./iterations/neb0_image04_iter295_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 10:16:14
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.469 0.261 0.491- 6 1.64 5 1.64
2 0.565 0.505 0.442- 6 1.64 8 1.65
3 0.281 0.354 0.666- 5 1.63 7 1.64
4 0.199 0.575 0.548- 18 0.97 7 1.66
5 0.327 0.233 0.566- 9 1.49 10 1.51 3 1.63 1 1.64
6 0.603 0.346 0.451- 12 1.49 11 1.49 1 1.64 2 1.64
7 0.232 0.508 0.696- 14 1.49 13 1.50 3 1.64 4 1.66
8 0.590 0.664 0.407- 15 1.49 17 1.49 16 1.50 2 1.65
9 0.344 0.112 0.652- 5 1.49
10 0.225 0.209 0.458- 5 1.51
11 0.652 0.297 0.319- 6 1.49
12 0.706 0.326 0.557- 6 1.49
13 0.109 0.501 0.781- 7 1.50
14 0.342 0.579 0.767- 7 1.49
15 0.474 0.743 0.457- 8 1.49
16 0.603 0.683 0.259- 8 1.50
17 0.715 0.710 0.473- 8 1.49
18 0.173 0.668 0.541- 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)
0.469315490 0.260671500 0.490539290
0.564751360 0.505351570 0.442394470
0.281357600 0.353847340 0.665701490
0.198786290 0.574827030 0.547701900
0.326825440 0.232759400 0.566490670
0.603374010 0.346093600 0.451093030
0.232026110 0.507877380 0.695504580
0.589955280 0.664082930 0.407044210
0.343539400 0.111622420 0.652333840
0.225341050 0.208816320 0.457671030
0.651679270 0.296801460 0.319347300
0.706018240 0.326028660 0.556732480
0.109484620 0.500601020 0.780983100
0.342288440 0.578725070 0.766670420
0.473958830 0.743240360 0.456681530
0.602939560 0.682928940 0.259258530
0.715427560 0.710020890 0.473474680
0.173017370 0.668221840 0.541435810
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)
0.46931549 0.26067150 0.49053929
0.56475136 0.50535157 0.44239447
0.28135760 0.35384734 0.66570149
0.19878629 0.57482703 0.54770190
0.32682544 0.23275940 0.56649067
0.60337401 0.34609360 0.45109303
0.23202611 0.50787738 0.69550458
0.58995528 0.66408293 0.40704421
0.34353940 0.11162242 0.65233384
0.22534105 0.20881632 0.45767103
0.65167927 0.29680146 0.31934730
0.70601824 0.32602866 0.55673248
0.10948462 0.50060102 0.78098310
0.34228844 0.57872507 0.76667042
0.47395883 0.74324036 0.45668153
0.60293956 0.68292894 0.25925853
0.71542756 0.71002089 0.47347468
0.17301737 0.66822184 0.54143581
position of ions in cartesian coordinates (Angst):
4.69315490 2.60671500 4.90539290
5.64751360 5.05351570 4.42394470
2.81357600 3.53847340 6.65701490
1.98786290 5.74827030 5.47701900
3.26825440 2.32759400 5.66490670
6.03374010 3.46093600 4.51093030
2.32026110 5.07877380 6.95504580
5.89955280 6.64082930 4.07044210
3.43539400 1.11622420 6.52333840
2.25341050 2.08816320 4.57671030
6.51679270 2.96801460 3.19347300
7.06018240 3.26028660 5.56732480
1.09484620 5.00601020 7.80983100
3.42288440 5.78725070 7.66670420
4.73958830 7.43240360 4.56681530
6.02939560 6.82928940 2.59258530
7.15427560 7.10020890 4.73474680
1.73017370 6.68221840 5.41435810
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1340
Maximum index for augmentation-charges 4070 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3650848E+03 (-0.1430266E+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 = 846.04475270
-Hartree energ DENC = -2640.85582523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.72117290
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00153438
eigenvalues EBANDS = -272.55166529
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.08478745 eV
energy without entropy = 365.08325307 energy(sigma->0) = 365.08427599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3653227E+03 (-0.3547347E+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 = 846.04475270
-Hartree energ DENC = -2640.85582523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.72117290
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00457778
eigenvalues EBANDS = -637.87742329
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -0.23792716 eV
energy without entropy = -0.24250493 energy(sigma->0) = -0.23945308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9581137E+02 (-0.9551722E+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 = 846.04475270
-Hartree energ DENC = -2640.85582523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.72117290
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02273872
eigenvalues EBANDS = -733.70695335
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.04929627 eV
energy without entropy = -96.07203499 energy(sigma->0) = -96.05687584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4258809E+01 (-0.4251437E+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 = 846.04475270
-Hartree energ DENC = -2640.85582523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.72117290
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02882976
eigenvalues EBANDS = -737.97185353
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.30810542 eV
energy without entropy = -100.33693517 energy(sigma->0) = -100.31771534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8333373E-01 (-0.8330856E-01)
number of electron 50.0000035 magnetization
augmentation part 2.6865427 magnetization
Broyden mixing:
rms(total) = 0.22283E+01 rms(broyden)= 0.22271E+01
rms(prec ) = 0.27425E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.04475270
-Hartree energ DENC = -2640.85582523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.72117290
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02851253
eigenvalues EBANDS = -738.05487004
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.39143915 eV
energy without entropy = -100.41995168 energy(sigma->0) = -100.40094333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.8717964E+01 (-0.3147701E+01)
number of electron 50.0000030 magnetization
augmentation part 2.1216817 magnetization
Broyden mixing:
rms(total) = 0.11703E+01 rms(broyden)= 0.11699E+01
rms(prec ) = 0.13071E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1628
1.1628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.04475270
-Hartree energ DENC = -2745.08194160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.50592582
PAW double counting = 3106.65177415 -3045.08339484
entropy T*S EENTRO = 0.02651314
eigenvalues EBANDS = -630.37225556
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67347499 eV
energy without entropy = -91.69998812 energy(sigma->0) = -91.68231270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8362047E+00 (-0.1808449E+00)
number of electron 50.0000031 magnetization
augmentation part 2.0362410 magnetization
Broyden mixing:
rms(total) = 0.48492E+00 rms(broyden)= 0.48482E+00
rms(prec ) = 0.59551E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2527
1.1220 1.3835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.04475270
-Hartree energ DENC = -2771.33364925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.59245717
PAW double counting = 4722.74036489 -4661.29021207
entropy T*S EENTRO = 0.02508538
eigenvalues EBANDS = -605.25122026
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.83727024 eV
energy without entropy = -90.86235562 energy(sigma->0) = -90.84563203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.4089508E+00 (-0.5366468E-01)
number of electron 50.0000031 magnetization
augmentation part 2.0561480 magnetization
Broyden mixing:
rms(total) = 0.17820E+00 rms(broyden)= 0.17819E+00
rms(prec ) = 0.24260E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4423
2.1690 1.0789 1.0789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.04475270
-Hartree energ DENC = -2786.86536376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.85470542
PAW double counting = 5426.92293372 -5365.48010310
entropy T*S EENTRO = 0.02544182
eigenvalues EBANDS = -590.56583740
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42831941 eV
energy without entropy = -90.45376122 energy(sigma->0) = -90.43680001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.9333677E-01 (-0.1860201E-01)
number of electron 50.0000031 magnetization
augmentation part 2.0630140 magnetization
Broyden mixing:
rms(total) = 0.54439E-01 rms(broyden)= 0.54413E-01
rms(prec ) = 0.10076E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3877
2.2204 0.9858 1.1724 1.1724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.04475270
-Hartree energ DENC = -2802.53085440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.86845102
PAW double counting = 5758.40238118 -5697.01356393
entropy T*S EENTRO = 0.02534963
eigenvalues EBANDS = -575.76665004
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33498264 eV
energy without entropy = -90.36033226 energy(sigma->0) = -90.34343251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.8525709E-02 (-0.4614136E-02)
number of electron 50.0000031 magnetization
augmentation part 2.0514478 magnetization
Broyden mixing:
rms(total) = 0.39209E-01 rms(broyden)= 0.39159E-01
rms(prec ) = 0.71185E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3296
2.2061 1.5127 0.9068 1.0112 1.0112
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.04475270
-Hartree energ DENC = -2809.42278362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.15974758
PAW double counting = 5773.60376390 -5712.23023366
entropy T*S EENTRO = 0.02680658
eigenvalues EBANDS = -569.14366161
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32645693 eV
energy without entropy = -90.35326351 energy(sigma->0) = -90.33539246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4085659E-04 (-0.6643661E-03)
number of electron 50.0000031 magnetization
augmentation part 2.0505015 magnetization
Broyden mixing:
rms(total) = 0.23023E-01 rms(broyden)= 0.22986E-01
rms(prec ) = 0.51541E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3830
2.2647 2.2647 1.0115 1.0115 0.8727 0.8727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.04475270
-Hartree energ DENC = -2811.05201281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.19284701
PAW double counting = 5754.83462166 -5693.44252148
entropy T*S EENTRO = 0.02523555
eigenvalues EBANDS = -567.56457161
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32649779 eV
energy without entropy = -90.35173333 energy(sigma->0) = -90.33490964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.2271692E-02 (-0.5968779E-03)
number of electron 50.0000031 magnetization
augmentation part 2.0542719 magnetization
Broyden mixing:
rms(total) = 0.10511E-01 rms(broyden)= 0.10495E-01
rms(prec ) = 0.30225E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3998
2.6259 2.4094 1.0763 1.0763 0.9864 0.8120 0.8120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.04475270
-Hartree energ DENC = -2814.29456655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27180186
PAW double counting = 5728.36239261 -5666.94784742
entropy T*S EENTRO = 0.02569573
eigenvalues EBANDS = -564.42614961
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32876948 eV
energy without entropy = -90.35446521 energy(sigma->0) = -90.33733472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.3740984E-02 (-0.2317187E-03)
number of electron 50.0000031 magnetization
augmentation part 2.0552952 magnetization
Broyden mixing:
rms(total) = 0.10202E-01 rms(broyden)= 0.10199E-01
rms(prec ) = 0.20209E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5375
3.3783 2.4850 1.7415 1.0669 1.0669 0.9852 0.7880 0.7880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.04475270
-Hartree energ DENC = -2816.65608787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31638242
PAW double counting = 5710.56034674 -5649.13544571
entropy T*S EENTRO = 0.02540296
eigenvalues EBANDS = -562.12301291
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33251046 eV
energy without entropy = -90.35791342 energy(sigma->0) = -90.34097812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 748
total energy-change (2. order) :-0.4462025E-02 (-0.1807223E-03)
number of electron 50.0000031 magnetization
augmentation part 2.0530463 magnetization
Broyden mixing:
rms(total) = 0.53722E-02 rms(broyden)= 0.53635E-02
rms(prec ) = 0.10435E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6214
4.2654 2.5566 2.1537 1.0100 1.0100 1.0837 0.8454 0.8454 0.8228
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.04475270
-Hartree energ DENC = -2818.51319689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34469683
PAW double counting = 5712.59222821 -5651.16956944
entropy T*S EENTRO = 0.02563622
eigenvalues EBANDS = -560.29667131
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33697249 eV
energy without entropy = -90.36260870 energy(sigma->0) = -90.34551789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2234933E-02 (-0.3173450E-04)
number of electron 50.0000031 magnetization
augmentation part 2.0530769 magnetization
Broyden mixing:
rms(total) = 0.35891E-02 rms(broyden)= 0.35859E-02
rms(prec ) = 0.64744E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7658
5.2514 2.7855 2.3470 1.6267 1.0248 1.0248 1.0648 0.9220 0.8056 0.8056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.04475270
-Hartree energ DENC = -2818.85817877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34127653
PAW double counting = 5713.02071247 -5651.59676222
entropy T*S EENTRO = 0.02544688
eigenvalues EBANDS = -559.95160620
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33920742 eV
energy without entropy = -90.36465430 energy(sigma->0) = -90.34768972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 649
total energy-change (2. order) :-0.2523451E-02 (-0.6044707E-04)
number of electron 50.0000031 magnetization
augmentation part 2.0543978 magnetization
Broyden mixing:
rms(total) = 0.25211E-02 rms(broyden)= 0.25181E-02
rms(prec ) = 0.39434E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7242
5.6767 2.7806 2.3909 1.6058 1.0236 1.0236 0.9889 0.9889 0.8599 0.8599
0.7667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.04475270
-Hartree energ DENC = -2819.01368538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33263067
PAW double counting = 5710.46531604 -5649.04037605
entropy T*S EENTRO = 0.02550623
eigenvalues EBANDS = -559.79102628
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34173087 eV
energy without entropy = -90.36723710 energy(sigma->0) = -90.35023295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4088853E-03 (-0.4190303E-05)
number of electron 50.0000031 magnetization
augmentation part 2.0541915 magnetization
Broyden mixing:
rms(total) = 0.17033E-02 rms(broyden)= 0.17019E-02
rms(prec ) = 0.27109E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8596
6.4005 3.0942 2.3251 2.3251 1.2503 1.2503 1.0878 1.0878 1.0234 0.8555
0.8555 0.7599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.04475270
-Hartree energ DENC = -2819.04662455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33344676
PAW double counting = 5711.28868054 -5649.86415067
entropy T*S EENTRO = 0.02544483
eigenvalues EBANDS = -559.75884056
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34213976 eV
energy without entropy = -90.36758459 energy(sigma->0) = -90.35062137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 635
total energy-change (2. order) :-0.7835951E-03 (-0.1901164E-04)
number of electron 50.0000031 magnetization
augmentation part 2.0538435 magnetization
Broyden mixing:
rms(total) = 0.12614E-02 rms(broyden)= 0.12599E-02
rms(prec ) = 0.16956E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8699
7.0588 3.4974 2.5416 2.2304 1.3311 1.0848 1.0848 1.0309 1.0309 0.8667
0.8667 0.9177 0.7671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.04475270
-Hartree energ DENC = -2819.04447095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33061105
PAW double counting = 5711.53803465 -5650.11294806
entropy T*S EENTRO = 0.02547259
eigenvalues EBANDS = -559.75952652
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34292335 eV
energy without entropy = -90.36839594 energy(sigma->0) = -90.35141421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.7938583E-04 (-0.1400597E-05)
number of electron 50.0000031 magnetization
augmentation part 2.0538158 magnetization
Broyden mixing:
rms(total) = 0.85116E-03 rms(broyden)= 0.85098E-03
rms(prec ) = 0.11491E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8726
7.2544 3.5719 2.6015 2.3436 1.5258 1.1796 1.1796 1.0377 1.0377 1.0827
0.9639 0.8423 0.8423 0.7533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.04475270
-Hartree energ DENC = -2819.05090231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33141067
PAW double counting = 5712.08999826 -5650.66516707
entropy T*S EENTRO = 0.02547475
eigenvalues EBANDS = -559.75372094
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34300274 eV
energy without entropy = -90.36847749 energy(sigma->0) = -90.35149432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 481
total energy-change (2. order) :-0.9571942E-04 (-0.2940232E-05)
number of electron 50.0000031 magnetization
augmentation part 2.0538067 magnetization
Broyden mixing:
rms(total) = 0.43041E-03 rms(broyden)= 0.42924E-03
rms(prec ) = 0.62454E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9072
7.3590 4.2555 2.4861 2.4861 1.7504 1.1666 1.1666 1.4994 1.0383 1.0383
0.9504 0.9504 0.8503 0.8503 0.7599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.04475270
-Hartree energ DENC = -2819.04304680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33124853
PAW double counting = 5711.86678790 -5650.44193417
entropy T*S EENTRO = 0.02545996
eigenvalues EBANDS = -559.76151778
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34309846 eV
energy without entropy = -90.36855842 energy(sigma->0) = -90.35158511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 455
total energy-change (2. order) :-0.5146104E-04 (-0.6941077E-06)
number of electron 50.0000031 magnetization
augmentation part 2.0538584 magnetization
Broyden mixing:
rms(total) = 0.37746E-03 rms(broyden)= 0.37722E-03
rms(prec ) = 0.49453E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8956
7.5959 4.5571 2.6801 2.4344 2.1461 1.0727 1.0727 1.0344 1.0344 1.1637
1.0779 1.0779 0.8685 0.8685 0.8793 0.7667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.04475270
-Hartree energ DENC = -2819.03131369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33085248
PAW double counting = 5712.00986336 -5650.58486614
entropy T*S EENTRO = 0.02547307
eigenvalues EBANDS = -559.77306290
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34314992 eV
energy without entropy = -90.36862299 energy(sigma->0) = -90.35164094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1519934E-04 (-0.2032554E-06)
number of electron 50.0000031 magnetization
augmentation part 2.0538642 magnetization
Broyden mixing:
rms(total) = 0.32749E-03 rms(broyden)= 0.32747E-03
rms(prec ) = 0.42326E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9189
7.6643 4.7438 2.8832 2.5143 2.0142 1.1984 1.1984 1.4257 1.4257 1.0512
1.0512 1.0714 0.7622 0.8554 0.8554 0.9530 0.9530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.04475270
-Hartree energ DENC = -2819.03404032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33118260
PAW double counting = 5712.09182714 -5650.66689600
entropy T*S EENTRO = 0.02547186
eigenvalues EBANDS = -559.77061430
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34316512 eV
energy without entropy = -90.36863698 energy(sigma->0) = -90.35165574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 410
total energy-change (2. order) :-0.6465506E-05 (-0.3134826E-06)
number of electron 50.0000031 magnetization
augmentation part 2.0538642 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.04475270
-Hartree energ DENC = -2819.04112960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33147732
PAW double counting = 5712.10195182 -5650.67712897
entropy T*S EENTRO = 0.02547204
eigenvalues EBANDS = -559.76371809
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34317158 eV
energy without entropy = -90.36864363 energy(sigma->0) = -90.35166226
--------------------------------------------------------------------------------------------------------
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 -79.6337 2 -79.6229 3 -79.6238 4 -79.5495 5 -93.0628
6 -93.0972 7 -92.9610 8 -92.7272 9 -39.5333 10 -39.4935
11 -39.6397 12 -39.6236 13 -39.4080 14 -39.4890 15 -39.6967
16 -39.6388 17 -39.6589 18 -43.9439
E-fermi : -5.6773 XC(G=0): -2.6840 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1554 2.00000
2 -23.9280 2.00000
3 -23.5799 2.00000
4 -23.2817 2.00000
5 -14.1248 2.00000
6 -13.4502 2.00000
7 -12.4855 2.00000
8 -11.5102 2.00000
9 -10.4433 2.00000
10 -9.8083 2.00000
11 -9.4728 2.00000
12 -9.2260 2.00000
13 -8.7862 2.00000
14 -8.5621 2.00000
15 -8.4580 2.00000
16 -8.0464 2.00000
17 -7.8313 2.00000
18 -7.4372 2.00000
19 -7.1802 2.00000
20 -7.0062 2.00000
21 -6.7653 2.00000
22 -6.4412 2.00000
23 -6.1821 2.00208
24 -5.8824 2.05519
25 -5.8239 1.94178
26 -0.1165 0.00000
27 0.0987 0.00000
28 0.4587 0.00000
29 0.6523 0.00000
30 0.9627 0.00000
31 1.2041 0.00000
32 1.4016 0.00000
33 1.4918 0.00000
34 1.5926 0.00000
35 1.6651 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1558 2.00000
2 -23.9287 2.00000
3 -23.5804 2.00000
4 -23.2822 2.00000
5 -14.1249 2.00000
6 -13.4508 2.00000
7 -12.4855 2.00000
8 -11.5112 2.00000
9 -10.4419 2.00000
10 -9.8092 2.00000
11 -9.4721 2.00000
12 -9.2299 2.00000
13 -8.7865 2.00000
14 -8.5631 2.00000
15 -8.4546 2.00000
16 -8.0483 2.00000
17 -7.8322 2.00000
18 -7.4362 2.00000
19 -7.1809 2.00000
20 -7.0060 2.00000
21 -6.7693 2.00000
22 -6.4438 2.00000
23 -6.1818 2.00209
24 -5.8827 2.05545
25 -5.8271 1.95168
26 0.0722 0.00000
27 0.1689 0.00000
28 0.4193 0.00000
29 0.5744 0.00000
30 0.9522 0.00000
31 1.0370 0.00000
32 1.3612 0.00000
33 1.4847 0.00000
34 1.5343 0.00000
35 1.5914 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1558 2.00000
2 -23.9286 2.00000
3 -23.5804 2.00000
4 -23.2823 2.00000
5 -14.1246 2.00000
6 -13.4507 2.00000
7 -12.4869 2.00000
8 -11.5107 2.00000
9 -10.4391 2.00000
10 -9.8102 2.00000
11 -9.4794 2.00000
12 -9.2258 2.00000
13 -8.7846 2.00000
14 -8.5627 2.00000
15 -8.4543 2.00000
16 -8.0497 2.00000
17 -7.8336 2.00000
18 -7.4374 2.00000
19 -7.1820 2.00000
20 -7.0042 2.00000
21 -6.7664 2.00000
22 -6.4431 2.00000
23 -6.1846 2.00196
24 -5.8830 2.05570
25 -5.8210 1.93259
26 -0.0505 0.00000
27 0.2033 0.00000
28 0.5243 0.00000
29 0.6511 0.00000
30 0.7888 0.00000
31 0.9818 0.00000
32 1.2126 0.00000
33 1.4899 0.00000
34 1.6203 0.00000
35 1.7948 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1559 2.00000
2 -23.9286 2.00000
3 -23.5805 2.00000
4 -23.2821 2.00000
5 -14.1250 2.00000
6 -13.4505 2.00000
7 -12.4858 2.00000
8 -11.5107 2.00000
9 -10.4434 2.00000
10 -9.8090 2.00000
11 -9.4731 2.00000
12 -9.2265 2.00000
13 -8.7866 2.00000
14 -8.5628 2.00000
15 -8.4584 2.00000
16 -8.0471 2.00000
17 -7.8320 2.00000
18 -7.4379 2.00000
19 -7.1806 2.00000
20 -7.0067 2.00000
21 -6.7661 2.00000
22 -6.4419 2.00000
23 -6.1832 2.00202
24 -5.8826 2.05533
25 -5.8250 1.94544
26 -0.0766 0.00000
27 0.1275 0.00000
28 0.5947 0.00000
29 0.6633 0.00000
30 0.7138 0.00000
31 1.1816 0.00000
32 1.3637 0.00000
33 1.4435 0.00000
34 1.6366 0.00000
35 1.7114 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1558 2.00000
2 -23.9286 2.00000
3 -23.5803 2.00000
4 -23.2823 2.00000
5 -14.1245 2.00000
6 -13.4509 2.00000
7 -12.4865 2.00000
8 -11.5113 2.00000
9 -10.4374 2.00000
10 -9.8106 2.00000
11 -9.4783 2.00000
12 -9.2294 2.00000
13 -8.7843 2.00000
14 -8.5631 2.00000
15 -8.4503 2.00000
16 -8.0514 2.00000
17 -7.8338 2.00000
18 -7.4357 2.00000
19 -7.1822 2.00000
20 -7.0032 2.00000
21 -6.7696 2.00000
22 -6.4448 2.00000
23 -6.1836 2.00201
24 -5.8824 2.05519
25 -5.8236 1.94103
26 0.1499 0.00000
27 0.2389 0.00000
28 0.4984 0.00000
29 0.5981 0.00000
30 0.8281 0.00000
31 0.9665 0.00000
32 1.2450 0.00000
33 1.3142 0.00000
34 1.4780 0.00000
35 1.6221 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1558 2.00000
2 -23.9286 2.00000
3 -23.5804 2.00000
4 -23.2821 2.00000
5 -14.1246 2.00000
6 -13.4505 2.00000
7 -12.4870 2.00000
8 -11.5107 2.00000
9 -10.4388 2.00000
10 -9.8105 2.00000
11 -9.4792 2.00000
12 -9.2258 2.00000
13 -8.7843 2.00000
14 -8.5629 2.00000
15 -8.4541 2.00000
16 -8.0499 2.00000
17 -7.8336 2.00000
18 -7.4372 2.00000
19 -7.1815 2.00000
20 -7.0040 2.00000
21 -6.7666 2.00000
22 -6.4429 2.00000
23 -6.1851 2.00194
24 -5.8825 2.05528
25 -5.8217 1.93468
26 -0.0375 0.00000
27 0.2696 0.00000
28 0.5220 0.00000
29 0.6657 0.00000
30 0.8437 0.00000
31 0.9406 0.00000
32 1.2880 0.00000
33 1.3795 0.00000
34 1.5288 0.00000
35 1.6189 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1557 2.00000
2 -23.9286 2.00000
3 -23.5805 2.00000
4 -23.2821 2.00000
5 -14.1250 2.00000
6 -13.4508 2.00000
7 -12.4854 2.00000
8 -11.5113 2.00000
9 -10.4417 2.00000
10 -9.8095 2.00000
11 -9.4720 2.00000
12 -9.2300 2.00000
13 -8.7863 2.00000
14 -8.5633 2.00000
15 -8.4546 2.00000
16 -8.0485 2.00000
17 -7.8321 2.00000
18 -7.4361 2.00000
19 -7.1805 2.00000
20 -7.0058 2.00000
21 -6.7692 2.00000
22 -6.4435 2.00000
23 -6.1824 2.00206
24 -5.8815 2.05435
25 -5.8279 1.95410
26 0.0663 0.00000
27 0.1964 0.00000
28 0.5493 0.00000
29 0.6729 0.00000
30 0.8777 0.00000
31 0.9760 0.00000
32 1.2455 0.00000
33 1.3357 0.00000
34 1.5552 0.00000
35 1.6471 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1554 2.00000
2 -23.9282 2.00000
3 -23.5800 2.00000
4 -23.2819 2.00000
5 -14.1244 2.00000
6 -13.4506 2.00000
7 -12.4862 2.00000
8 -11.5108 2.00000
9 -10.4370 2.00000
10 -9.8106 2.00000
11 -9.4779 2.00000
12 -9.2291 2.00000
13 -8.7838 2.00000
14 -8.5631 2.00000
15 -8.4499 2.00000
16 -8.0512 2.00000
17 -7.8334 2.00000
18 -7.4349 2.00000
19 -7.1810 2.00000
20 -7.0024 2.00000
21 -6.7691 2.00000
22 -6.4442 2.00000
23 -6.1837 2.00200
24 -5.8809 2.05378
25 -5.8240 1.94223
26 0.1325 0.00000
27 0.2892 0.00000
28 0.5635 0.00000
29 0.5983 0.00000
30 0.9171 0.00000
31 1.0532 0.00000
32 1.0859 0.00000
33 1.3091 0.00000
34 1.4483 0.00000
35 1.6724 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
13.674 -16.754 -0.028 -0.018 0.003 0.035 0.023 -0.004
-16.754 20.557 0.036 0.023 -0.004 -0.045 -0.029 0.005
-0.028 0.036 -10.237 0.018 -0.052 12.643 -0.024 0.069
-0.018 0.023 0.018 -10.230 0.056 -0.024 12.634 -0.075
0.003 -0.004 -0.052 0.056 -10.338 0.069 -0.075 12.778
0.035 -0.045 12.643 -0.024 0.069 -15.534 0.032 -0.093
0.023 -0.029 -0.024 12.634 -0.075 0.032 -15.522 0.101
-0.004 0.005 0.069 -0.075 12.778 -0.093 0.101 -15.715
total augmentation occupancy for first ion, spin component: 1
3.025 0.581 0.098 0.062 -0.013 0.039 0.025 -0.005
0.581 0.140 0.091 0.058 -0.011 0.017 0.011 -0.002
0.098 0.091 2.277 -0.039 0.109 0.283 -0.025 0.072
0.062 0.058 -0.039 2.278 -0.110 -0.025 0.277 -0.077
-0.013 -0.011 0.109 -0.110 2.484 0.072 -0.077 0.422
0.039 0.017 0.283 -0.025 0.072 0.040 -0.007 0.020
0.025 0.011 -0.025 0.277 -0.077 -0.007 0.039 -0.021
-0.005 -0.002 0.072 -0.077 0.422 0.020 -0.021 0.080
------------------------ 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 402.10801 924.00571 -480.07098 -77.39732 -121.75550 -462.14340
Hartree 1134.88040 1322.28757 361.86037 -44.24274 -84.30695 -333.91512
E(xc) -204.29158 -203.19680 -204.40912 -0.12061 -0.09972 -0.24475
Local -2128.45797 -2784.71443 -476.88935 113.52488 201.90225 786.71796
n-local 15.67974 15.14378 16.48077 -0.40784 0.03986 0.13606
augment 8.19939 5.87863 8.13416 0.51671 0.18125 0.29105
Kinetic 760.87626 709.53657 763.62145 8.28580 4.13060 9.00069
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4727028 -3.5259154 -3.7396464 0.1588848 0.0917935 -0.1575034
in kB -5.5638857 -5.6491417 -5.9915767 0.2545616 0.1470694 -0.2523484
external PRESSURE = -5.7348680 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
-----------------------------------------------------------------------------------------------
-.439E+02 0.154E+03 0.616E+02 0.453E+02 -.165E+03 -.690E+02 -.122E+01 0.116E+02 0.741E+01 0.198E-03 -.593E-03 -.288E-03
-.453E+02 -.709E+02 0.381E+02 0.323E+02 0.707E+02 -.327E+02 0.130E+02 0.538E-01 -.546E+01 -.122E-03 0.440E-04 0.115E-03
0.578E+02 0.742E+02 -.151E+03 -.574E+02 -.803E+02 0.166E+03 -.483E+00 0.624E+01 -.144E+02 -.371E-04 -.133E-04 -.130E-03
0.985E+02 -.928E+02 0.105E+03 -.942E+02 0.667E+02 -.131E+03 -.428E+01 0.261E+02 0.263E+02 0.153E-03 -.922E-03 -.985E-03
0.793E+02 0.153E+03 0.614E+01 -.812E+02 -.156E+03 -.639E+01 0.177E+01 0.279E+01 0.177E-02 0.602E-03 -.297E-03 -.464E-03
-.151E+03 0.693E+02 0.435E+02 0.155E+03 -.707E+02 -.439E+02 -.379E+01 0.158E+01 0.482E+00 -.420E-03 -.118E-03 0.735E-04
0.473E+02 -.776E+02 -.152E+03 -.479E+02 0.798E+02 0.155E+03 0.569E+00 -.242E+01 -.266E+01 -.297E-03 0.615E-03 -.764E-03
-.440E+02 -.140E+03 0.485E+02 0.448E+02 0.143E+03 -.493E+02 -.764E+00 -.337E+01 0.719E+00 -.119E-03 -.131E-03 0.110E-03
0.188E+01 0.442E+02 -.265E+02 -.154E+01 -.467E+02 0.282E+02 -.356E+00 0.253E+01 -.181E+01 0.457E-04 -.104E-03 0.253E-04
0.359E+02 0.229E+02 0.326E+02 -.378E+02 -.233E+02 -.345E+02 0.204E+01 0.485E+00 0.223E+01 0.113E-04 -.229E-04 -.548E-04
-.256E+02 0.207E+02 0.426E+02 0.266E+02 -.218E+02 -.455E+02 -.103E+01 0.107E+01 0.281E+01 -.372E-05 -.811E-04 -.160E-04
-.408E+02 0.133E+02 -.268E+02 0.430E+02 -.137E+02 0.291E+02 -.219E+01 0.434E+00 -.226E+01 0.178E-04 -.313E-04 0.184E-04
0.369E+02 -.460E+01 -.363E+02 -.393E+02 0.446E+01 0.380E+02 0.256E+01 0.174E+00 -.178E+01 -.762E-04 -.935E-05 0.240E-04
-.222E+02 -.279E+02 -.374E+02 0.245E+02 0.294E+02 0.389E+02 -.233E+01 -.147E+01 -.150E+01 0.548E-04 0.786E-04 0.253E-04
0.160E+02 -.337E+02 -.290E+01 -.184E+02 0.353E+02 0.396E+01 0.244E+01 -.165E+01 -.104E+01 0.155E-08 0.531E-04 0.130E-04
-.815E+01 -.170E+02 0.411E+02 0.842E+01 0.174E+02 -.441E+02 -.264E+00 -.393E+00 0.305E+01 -.645E-05 0.638E-04 -.222E-05
-.328E+02 -.238E+02 -.109E+02 0.354E+02 0.248E+02 0.123E+02 -.260E+01 -.945E+00 -.138E+01 -.560E-04 0.154E-04 -.121E-04
0.350E+02 -.977E+02 0.134E+02 -.372E+02 0.106E+03 -.142E+02 0.221E+01 -.792E+01 0.801E+00 0.219E-03 -.718E-03 -.620E-05
-----------------------------------------------------------------------------------------------
-.528E+01 -.348E+02 -.115E+02 0.426E-13 -.142E-13 0.178E-13 0.529E+01 0.348E+02 0.115E+02 0.166E-03 -.217E-02 -.232E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69315 2.60672 4.90539 0.098377 0.047547 0.020644
5.64751 5.05352 4.42394 0.066738 -0.138122 -0.021717
2.81358 3.53847 6.65701 -0.078005 0.209526 0.018509
1.98786 5.74827 5.47702 -0.001678 0.057135 0.053956
3.26825 2.32759 5.66491 -0.081408 -0.306957 -0.241548
6.03374 3.46094 4.51093 -0.202950 0.142929 0.029041
2.32026 5.07877 6.95505 -0.073862 -0.193526 -0.020041
5.89955 6.64083 4.07044 0.035967 -0.071471 -0.058127
3.43539 1.11622 6.52334 -0.011230 0.064237 -0.068810
2.25341 2.08816 4.57671 0.111255 0.100548 0.266510
6.51679 2.96801 3.19347 -0.015322 0.027481 -0.031237
7.06018 3.26029 5.56732 0.046869 0.016137 0.045584
1.09485 5.00601 7.80983 0.090186 0.034958 -0.057536
3.42288 5.78725 7.66670 -0.020974 0.045380 -0.039319
4.73959 7.43240 4.56682 -0.003601 0.001877 0.024697
6.02940 6.82929 2.59259 -0.002686 -0.015074 0.038021
7.15428 7.10021 4.73475 0.006592 0.052948 0.008581
1.73017 6.68222 5.41436 0.035731 -0.075553 0.032792
-----------------------------------------------------------------------------------
total drift: 0.009827 -0.004355 -0.006781
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3431715842 eV
energy without entropy= -90.3686436255 energy(sigma->0) = -90.35166226
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.233 2.983 0.004 4.220
2 1.231 2.980 0.004 4.215
3 1.233 2.983 0.004 4.220
4 1.243 2.948 0.010 4.201
5 0.668 0.952 0.313 1.933
6 0.668 0.955 0.310 1.934
7 0.672 0.954 0.298 1.924
8 0.686 0.977 0.205 1.867
9 0.152 0.001 0.000 0.152
10 0.150 0.001 0.000 0.150
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.152
16 0.150 0.001 0.000 0.151
17 0.151 0.001 0.000 0.152
18 0.153 0.006 0.000 0.160
--------------------------------------------------
tot 9.15 15.74 1.15 26.04
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.110
User time (sec): 157.314
System time (sec): 0.796
Elapsed time (sec): 158.250
Maximum memory used (kb): 895540.
Average memory used (kb): N/A
Minor page faults: 155205
Major page faults: 0
Voluntary context switches: 2932