 0.692 0.262- 8 1.49
17 0.650 0.710 0.502- 8 1.49
18 0.249 0.668 0.533- 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)
0.465662350 0.248567110 0.487159180
0.539026960 0.497453280 0.412070010
0.299873090 0.353231570 0.676443480
0.296007590 0.591994290 0.569535940
0.325884870 0.230945280 0.571617360
0.590142130 0.345028750 0.442732120
0.256661850 0.509549900 0.706850590
0.555188760 0.661015720 0.398911220
0.338329570 0.106540020 0.652032280
0.215395870 0.219487690 0.471696350
0.648894720 0.289548180 0.317721310
0.692127590 0.344214590 0.552513380
0.111038420 0.518189400 0.737575220
0.342069270 0.554449390 0.819808150
0.428039010 0.732687570 0.417417930
0.606817930 0.691574850 0.262039790
0.650086340 0.710345360 0.502268680
0.248839730 0.667694920 0.532665050
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)
0.46566235 0.24856711 0.48715918
0.53902696 0.49745328 0.41207001
0.29987309 0.35323157 0.67644348
0.29600759 0.59199429 0.56953594
0.32588487 0.23094528 0.57161736
0.59014213 0.34502875 0.44273212
0.25666185 0.50954990 0.70685059
0.55518876 0.66101572 0.39891122
0.33832957 0.10654002 0.65203228
0.21539587 0.21948769 0.47169635
0.64889472 0.28954818 0.31772131
0.69212759 0.34421459 0.55251338
0.11103842 0.51818940 0.73757522
0.34206927 0.55444939 0.81980815
0.42803901 0.73268757 0.41741793
0.60681793 0.69157485 0.26203979
0.65008634 0.71034536 0.50226868
0.24883973 0.66769492 0.53266505
position of ions in cartesian coordinates (Angst):
4.65662350 2.48567110 4.87159180
5.39026960 4.97453280 4.12070010
2.99873090 3.53231570 6.76443480
2.96007590 5.91994290 5.69535940
3.25884870 2.30945280 5.71617360
5.90142130 3.45028750 4.42732120
2.56661850 5.09549900 7.06850590
5.55188760 6.61015720 3.98911220
3.38329570 1.06540020 6.52032280
2.15395870 2.19487690 4.71696350
6.48894720 2.89548180 3.17721310
6.92127590 3.44214590 5.52513380
1.11038420 5.18189400 7.37575220
3.42069270 5.54449390 8.19808150
4.28039010 7.32687570 4.17417930
6.06817930 6.91574850 2.62039790
6.50086340 7.10345360 5.02268680
2.48839730 6.67694920 5.32665050
--------------------------------------------------------------------------------------------------------
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 1347
Maximum index for augmentation-charges 4064 (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) : 0.3637276E+03 (-0.1435571E+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 = 953.98694077
-Hartree energ DENC = -2747.34319902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.94208074
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00063605
eigenvalues EBANDS = -275.58365594
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.72762059 eV
energy without entropy = 363.72698454 energy(sigma->0) = 363.72740857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 874
total energy-change (2. order) :-0.3630209E+03 (-0.3501394E+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 = 953.98694077
-Hartree energ DENC = -2747.34319902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.94208074
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00512620
eigenvalues EBANDS = -638.60908436
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.70668231 eV
energy without entropy = 0.70155611 energy(sigma->0) = 0.70497358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.9662740E+02 (-0.9631847E+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 = 953.98694077
-Hartree energ DENC = -2747.34319902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.94208074
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01877735
eigenvalues EBANDS = -735.25013985
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.92072202 eV
energy without entropy = -95.93949938 energy(sigma->0) = -95.92698114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4297323E+01 (-0.4287466E+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 = 953.98694077
-Hartree energ DENC = -2747.34319902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.94208074
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02365331
eigenvalues EBANDS = -739.55233902
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.21804523 eV
energy without entropy = -100.24169855 energy(sigma->0) = -100.22592967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8206594E-01 (-0.8203241E-01)
number of electron 50.0000043 magnetization
augmentation part 2.6862208 magnetization
Broyden mixing:
rms(total) = 0.22323E+01 rms(broyden)= 0.22313E+01
rms(prec ) = 0.27463E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 953.98694077
-Hartree energ DENC = -2747.34319902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.94208074
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02327317
eigenvalues EBANDS = -739.63402482
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.30011118 eV
energy without entropy = -100.32338435 energy(sigma->0) = -100.30786890
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 682
total energy-change (2. order) : 0.8701421E+01 (-0.3097860E+01)
number of electron 50.0000040 magnetization
augmentation part 2.1235831 magnetization
Broyden mixing:
rms(total) = 0.11629E+01 rms(broyden)= 0.11625E+01
rms(prec ) = 0.13002E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1739
1.1739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 953.98694077
-Hartree energ DENC = -2851.57613091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.68220969
PAW double counting = 3112.78975863 -3051.22818324
entropy T*S EENTRO = 0.02823447
eigenvalues EBANDS = -631.91667124
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.59869065 eV
energy without entropy = -91.62692511 energy(sigma->0) = -91.60810213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8610580E+00 (-0.1789427E+00)
number of electron 50.0000039 magnetization
augmentation part 2.0373981 magnetization
Broyden mixing:
rms(total) = 0.48401E+00 rms(broyden)= 0.48395E+00
rms(prec ) = 0.59384E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2758
1.1351 1.4165
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 953.98694077
-Hartree energ DENC = -2878.86471837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.79968318
PAW double counting = 4737.42785906 -4675.99337673
entropy T*S EENTRO = 0.02687153
eigenvalues EBANDS = -605.75604325
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.73763262 eV
energy without entropy = -90.76450415 energy(sigma->0) = -90.74658980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4091522E+00 (-0.5671103E-01)
number of electron 50.0000038 magnetization
augmentation part 2.0589827 magnetization
Broyden mixing:
rms(total) = 0.16223E+00 rms(broyden)= 0.16221E+00
rms(prec ) = 0.22849E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4609
2.1716 1.1056 1.1056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 953.98694077
-Hartree energ DENC = -2894.99840636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.08283039
PAW double counting = 5480.22042460 -5418.79755511
entropy T*S EENTRO = 0.02708467
eigenvalues EBANDS = -590.48495060
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32848045 eV
energy without entropy = -90.35556513 energy(sigma->0) = -90.33750868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9479680E-01 (-0.1332414E-01)
number of electron 50.0000038 magnetization
augmentation part 2.0627995 magnetization
Broyden mixing:
rms(total) = 0.43812E-01 rms(broyden)= 0.43789E-01
rms(prec ) = 0.92211E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4926
2.3644 1.1183 1.1183 1.3696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 953.98694077
-Hartree energ DENC = -2911.23384673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.08332999
PAW double counting = 5766.77510310 -5705.40600450
entropy T*S EENTRO = 0.02706794
eigenvalues EBANDS = -575.10142543
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23368365 eV
energy without entropy = -90.26075160 energy(sigma->0) = -90.24270630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9030880E-02 (-0.4894812E-02)
number of electron 50.0000038 magnetization
augmentation part 2.0517724 magnetization
Broyden mixing:
rms(total) = 0.34551E-01 rms(broyden)= 0.34535E-01
rms(prec ) = 0.60926E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5539
2.2558 2.2558 0.9444 1.1566 1.1566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 953.98694077
-Hartree energ DENC = -2920.20898468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45747361
PAW double counting = 5806.88880410 -5745.53518308
entropy T*S EENTRO = 0.02720634
eigenvalues EBANDS = -566.47606102
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22465277 eV
energy without entropy = -90.25185912 energy(sigma->0) = -90.23372155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.5191480E-02 (-0.1174716E-02)
number of electron 50.0000038 magnetization
augmentation part 2.0581402 magnetization
Broyden mixing:
rms(total) = 0.14969E-01 rms(broyden)= 0.14956E-01
rms(prec ) = 0.35460E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5214
2.4593 2.4593 1.1517 1.1517 0.9533 0.9533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 953.98694077
-Hartree energ DENC = -2921.62691324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38878350
PAW double counting = 5738.03928064 -5676.64128354
entropy T*S EENTRO = 0.02685473
eigenvalues EBANDS = -565.03865831
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22984425 eV
energy without entropy = -90.25669899 energy(sigma->0) = -90.23879583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.1784369E-02 (-0.3980016E-03)
number of electron 50.0000038 magnetization
augmentation part 2.0579694 magnetization
Broyden mixing:
rms(total) = 0.13551E-01 rms(broyden)= 0.13550E-01
rms(prec ) = 0.25827E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5302
2.7722 2.6188 1.1697 1.1697 0.9444 1.0184 1.0184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 953.98694077
-Hartree energ DENC = -2924.41514268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48147590
PAW double counting = 5746.34809959 -5684.94661074
entropy T*S EENTRO = 0.02703472
eigenvalues EBANDS = -562.34857737
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23162862 eV
energy without entropy = -90.25866334 energy(sigma->0) = -90.24064019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 615
total energy-change (2. order) :-0.3499384E-02 (-0.2979364E-03)
number of electron 50.0000038 magnetization
augmentation part 2.0553583 magnetization
Broyden mixing:
rms(total) = 0.76036E-02 rms(broyden)= 0.75956E-02
rms(prec ) = 0.15416E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6635
3.4143 2.3890 2.3890 1.1454 1.1454 0.9533 0.9361 0.9361
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 953.98694077
-Hartree energ DENC = -2926.10993011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51051603
PAW double counting = 5741.96958717 -5680.56471151
entropy T*S EENTRO = 0.02716835
eigenvalues EBANDS = -560.68984989
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23512801 eV
energy without entropy = -90.26229636 energy(sigma->0) = -90.24418412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 644
total energy-change (2. order) :-0.4027833E-02 (-0.1010526E-03)
number of electron 50.0000038 magnetization
augmentation part 2.0548059 magnetization
Broyden mixing:
rms(total) = 0.55312E-02 rms(broyden)= 0.55302E-02
rms(prec ) = 0.90775E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8005
4.8353 2.6320 2.3296 1.1950 1.1950 1.1204 0.9328 0.9820 0.9820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 953.98694077
-Hartree energ DENC = -2927.53076760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54249540
PAW double counting = 5749.12764683 -5687.71968250
entropy T*S EENTRO = 0.02714068
eigenvalues EBANDS = -559.30808061
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23915584 eV
energy without entropy = -90.26629652 energy(sigma->0) = -90.24820273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2389819E-02 (-0.4466384E-04)
number of electron 50.0000038 magnetization
augmentation part 2.0551420 magnetization
Broyden mixing:
rms(total) = 0.23177E-02 rms(broyden)= 0.23160E-02
rms(prec ) = 0.45097E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8561
5.6382 2.6972 2.1886 1.8024 1.1663 1.1663 0.9523 0.9743 0.9877 0.9877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 953.98694077
-Hartree energ DENC = -2927.77934586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53208889
PAW double counting = 5740.14997181 -5678.74186242
entropy T*S EENTRO = 0.02711733
eigenvalues EBANDS = -559.05160737
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24154566 eV
energy without entropy = -90.26866299 energy(sigma->0) = -90.25058477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 663
total energy-change (2. order) :-0.1688509E-02 (-0.2345505E-04)
number of electron 50.0000038 magnetization
augmentation part 2.0557854 magnetization
Broyden mixing:
rms(total) = 0.21038E-02 rms(broyden)= 0.21027E-02
rms(prec ) = 0.32601E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9068
6.1684 2.9697 2.3307 2.0701 1.0071 1.0071 1.2177 1.2177 1.1083 0.9389
0.9389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 953.98694077
-Hartree energ DENC = -2927.68418005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51984382
PAW double counting = 5739.11685292 -5677.70751554
entropy T*S EENTRO = 0.02710161
eigenvalues EBANDS = -559.13742888
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24323417 eV
energy without entropy = -90.27033578 energy(sigma->0) = -90.25226804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 668
total energy-change (2. order) :-0.8045272E-03 (-0.9684279E-05)
number of electron 50.0000038 magnetization
augmentation part 2.0559311 magnetization
Broyden mixing:
rms(total) = 0.14291E-02 rms(broyden)= 0.14288E-02
rms(prec ) = 0.19838E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8961
6.4156 3.1230 2.5132 2.1474 1.4314 1.0152 1.0152 1.1124 1.1124 0.9290
0.9693 0.9693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 953.98694077
-Hartree energ DENC = -2927.70999380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51846024
PAW double counting = 5741.16615075 -5679.75710872
entropy T*S EENTRO = 0.02711061
eigenvalues EBANDS = -559.11074974
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24403870 eV
energy without entropy = -90.27114931 energy(sigma->0) = -90.25307557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2190796E-03 (-0.4689650E-05)
number of electron 50.0000038 magnetization
augmentation part 2.0554693 magnetization
Broyden mixing:
rms(total) = 0.68896E-03 rms(broyden)= 0.68779E-03
rms(prec ) = 0.10238E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9447
6.9808 3.7151 2.5784 2.2457 1.2642 0.9347 1.0488 1.1429 1.1429 1.0882
1.0882 1.0255 1.0255
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 953.98694077
-Hartree energ DENC = -2927.76143264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52131149
PAW double counting = 5743.01211751 -5681.60397353
entropy T*S EENTRO = 0.02711936
eigenvalues EBANDS = -559.06149192
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24425778 eV
energy without entropy = -90.27137713 energy(sigma->0) = -90.25329756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 446
total energy-change (2. order) :-0.1253764E-03 (-0.1199723E-05)
number of electron 50.0000038 magnetization
augmentation part 2.0554307 magnetization
Broyden mixing:
rms(total) = 0.34255E-03 rms(broyden)= 0.34235E-03
rms(prec ) = 0.53895E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9844
7.4651 4.1542 2.6038 2.3504 1.6514 1.2202 1.2202 1.1423 0.9933 0.9534
1.0494 1.0494 0.9640 0.9640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 953.98694077
-Hartree energ DENC = -2927.75833531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52087178
PAW double counting = 5742.83293806 -5681.42478865
entropy T*S EENTRO = 0.02711667
eigenvalues EBANDS = -559.06427767
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24438315 eV
energy without entropy = -90.27149982 energy(sigma->0) = -90.25342204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 445
total energy-change (2. order) :-0.7874985E-04 (-0.1000437E-05)
number of electron 50.0000038 magnetization
augmentation part 2.0554051 magnetization
Broyden mixing:
rms(total) = 0.29616E-03 rms(broyden)= 0.29604E-03
rms(prec ) = 0.40464E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0073
7.5771 4.6083 2.6523 2.5112 2.0686 1.1857 1.1857 0.9983 0.9983 1.1648
1.1648 1.0957 0.9116 0.9934 0.9934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 953.98694077
-Hartree energ DENC = -2927.75234073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52085920
PAW double counting = 5742.62129252 -5681.21316023
entropy T*S EENTRO = 0.02711645
eigenvalues EBANDS = -559.07032107
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24446190 eV
energy without entropy = -90.27157836 energy(sigma->0) = -90.25350072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 476
total energy-change (2. order) :-0.3196529E-04 (-0.3728724E-06)
number of electron 50.0000038 magnetization
augmentation part 2.0554262 magnetization
Broyden mixing:
rms(total) = 0.18166E-03 rms(broyden)= 0.18162E-03
rms(prec ) = 0.23274E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0058
7.7308 4.6992 2.7211 2.2609 2.2609 1.6377 1.1516 1.1516 1.0034 1.0034
1.1906 1.1906 1.0810 1.0810 0.9644 0.9644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 953.98694077
-Hartree energ DENC = -2927.74148320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52044724
PAW double counting = 5742.27710132 -5680.86882453
entropy T*S EENTRO = 0.02711746
eigenvalues EBANDS = -559.08094413
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24449387 eV
energy without entropy = -90.27161133 energy(sigma->0) = -90.25353302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 458
total energy-change (2. order) :-0.1042248E-04 (-0.2510338E-06)
number of electron 50.0000038 magnetization
augmentation part 2.0554848 magnetization
Broyden mixing:
rms(total) = 0.17374E-03 rms(broyden)= 0.17365E-03
rms(prec ) = 0.22040E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9903
7.8043 4.8717 2.7797 2.7797 2.1862 1.7069 1.2148 1.2148 1.0087 1.0087
1.1296 1.1296 1.1089 0.9393 0.9393 1.0065 1.0065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 953.98694077
-Hartree energ DENC = -2927.73834781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52025776
PAW double counting = 5741.91587585 -5680.50752228
entropy T*S EENTRO = 0.02711711
eigenvalues EBANDS = -559.08397688
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24450429 eV
energy without entropy = -90.27162140 energy(sigma->0) = -90.25354333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.1730141E-05 (-0.6955088E-07)
number of electron 50.0000038 magnetization
augmentation part 2.0554848 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 953.98694077
-Hartree energ DENC = -2927.73784765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52021461
PAW double counting = 5741.80299280 -5680.39463283
entropy T*S EENTRO = 0.02711601
eigenvalues EBANDS = -559.08444092
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24450602 eV
energy without entropy = -90.27162203 energy(sigma->0) = -90.25354469
--------------------------------------------------------------------------------------------------------
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 -79.6762 2 -79.5901 3 -79.5386 4 -79.5223 5 -93.0417
6 -93.0861 7 -92.9299 8 -92.6301 9 -39.5759 10 -39.5773
11 -39.6062 12 -39.6183 13 -39.5310 14 -39.3868 15 -39.7036
16 -39.5284 17 -39.5969 18 -44.0018
E-fermi : -5.6851 XC(G=0): -2.6523 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1614 2.00000
2 -23.9120 2.00000
3 -23.5532 2.00000
4 -23.2560 2.00000
5 -14.0870 2.00000
6 -13.4235 2.00000
7 -12.6161 2.00000
8 -11.5044 2.00000
9 -10.4423 2.00000
10 -9.8449 2.00000
11 -9.3375 2.00000
12 -9.2567 2.00000
13 -8.8036 2.00000
14 -8.7233 2.00000
15 -8.3501 2.00000
16 -8.0723 2.00000
17 -7.8195 2.00000
18 -7.2092 2.00000
19 -7.1768 2.00000
20 -6.9947 2.00000
21 -6.6974 2.00000
22 -6.3811 2.00001
23 -6.1606 2.00393
24 -5.9182 2.06975
25 -5.8264 1.92444
26 -0.0446 0.00000
27 0.2017 0.00000
28 0.5034 0.00000
29 0.6551 0.00000
30 0.9553 0.00000
31 1.1809 0.00000
32 1.4070 0.00000
33 1.5249 0.00000
34 1.6040 0.00000
35 1.7821 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1619 2.00000
2 -23.9125 2.00000
3 -23.5536 2.00000
4 -23.2565 2.00000
5 -14.0872 2.00000
6 -13.4238 2.00000
7 -12.6165 2.00000
8 -11.5052 2.00000
9 -10.4412 2.00000
10 -9.8455 2.00000
11 -9.3408 2.00000
12 -9.2566 2.00000
13 -8.8032 2.00000
14 -8.7226 2.00000
15 -8.3505 2.00000
16 -8.0735 2.00000
17 -7.8203 2.00000
18 -7.2094 2.00000
19 -7.1775 2.00000
20 -6.9968 2.00000
21 -6.6979 2.00000
22 -6.3831 2.00001
23 -6.1614 2.00386
24 -5.9155 2.06913
25 -5.8310 1.93973
26 0.1345 0.00000
27 0.2672 0.00000
28 0.4981 0.00000
29 0.5850 0.00000
30 0.8732 0.00000
31 1.0160 0.00000
32 1.3149 0.00000
33 1.4203 0.00000
34 1.6142 0.00000
35 1.7233 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1618 2.00000
2 -23.9124 2.00000
3 -23.5536 2.00000
4 -23.2566 2.00000
5 -14.0867 2.00000
6 -13.4238 2.00000
7 -12.6181 2.00000
8 -11.5051 2.00000
9 -10.4375 2.00000
10 -9.8477 2.00000
11 -9.3406 2.00000
12 -9.2600 2.00000
13 -8.8035 2.00000
14 -8.7183 2.00000
15 -8.3516 2.00000
16 -8.0746 2.00000
17 -7.8233 2.00000
18 -7.2082 2.00000
19 -7.1773 2.00000
20 -6.9959 2.00000
21 -6.6976 2.00000
22 -6.3780 2.00001
23 -6.1641 2.00365
24 -5.9198 2.07005
25 -5.8231 1.91283
26 0.0180 0.00000
27 0.2627 0.00000
28 0.4670 0.00000
29 0.6993 0.00000
30 0.9293 0.00000
31 1.0490 0.00000
32 1.1598 0.00000
33 1.5665 0.00000
34 1.6910 0.00000
35 1.7554 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1619 2.00000
2 -23.9125 2.00000
3 -23.5536 2.00000
4 -23.2566 2.00000
5 -14.0873 2.00000
6 -13.4238 2.00000
7 -12.6165 2.00000
8 -11.5051 2.00000
9 -10.4422 2.00000
10 -9.8455 2.00000
11 -9.3378 2.00000
12 -9.2576 2.00000
13 -8.8038 2.00000
14 -8.7237 2.00000
15 -8.3499 2.00000
16 -8.0742 2.00000
17 -7.8198 2.00000
18 -7.2097 2.00000
19 -7.1776 2.00000
20 -6.9957 2.00000
21 -6.6981 2.00000
22 -6.3812 2.00001
23 -6.1617 2.00384
24 -5.9188 2.06987
25 -5.8277 1.92869
26 0.0160 0.00000
27 0.2210 0.00000
28 0.5518 0.00000
29 0.6924 0.00000
30 0.7520 0.00000
31 1.2658 0.00000
32 1.3366 0.00000
33 1.4603 0.00000
34 1.5797 0.00000
35 1.6841 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1617 2.00000
2 -23.9125 2.00000
3 -23.5536 2.00000
4 -23.2566 2.00000
5 -14.0867 2.00000
6 -13.4238 2.00000
7 -12.6180 2.00000
8 -11.5052 2.00000
9 -10.4360 2.00000
10 -9.8479 2.00000
11 -9.3434 2.00000
12 -9.2594 2.00000
13 -8.8027 2.00000
14 -8.7169 2.00000
15 -8.3514 2.00000
16 -8.0750 2.00000
17 -7.8236 2.00000
18 -7.2077 2.00000
19 -7.1773 2.00000
20 -6.9971 2.00000
21 -6.6974 2.00000
22 -6.3794 2.00001
23 -6.1642 2.00364
24 -5.9164 2.06936
25 -5.8267 1.92546
26 0.1953 0.00000
27 0.3075 0.00000
28 0.5409 0.00000
29 0.5842 0.00000
30 0.8127 0.00000
31 1.0718 0.00000
32 1.1889 0.00000
33 1.3771 0.00000
34 1.4477 0.00000
35 1.7160 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1618 2.00000
2 -23.9124 2.00000
3 -23.5535 2.00000
4 -23.2567 2.00000
5 -14.0867 2.00000
6 -13.4237 2.00000
7 -12.6181 2.00000
8 -11.5051 2.00000
9 -10.4371 2.00000
10 -9.8479 2.00000
11 -9.3405 2.00000
12 -9.2605 2.00000
13 -8.8032 2.00000
14 -8.7180 2.00000
15 -8.3509 2.00000
16 -8.0758 2.00000
17 -7.8232 2.00000
18 -7.2078 2.00000
19 -7.1771 2.00000
20 -6.9959 2.00000
21 -6.6974 2.00000
22 -6.3775 2.00001
23 -6.1648 2.00360
24 -5.9196 2.07002
25 -5.8238 1.91511
26 0.0394 0.00000
27 0.2865 0.00000
28 0.5380 0.00000
29 0.7081 0.00000
30 0.8859 0.00000
31 0.9941 0.00000
32 1.3334 0.00000
33 1.4624 0.00000
34 1.5236 0.00000
35 1.6226 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1619 2.00000
2 -23.9125 2.00000
3 -23.5534 2.00000
4 -23.2566 2.00000
5 -14.0873 2.00000
6 -13.4238 2.00000
7 -12.6165 2.00000
8 -11.5052 2.00000
9 -10.4408 2.00000
10 -9.8456 2.00000
11 -9.3406 2.00000
12 -9.2570 2.00000
13 -8.8029 2.00000
14 -8.7223 2.00000
15 -8.3500 2.00000
16 -8.0746 2.00000
17 -7.8202 2.00000
18 -7.2089 2.00000
19 -7.1775 2.00000
20 -6.9970 2.00000
21 -6.6977 2.00000
22 -6.3825 2.00001
23 -6.1618 2.00384
24 -5.9154 2.06909
25 -5.8316 1.94136
26 0.1262 0.00000
27 0.3071 0.00000
28 0.5598 0.00000
29 0.7019 0.00000
30 0.8839 0.00000
31 0.9924 0.00000
32 1.2356 0.00000
33 1.3628 0.00000
34 1.5121 0.00000
35 1.6496 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1614 2.00000
2 -23.9120 2.00000
3 -23.5532 2.00000
4 -23.2562 2.00000
5 -14.0865 2.00000
6 -13.4235 2.00000
7 -12.6178 2.00000
8 -11.5048 2.00000
9 -10.4355 2.00000
10 -9.8478 2.00000
11 -9.3430 2.00000
12 -9.2595 2.00000
13 -8.8020 2.00000
14 -8.7164 2.00000
15 -8.3505 2.00000
16 -8.0758 2.00000
17 -7.8230 2.00000
18 -7.2066 2.00000
19 -7.1765 2.00000
20 -6.9967 2.00000
21 -6.6965 2.00000
22 -6.3783 2.00001
23 -6.1644 2.00363
24 -5.9157 2.06918
25 -5.8268 1.92586
26 0.1789 0.00000
27 0.3360 0.00000
28 0.5927 0.00000
29 0.6111 0.00000
30 0.8937 0.00000
31 1.1105 0.00000
32 1.2021 0.00000
33 1.3513 0.00000
34 1.4713 0.00000
35 1.6152 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 -0.039 -0.019 0.006 0.049 0.024 -0.008
-16.759 20.565 0.049 0.024 -0.008 -0.062 -0.030 0.010
-0.039 0.049 -10.252 0.019 -0.049 12.665 -0.026 0.066
-0.019 0.024 0.019 -10.247 0.059 -0.026 12.658 -0.079
0.006 -0.008 -0.049 0.059 -10.336 0.066 -0.079 12.777
0.049 -0.062 12.665 -0.026 0.066 -15.564 0.034 -0.089
0.024 -0.030 -0.026 12.658 -0.079 0.034 -15.554 0.107
-0.008 0.010 0.066 -0.079 12.777 -0.089 0.107 -15.714
total augmentation occupancy for first ion, spin component: 1
3.017 0.576 0.135 0.064 -0.021 0.054 0.026 -0.009
0.576 0.140 0.126 0.060 -0.020 0.024 0.012 -0.004
0.135 0.126 2.285 -0.041 0.101 0.290 -0.026 0.068
0.064 0.060 -0.041 2.281 -0.120 -0.026 0.283 -0.082
-0.021 -0.020 0.101 -0.120 2.458 0.068 -0.082 0.405
0.054 0.024 0.290 -0.026 0.068 0.041 -0.008 0.019
0.026 0.012 -0.026 0.283 -0.082 -0.008 0.041 -0.023
-0.009 -0.004 0.068 -0.082 0.405 0.019 -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 113.14327 1083.65841 -242.81686 -36.59560 -145.68386 -635.78907
Hartree 868.61288 1484.71938 574.41771 -17.77021 -84.55256 -464.23595
E(xc) -204.42322 -203.46428 -204.52761 -0.08151 -0.23999 -0.35210
Local -1569.94131 -3113.49768 -923.36632 45.89573 219.32227 1090.29588
n-local 15.74601 15.26516 16.64330 -0.76314 0.10458 0.43126
augment 7.94231 6.29705 7.92823 0.66091 0.58536 0.22356
Kinetic 759.19401 716.22976 761.27845 8.91428 10.35544 8.82259
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.1929924 -3.2591382 -2.9100396 0.2604606 -0.1087621 -0.6038290
in kB -3.5135627 -5.2217174 -4.6623995 0.4173041 -0.1742562 -0.9674412
external PRESSURE = -4.4658932 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
-----------------------------------------------------------------------------------------------
-.480E+02 0.176E+03 0.649E+02 0.505E+02 -.191E+03 -.726E+02 -.252E+01 0.159E+02 0.766E+01 -.205E-04 -.253E-03 0.603E-04
-.532E+02 -.516E+02 0.100E+03 0.397E+02 0.497E+02 -.104E+03 0.135E+02 0.187E+01 0.372E+01 0.326E-03 0.407E-04 0.906E-04
0.656E+02 0.793E+02 -.164E+03 -.620E+02 -.848E+02 0.180E+03 -.372E+01 0.563E+01 -.152E+02 -.196E-03 -.169E-03 -.115E-03
0.532E+02 -.130E+03 0.373E+02 -.248E+02 0.114E+03 -.490E+02 -.285E+02 0.162E+02 0.118E+02 -.315E-04 0.614E-04 0.302E-03
0.966E+02 0.150E+03 0.213E+01 -.988E+02 -.152E+03 -.218E+01 0.223E+01 0.263E+01 -.952E-03 -.428E-03 -.484E-03 0.277E-04
-.162E+03 0.634E+02 0.392E+02 0.166E+03 -.645E+02 -.397E+02 -.363E+01 0.121E+01 0.453E+00 0.568E-03 -.127E-03 -.103E-03
0.903E+02 -.689E+02 -.154E+03 -.914E+02 0.710E+02 0.156E+03 0.126E+01 -.233E+01 -.238E+01 -.124E-03 0.281E-03 0.138E-03
-.527E+02 -.144E+03 0.492E+02 0.536E+02 0.148E+03 -.496E+02 -.633E+00 -.442E+01 0.316E+00 0.314E-04 0.462E-03 0.158E-04
0.466E+01 0.444E+02 -.255E+02 -.439E+01 -.471E+02 0.272E+02 -.276E+00 0.265E+01 -.173E+01 -.349E-04 -.399E-04 -.253E-04
0.416E+02 0.194E+02 0.297E+02 -.439E+02 -.195E+02 -.318E+02 0.229E+01 0.248E+00 0.210E+01 -.110E-04 -.458E-04 0.221E-04
-.298E+02 0.220E+02 0.404E+02 0.311E+02 -.233E+02 -.431E+02 -.125E+01 0.117E+01 0.266E+01 0.368E-04 -.540E-04 0.149E-04
-.441E+02 0.756E+01 -.274E+02 0.461E+02 -.752E+01 0.296E+02 -.211E+01 0.416E-01 -.226E+01 0.383E-04 -.350E-04 -.269E-04
0.465E+02 -.856E+01 -.219E+02 -.496E+02 0.873E+01 0.226E+02 0.307E+01 -.166E+00 -.652E+00 0.252E-05 -.618E-05 0.824E-05
-.148E+02 -.199E+02 -.463E+02 0.165E+02 0.209E+02 0.487E+02 -.186E+01 -.955E+00 -.242E+01 -.209E-04 0.224E-04 -.337E-05
0.179E+02 -.368E+02 0.119E+02 -.208E+02 0.384E+02 -.116E+02 0.274E+01 -.156E+01 -.445E+00 0.500E-04 0.607E-04 0.624E-05
-.179E+02 -.199E+02 0.386E+02 0.190E+02 0.205E+02 -.414E+02 -.105E+01 -.630E+00 0.283E+01 -.170E-04 0.568E-04 0.377E-04
-.319E+02 -.262E+02 -.203E+02 0.340E+02 0.272E+02 0.225E+02 -.197E+01 -.104E+01 -.217E+01 -.556E-04 0.366E-04 -.373E-04
0.567E+02 -.848E+02 0.378E+02 -.608E+02 0.915E+02 -.411E+02 0.395E+01 -.663E+01 0.343E+01 0.237E-05 0.592E-04 0.148E-04
-----------------------------------------------------------------------------------------------
0.184E+02 -.298E+02 -.775E+01 -.355E-13 0.284E-13 -.568E-13 -.184E+02 0.298E+02 0.774E+01 0.115E-03 -.134E-03 0.427E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.65662 2.48567 4.87159 -0.001267 0.071093 0.002195
5.39027 4.97453 4.12070 0.038218 -0.042088 0.017611
2.99873 3.53232 6.76443 -0.122929 0.122101 0.135998
2.96008 5.91994 5.69536 -0.005059 -0.034048 0.064374
3.25885 2.30945 5.71617 -0.039727 -0.125402 -0.055021
5.90142 3.45029 4.42732 0.129297 0.143353 -0.053173
2.56662 5.09550 7.06851 0.134977 -0.188631 -0.170472
5.55189 6.61016 3.98911 0.280344 -0.175075 -0.109448
3.38330 1.06540 6.52032 -0.009573 -0.031464 0.001509
2.15396 2.19488 4.71696 0.003514 0.056881 0.067845
6.48895 2.89548 3.17721 -0.038244 -0.047397 -0.001616
6.92128 3.44215 5.52513 -0.089315 0.085106 -0.043700
1.11038 5.18189 7.37575 0.019728 0.008902 0.002128
3.42069 5.54449 8.19808 -0.078636 0.016625 0.042436
4.28039 7.32688 4.17418 -0.222729 0.089417 -0.111993
6.06818 6.91575 2.62040 0.055460 0.004567 0.029061
6.50086 7.10345 5.02269 0.119407 0.024842 0.045951
2.48840 6.67695 5.32665 -0.173468 0.021217 0.136313
-----------------------------------------------------------------------------------
total drift: 0.014928 0.008221 -0.007662
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2445060195 eV
energy without entropy= -90.2716220284 energy(sigma->0) = -90.25354469
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.977 0.005 4.217
2 1.231 2.979 0.004 4.214
3 1.233 2.981 0.005 4.219
4 1.240 2.964 0.010 4.214
5 0.670 0.958 0.312 1.940
6 0.668 0.956 0.312 1.936
7 0.673 0.956 0.299 1.928
8 0.686 0.980 0.205 1.872
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 0.151 0.001 0.000 0.151
13 0.152 0.001 0.000 0.153
14 0.153 0.001 0.000 0.154
15 0.154 0.001 0.000 0.155
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.152
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.16 15.76 1.15 26.07
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): 160.715
User time (sec): 159.919
System time (sec): 0.796
Elapsed time (sec): 160.773
Maximum memory used (kb): 882648.
Average memory used (kb): N/A
Minor page faults: 141889
Major page faults: 0
Voluntary context switches: 2439