./iterations/neb0_image01_iter44_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 2024.09.29 22:31:27
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 0.467 0.241 0.472- 5 1.64 6 1.64
2 0.551 0.475 0.369- 6 1.64 8 1.65
3 0.334 0.380 0.658- 5 1.64 7 1.65
4 0.270 0.644 0.620- 18 0.97 7 1.65
5 0.328 0.249 0.559- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.598 0.331 0.431- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.266 0.515 0.723- 13 1.48 14 1.49 3 1.65 4 1.65
8 0.531 0.639 0.374- 16 1.49 15 1.49 17 1.50 2 1.65
9 0.319 0.125 0.640- 5 1.49
10 0.214 0.260 0.465- 5 1.49
11 0.672 0.255 0.327- 6 1.48
12 0.683 0.354 0.551- 6 1.49
13 0.121 0.492 0.746- 7 1.48
14 0.341 0.542 0.848- 7 1.49
15 0.388 0.672 0.346- 8 1.49
16 0.617 0.704 0.272- 8 1.49
17 0.564 0.690 0.511- 8 1.50
18 0.345 0.705 0.619- 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)
0.467438160 0.240895860 0.472455230
0.551106110 0.475414080 0.368727440
0.334116810 0.379725650 0.658178850
0.269876400 0.643676440 0.620204040
0.328419290 0.249128160 0.558969110
0.598132900 0.331429630 0.431104240
0.265951330 0.514840680 0.722757970
0.530590400 0.638545860 0.373963850
0.319052220 0.125267650 0.640381790
0.214007950 0.260183660 0.464718160
0.671559220 0.255333930 0.327183290
0.683300280 0.353780530 0.551283140
0.121157620 0.492187130 0.745512620
0.341340530 0.541840840 0.848413690
0.387640840 0.671588890 0.345748280
0.617446380 0.703763560 0.271952960
0.563710210 0.689681700 0.510724260
0.345239500 0.705233710 0.618779070
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)
0.46743816 0.24089586 0.47245523
0.55110611 0.47541408 0.36872744
0.33411681 0.37972565 0.65817885
0.26987640 0.64367644 0.62020404
0.32841929 0.24912816 0.55896911
0.59813290 0.33142963 0.43110424
0.26595133 0.51484068 0.72275797
0.53059040 0.63854586 0.37396385
0.31905222 0.12526765 0.64038179
0.21400795 0.26018366 0.46471816
0.67155922 0.25533393 0.32718329
0.68330028 0.35378053 0.55128314
0.12115762 0.49218713 0.74551262
0.34134053 0.54184084 0.84841369
0.38764084 0.67158889 0.34574828
0.61744638 0.70376356 0.27195296
0.56371021 0.68968170 0.51072426
0.34523950 0.70523371 0.61877907
position of ions in cartesian coordinates (Angst):
4.67438160 2.40895860 4.72455230
5.51106110 4.75414080 3.68727440
3.34116810 3.79725650 6.58178850
2.69876400 6.43676440 6.20204040
3.28419290 2.49128160 5.58969110
5.98132900 3.31429630 4.31104240
2.65951330 5.14840680 7.22757970
5.30590400 6.38545860 3.73963850
3.19052220 1.25267650 6.40381790
2.14007950 2.60183660 4.64718160
6.71559220 2.55333930 3.27183290
6.83300280 3.53780530 5.51283140
1.21157620 4.92187130 7.45512620
3.41340530 5.41840840 8.48413690
3.87640840 6.71588890 3.45748280
6.17446380 7.03763560 2.71952960
5.63710210 6.89681700 5.10724260
3.45239500 7.05233710 6.18779070
--------------------------------------------------------------------------------------------------------
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 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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 : 624
total energy-change (2. order) : 0.3669244E+03 (-0.1429970E+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 = 880.69180604
-Hartree energ DENC = -2674.74391546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89581257
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00487044
eigenvalues EBANDS = -271.63921363
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.92443707 eV
energy without entropy = 366.92930751 energy(sigma->0) = 366.92606055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3634383E+03 (-0.3500157E+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 = 880.69180604
-Hartree energ DENC = -2674.74391546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89581257
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00207588
eigenvalues EBANDS = -635.08446524
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.48613178 eV
energy without entropy = 3.48405590 energy(sigma->0) = 3.48543982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9911956E+02 (-0.9877672E+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 = 880.69180604
-Hartree energ DENC = -2674.74391546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89581257
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02106215
eigenvalues EBANDS = -734.22301439
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.63343111 eV
energy without entropy = -95.65449325 energy(sigma->0) = -95.64045182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.4574667E+01 (-0.4564988E+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 = 880.69180604
-Hartree energ DENC = -2674.74391546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89581257
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02821410
eigenvalues EBANDS = -738.80483292
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.20809769 eV
energy without entropy = -100.23631179 energy(sigma->0) = -100.21750239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9098561E-01 (-0.9093477E-01)
number of electron 50.0000093 magnetization
augmentation part 2.6731883 magnetization
Broyden mixing:
rms(total) = 0.22258E+01 rms(broyden)= 0.22248E+01
rms(prec ) = 0.27356E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.69180604
-Hartree energ DENC = -2674.74391546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89581257
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02771681
eigenvalues EBANDS = -738.89532124
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.29908330 eV
energy without entropy = -100.32680010 energy(sigma->0) = -100.30832223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8623658E+01 (-0.3104058E+01)
number of electron 50.0000078 magnetization
augmentation part 2.1110605 magnetization
Broyden mixing:
rms(total) = 0.11708E+01 rms(broyden)= 0.11704E+01
rms(prec ) = 0.13042E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1698
1.1698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.69180604
-Hartree energ DENC = -2777.73735701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.65415442
PAW double counting = 3111.10123794 -3049.51986466
entropy T*S EENTRO = 0.01911857
eigenvalues EBANDS = -632.51967178
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67542529 eV
energy without entropy = -91.69454386 energy(sigma->0) = -91.68179815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8201702E+00 (-0.1835136E+00)
number of electron 50.0000076 magnetization
augmentation part 2.0240115 magnetization
Broyden mixing:
rms(total) = 0.48376E+00 rms(broyden)= 0.48369E+00
rms(prec ) = 0.59016E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2635
1.1387 1.3883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.69180604
-Hartree energ DENC = -2804.01005206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.74807495
PAW double counting = 4746.50572092 -4685.03917481
entropy T*S EENTRO = 0.01780750
eigenvalues EBANDS = -607.40458879
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.85525505 eV
energy without entropy = -90.87306256 energy(sigma->0) = -90.86119089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3820089E+00 (-0.5601017E-01)
number of electron 50.0000076 magnetization
augmentation part 2.0470755 magnetization
Broyden mixing:
rms(total) = 0.16792E+00 rms(broyden)= 0.16790E+00
rms(prec ) = 0.22869E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4699
2.2077 1.1010 1.1010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.69180604
-Hartree energ DENC = -2819.04815490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.98798650
PAW double counting = 5465.52417272 -5404.06111754
entropy T*S EENTRO = 0.01699864
eigenvalues EBANDS = -593.22008883
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47324618 eV
energy without entropy = -90.49024482 energy(sigma->0) = -90.47891239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8579286E-01 (-0.1379147E-01)
number of electron 50.0000076 magnetization
augmentation part 2.0504905 magnetization
Broyden mixing:
rms(total) = 0.43038E-01 rms(broyden)= 0.43015E-01
rms(prec ) = 0.85574E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5116
2.3612 1.1095 1.1095 1.4661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.69180604
-Hartree energ DENC = -2835.13670729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.02137340
PAW double counting = 5777.80007470 -5716.39303281
entropy T*S EENTRO = 0.01676377
eigenvalues EBANDS = -578.02288231
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38745332 eV
energy without entropy = -90.40421708 energy(sigma->0) = -90.39304124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.5791247E-02 (-0.4489614E-02)
number of electron 50.0000076 magnetization
augmentation part 2.0396084 magnetization
Broyden mixing:
rms(total) = 0.31508E-01 rms(broyden)= 0.31495E-01
rms(prec ) = 0.54121E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5389
2.2802 2.2802 0.9053 1.1145 1.1145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.69180604
-Hartree energ DENC = -2843.76285724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38118699
PAW double counting = 5812.03470981 -5750.64181783
entropy T*S EENTRO = 0.01652941
eigenvalues EBANDS = -569.73637044
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38166207 eV
energy without entropy = -90.39819148 energy(sigma->0) = -90.38717187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3755545E-02 (-0.6742932E-03)
number of electron 50.0000076 magnetization
augmentation part 2.0415250 magnetization
Broyden mixing:
rms(total) = 0.14784E-01 rms(broyden)= 0.14783E-01
rms(prec ) = 0.33152E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5424
2.6751 1.9694 1.0850 1.0850 1.2200 1.2200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.69180604
-Hartree energ DENC = -2845.01362543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34488875
PAW double counting = 5761.92945139 -5700.50501614
entropy T*S EENTRO = 0.01637880
eigenvalues EBANDS = -568.48445221
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38541762 eV
energy without entropy = -90.40179641 energy(sigma->0) = -90.39087721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.3393898E-02 (-0.6625462E-03)
number of electron 50.0000076 magnetization
augmentation part 2.0458064 magnetization
Broyden mixing:
rms(total) = 0.12220E-01 rms(broyden)= 0.12210E-01
rms(prec ) = 0.22739E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5242
2.7032 2.5450 0.9494 1.1299 1.1299 1.1060 1.1060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.69180604
-Hartree energ DENC = -2847.36549120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41213264
PAW double counting = 5758.86634238 -5697.42869073
entropy T*S EENTRO = 0.01627490
eigenvalues EBANDS = -566.21633673
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38881151 eV
energy without entropy = -90.40508641 energy(sigma->0) = -90.39423648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.2846259E-02 (-0.1130408E-03)
number of electron 50.0000076 magnetization
augmentation part 2.0453328 magnetization
Broyden mixing:
rms(total) = 0.77866E-02 rms(broyden)= 0.77861E-02
rms(prec ) = 0.14807E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6697
3.4680 2.4782 2.0788 0.9294 1.0905 1.0905 1.1111 1.1111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.69180604
-Hartree energ DENC = -2848.27089377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39714932
PAW double counting = 5738.80012327 -5677.35856122
entropy T*S EENTRO = 0.01626611
eigenvalues EBANDS = -565.30269872
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39165777 eV
energy without entropy = -90.40792388 energy(sigma->0) = -90.39707981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.2977389E-02 (-0.1664925E-03)
number of electron 50.0000076 magnetization
augmentation part 2.0435130 magnetization
Broyden mixing:
rms(total) = 0.59926E-02 rms(broyden)= 0.59886E-02
rms(prec ) = 0.94642E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7254
4.3873 2.5644 2.2958 1.1447 1.1447 1.0665 0.9054 1.0096 1.0096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.69180604
-Hartree energ DENC = -2849.74871545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43405877
PAW double counting = 5751.09873397 -5689.65860538
entropy T*S EENTRO = 0.01622033
eigenvalues EBANDS = -563.86328464
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39463516 eV
energy without entropy = -90.41085549 energy(sigma->0) = -90.40004194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.2211706E-02 (-0.4516275E-04)
number of electron 50.0000076 magnetization
augmentation part 2.0426464 magnetization
Broyden mixing:
rms(total) = 0.40750E-02 rms(broyden)= 0.40735E-02
rms(prec ) = 0.61002E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7472
5.0858 2.6644 2.3173 1.0606 1.0606 1.3233 1.0877 1.0877 0.8922 0.8922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.69180604
-Hartree energ DENC = -2850.19692543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44306720
PAW double counting = 5753.92980331 -5692.49208616
entropy T*S EENTRO = 0.01617651
eigenvalues EBANDS = -563.42383954
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39684687 eV
energy without entropy = -90.41302338 energy(sigma->0) = -90.40223904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1127023E-02 (-0.5319450E-04)
number of electron 50.0000076 magnetization
augmentation part 2.0440893 magnetization
Broyden mixing:
rms(total) = 0.33858E-02 rms(broyden)= 0.33827E-02
rms(prec ) = 0.47970E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8201
5.6621 2.9260 2.5991 1.6765 1.1248 1.1248 1.0404 1.0404 0.8710 0.9777
0.9777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.69180604
-Hartree energ DENC = -2850.18954432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43431015
PAW double counting = 5750.25005754 -5688.80899104
entropy T*S EENTRO = 0.01616153
eigenvalues EBANDS = -563.42692498
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39797389 eV
energy without entropy = -90.41413542 energy(sigma->0) = -90.40336107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 735
total energy-change (2. order) :-0.9454060E-03 (-0.1745349E-04)
number of electron 50.0000076 magnetization
augmentation part 2.0443813 magnetization
Broyden mixing:
rms(total) = 0.21127E-02 rms(broyden)= 0.21121E-02
rms(prec ) = 0.27615E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8092
6.2737 2.9732 2.4854 1.9903 0.9723 0.9723 1.1162 1.1162 0.9965 0.9965
0.9563 0.8611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.69180604
-Hartree energ DENC = -2850.25635213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43256585
PAW double counting = 5751.11413155 -5689.67284996
entropy T*S EENTRO = 0.01616741
eigenvalues EBANDS = -563.35953924
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39891930 eV
energy without entropy = -90.41508670 energy(sigma->0) = -90.40430843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1824616E-03 (-0.4915554E-05)
number of electron 50.0000076 magnetization
augmentation part 2.0443246 magnetization
Broyden mixing:
rms(total) = 0.13704E-02 rms(broyden)= 0.13699E-02
rms(prec ) = 0.18347E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8933
6.6832 3.4783 2.4740 2.3222 1.4791 1.1359 1.1359 1.0793 1.0793 0.9056
0.9056 0.9673 0.9673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.69180604
-Hartree energ DENC = -2850.20788593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42937751
PAW double counting = 5750.61656088 -5689.17487126
entropy T*S EENTRO = 0.01616648
eigenvalues EBANDS = -563.40540668
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39910176 eV
energy without entropy = -90.41526824 energy(sigma->0) = -90.40449058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 630
total energy-change (2. order) :-0.2579977E-03 (-0.5167499E-05)
number of electron 50.0000076 magnetization
augmentation part 2.0439016 magnetization
Broyden mixing:
rms(total) = 0.42948E-03 rms(broyden)= 0.42832E-03
rms(prec ) = 0.64009E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9157
7.3061 3.9230 2.6348 2.3028 1.5985 0.9627 0.9627 1.1097 1.1097 1.0805
1.0805 0.9907 0.8794 0.8794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.69180604
-Hartree energ DENC = -2850.22610389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43051357
PAW double counting = 5752.50312472 -5691.06191737
entropy T*S EENTRO = 0.01616255
eigenvalues EBANDS = -563.38809658
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39935976 eV
energy without entropy = -90.41552231 energy(sigma->0) = -90.40474727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.5412497E-04 (-0.4163000E-06)
number of electron 50.0000076 magnetization
augmentation part 2.0438757 magnetization
Broyden mixing:
rms(total) = 0.40572E-03 rms(broyden)= 0.40565E-03
rms(prec ) = 0.53984E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9359
7.5009 4.1755 2.6628 2.2854 1.9750 0.9793 0.9793 1.1567 1.1567 1.1820
1.1820 0.9994 0.9994 0.9223 0.8820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.69180604
-Hartree energ DENC = -2850.21427840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43013520
PAW double counting = 5752.47711049 -5691.03599375
entropy T*S EENTRO = 0.01616158
eigenvalues EBANDS = -563.39950624
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39941388 eV
energy without entropy = -90.41557546 energy(sigma->0) = -90.40480107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.4407117E-04 (-0.5229983E-06)
number of electron 50.0000076 magnetization
augmentation part 2.0438862 magnetization
Broyden mixing:
rms(total) = 0.20484E-03 rms(broyden)= 0.20477E-03
rms(prec ) = 0.25998E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9919
7.7596 4.7321 2.7124 2.7124 1.8776 1.7780 0.9740 0.9740 1.1579 1.1579
1.1555 1.1555 0.9555 0.9555 0.9061 0.9061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.69180604
-Hartree energ DENC = -2850.20674117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43004130
PAW double counting = 5752.08639433 -5690.64536654
entropy T*S EENTRO = 0.01616096
eigenvalues EBANDS = -563.40690406
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39945795 eV
energy without entropy = -90.41561891 energy(sigma->0) = -90.40484494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.1722571E-04 (-0.3388453E-06)
number of electron 50.0000076 magnetization
augmentation part 2.0439469 magnetization
Broyden mixing:
rms(total) = 0.15004E-03 rms(broyden)= 0.14993E-03
rms(prec ) = 0.19206E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9526
7.8056 4.8354 2.7897 2.7897 2.0912 1.7360 0.9812 0.9812 1.1616 1.1616
1.1118 1.1118 0.9857 0.9857 0.8925 0.8925 0.8801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.69180604
-Hartree energ DENC = -2850.19685089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42951674
PAW double counting = 5751.57436004 -5690.13326420
entropy T*S EENTRO = 0.01615938
eigenvalues EBANDS = -563.41635349
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39947518 eV
energy without entropy = -90.41563456 energy(sigma->0) = -90.40486164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.2287034E-05 (-0.5651533E-07)
number of electron 50.0000076 magnetization
augmentation part 2.0439469 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.69180604
-Hartree energ DENC = -2850.19934236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42965729
PAW double counting = 5751.59373933 -5690.15266916
entropy T*S EENTRO = 0.01615885
eigenvalues EBANDS = -563.41397864
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39947746 eV
energy without entropy = -90.41563631 energy(sigma->0) = -90.40486375
--------------------------------------------------------------------------------------------------------
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 -79.6447 2 -79.7116 3 -79.6811 4 -79.6555 5 -93.0990
6 -93.0800 7 -92.9802 8 -92.8228 9 -39.6744 10 -39.6488
11 -39.6187 12 -39.6051 13 -39.5878 14 -39.6191 15 -39.6464
16 -39.7777 17 -39.8609 18 -43.9368
E-fermi : -5.7750 XC(G=0): -2.6507 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2193 2.00000
2 -24.0149 2.00000
3 -23.6758 2.00000
4 -23.3386 2.00000
5 -14.0755 2.00000
6 -13.4689 2.00000
7 -12.6335 2.00000
8 -11.5964 2.00000
9 -10.5480 2.00000
10 -9.7941 2.00000
11 -9.4485 2.00000
12 -9.3188 2.00000
13 -8.9869 2.00000
14 -8.5958 2.00000
15 -8.4687 2.00000
16 -8.1991 2.00000
17 -7.8951 2.00000
18 -7.6703 2.00000
19 -7.1055 2.00000
20 -6.9200 2.00000
21 -6.7355 2.00000
22 -6.5345 2.00000
23 -6.3326 2.00058
24 -6.1821 2.01423
25 -5.9377 1.98676
26 -0.0045 0.00000
27 0.0238 0.00000
28 0.5633 0.00000
29 0.6480 0.00000
30 0.7242 0.00000
31 1.1449 0.00000
32 1.3816 0.00000
33 1.5393 0.00000
34 1.6385 0.00000
35 1.7204 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2198 2.00000
2 -24.0155 2.00000
3 -23.6763 2.00000
4 -23.3391 2.00000
5 -14.0758 2.00000
6 -13.4691 2.00000
7 -12.6340 2.00000
8 -11.5968 2.00000
9 -10.5476 2.00000
10 -9.7939 2.00000
11 -9.4506 2.00000
12 -9.3196 2.00000
13 -8.9868 2.00000
14 -8.5963 2.00000
15 -8.4684 2.00000
16 -8.1992 2.00000
17 -7.8963 2.00000
18 -7.6708 2.00000
19 -7.1079 2.00000
20 -6.9215 2.00000
21 -6.7363 2.00000
22 -6.5357 2.00000
23 -6.3346 2.00055
24 -6.1777 2.01529
25 -5.9418 1.99646
26 0.0154 0.00000
27 0.1418 0.00000
28 0.5684 0.00000
29 0.6753 0.00000
30 0.7668 0.00000
31 0.9630 0.00000
32 1.2987 0.00000
33 1.4500 0.00000
34 1.6692 0.00000
35 1.6987 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2198 2.00000
2 -24.0155 2.00000
3 -23.6762 2.00000
4 -23.3391 2.00000
5 -14.0753 2.00000
6 -13.4688 2.00000
7 -12.6357 2.00000
8 -11.5971 2.00000
9 -10.5452 2.00000
10 -9.7942 2.00000
11 -9.4487 2.00000
12 -9.3217 2.00000
13 -8.9865 2.00000
14 -8.5952 2.00000
15 -8.4733 2.00000
16 -8.2008 2.00000
17 -7.8982 2.00000
18 -7.6700 2.00000
19 -7.1045 2.00000
20 -6.9216 2.00000
21 -6.7325 2.00000
22 -6.5393 2.00000
23 -6.3305 2.00061
24 -6.1826 2.01411
25 -5.9322 1.97288
26 -0.0207 0.00000
27 0.0602 0.00000
28 0.5107 0.00000
29 0.6709 0.00000
30 0.9513 0.00000
31 0.9867 0.00000
32 1.1391 0.00000
33 1.5054 0.00000
34 1.5812 0.00000
35 1.7211 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2198 2.00000
2 -24.0154 2.00000
3 -23.6763 2.00000
4 -23.3390 2.00000
5 -14.0759 2.00000
6 -13.4689 2.00000
7 -12.6340 2.00000
8 -11.5971 2.00000
9 -10.5478 2.00000
10 -9.7947 2.00000
11 -9.4500 2.00000
12 -9.3193 2.00000
13 -8.9865 2.00000
14 -8.5952 2.00000
15 -8.4691 2.00000
16 -8.2003 2.00000
17 -7.8960 2.00000
18 -7.6710 2.00000
19 -7.1075 2.00000
20 -6.9187 2.00000
21 -6.7355 2.00000
22 -6.5355 2.00000
23 -6.3348 2.00055
24 -6.1830 2.01402
25 -5.9388 1.98946
26 0.0213 0.00000
27 0.1473 0.00000
28 0.4785 0.00000
29 0.7046 0.00000
30 0.7679 0.00000
31 1.0074 0.00000
32 1.2630 0.00000
33 1.4205 0.00000
34 1.6333 0.00000
35 1.7359 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2198 2.00000
2 -24.0155 2.00000
3 -23.6763 2.00000
4 -23.3390 2.00000
5 -14.0752 2.00000
6 -13.4688 2.00000
7 -12.6358 2.00000
8 -11.5968 2.00000
9 -10.5445 2.00000
10 -9.7936 2.00000
11 -9.4504 2.00000
12 -9.3220 2.00000
13 -8.9859 2.00000
14 -8.5950 2.00000
15 -8.4726 2.00000
16 -8.2001 2.00000
17 -7.8988 2.00000
18 -7.6699 2.00000
19 -7.1064 2.00000
20 -6.9223 2.00000
21 -6.7325 2.00000
22 -6.5398 2.00000
23 -6.3318 2.00059
24 -6.1773 2.01540
25 -5.9357 1.98195
26 0.0010 0.00000
27 0.1376 0.00000
28 0.5936 0.00000
29 0.7104 0.00000
30 0.8454 0.00000
31 1.0469 0.00000
32 1.2047 0.00000
33 1.3043 0.00000
34 1.5640 0.00000
35 1.5953 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2196 2.00000
2 -24.0154 2.00000
3 -23.6763 2.00000
4 -23.3392 2.00000
5 -14.0753 2.00000
6 -13.4686 2.00000
7 -12.6359 2.00000
8 -11.5972 2.00000
9 -10.5448 2.00000
10 -9.7945 2.00000
11 -9.4497 2.00000
12 -9.3218 2.00000
13 -8.9856 2.00000
14 -8.5940 2.00000
15 -8.4734 2.00000
16 -8.2013 2.00000
17 -7.8986 2.00000
18 -7.6704 2.00000
19 -7.1056 2.00000
20 -6.9197 2.00000
21 -6.7317 2.00000
22 -6.5397 2.00000
23 -6.3319 2.00059
24 -6.1826 2.01411
25 -5.9321 1.97240
26 0.0477 0.00000
27 0.1098 0.00000
28 0.4960 0.00000
29 0.7133 0.00000
30 0.8303 0.00000
31 1.0355 0.00000
32 1.1423 0.00000
33 1.4097 0.00000
34 1.4948 0.00000
35 1.7312 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2197 2.00000
2 -24.0155 2.00000
3 -23.6762 2.00000
4 -23.3391 2.00000
5 -14.0758 2.00000
6 -13.4689 2.00000
7 -12.6341 2.00000
8 -11.5970 2.00000
9 -10.5470 2.00000
10 -9.7942 2.00000
11 -9.4516 2.00000
12 -9.3196 2.00000
13 -8.9860 2.00000
14 -8.5951 2.00000
15 -8.4685 2.00000
16 -8.1997 2.00000
17 -7.8967 2.00000
18 -7.6709 2.00000
19 -7.1092 2.00000
20 -6.9195 2.00000
21 -6.7352 2.00000
22 -6.5362 2.00000
23 -6.3360 2.00053
24 -6.1777 2.01531
25 -5.9420 1.99686
26 0.0298 0.00000
27 0.2392 0.00000
28 0.6142 0.00000
29 0.6736 0.00000
30 0.8342 0.00000
31 0.9736 0.00000
32 1.2054 0.00000
33 1.3088 0.00000
34 1.4604 0.00000
35 1.5825 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2193 2.00000
2 -24.0151 2.00000
3 -23.6758 2.00000
4 -23.3387 2.00000
5 -14.0751 2.00000
6 -13.4685 2.00000
7 -12.6356 2.00000
8 -11.5967 2.00000
9 -10.5438 2.00000
10 -9.7937 2.00000
11 -9.4510 2.00000
12 -9.3217 2.00000
13 -8.9847 2.00000
14 -8.5934 2.00000
15 -8.4722 2.00000
16 -8.2004 2.00000
17 -7.8988 2.00000
18 -7.6696 2.00000
19 -7.1069 2.00000
20 -6.9197 2.00000
21 -6.7310 2.00000
22 -6.5400 2.00000
23 -6.3326 2.00058
24 -6.1768 2.01553
25 -5.9352 1.98061
26 0.0533 0.00000
27 0.1866 0.00000
28 0.5893 0.00000
29 0.6439 0.00000
30 0.9450 0.00000
31 1.1175 0.00000
32 1.1747 0.00000
33 1.3151 0.00000
34 1.5125 0.00000
35 1.5630 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
13.671 -16.751 -0.047 -0.022 0.005 0.059 0.028 -0.006
-16.751 20.553 0.059 0.028 -0.006 -0.075 -0.035 0.008
-0.047 0.059 -10.241 0.010 -0.037 12.650 -0.014 0.049
-0.022 0.028 0.010 -10.241 0.060 -0.014 12.650 -0.080
0.005 -0.006 -0.037 0.060 -10.337 0.049 -0.080 12.777
0.059 -0.075 12.650 -0.014 0.049 -15.543 0.019 -0.066
0.028 -0.035 -0.014 12.650 -0.080 0.019 -15.543 0.107
-0.006 0.008 0.049 -0.080 12.777 -0.066 0.107 -15.715
total augmentation occupancy for first ion, spin component: 1
3.012 0.573 0.163 0.076 -0.016 0.066 0.031 -0.006
0.573 0.141 0.151 0.071 -0.015 0.030 0.014 -0.003
0.163 0.151 2.273 -0.020 0.071 0.283 -0.014 0.050
0.076 0.071 -0.020 2.288 -0.120 -0.014 0.285 -0.082
-0.016 -0.015 0.071 -0.120 2.463 0.050 -0.082 0.413
0.066 0.030 0.283 -0.014 0.050 0.040 -0.004 0.014
0.031 0.014 -0.014 0.285 -0.082 -0.004 0.041 -0.023
-0.006 -0.003 0.050 -0.082 0.413 0.014 -0.023 0.077
------------------------ 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 -4.71111 1006.66186 -121.26101 -59.20216 -29.18327 -580.02939
Hartree 735.01239 1417.20355 697.99499 -60.99069 -13.64144 -424.64679
E(xc) -204.24058 -203.48244 -204.51366 0.08609 -0.00676 -0.28203
Local -1309.30852 -2973.74200 -1173.75953 128.99872 41.21521 994.03599
n-local 17.13845 16.54678 15.92240 0.29530 -0.72059 -0.16592
augment 7.16183 6.30865 8.32195 -0.65825 0.17287 0.36018
Kinetic 748.64267 719.87124 767.15154 -8.35457 2.16521 10.33680
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7718156 -3.0993054 -2.6102556 0.1744496 0.0012300 -0.3911518
in kB -4.4409402 -4.9656369 -4.1820924 0.2794992 0.0019707 -0.6266946
external PRESSURE = -4.5295565 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
-----------------------------------------------------------------------------------------------
-.320E+02 0.187E+03 0.640E+02 0.339E+02 -.206E+03 -.730E+02 -.186E+01 0.191E+02 0.896E+01 0.237E-04 -.440E-03 0.226E-03
-.594E+02 -.440E+02 0.134E+03 0.541E+02 0.399E+02 -.148E+03 0.536E+01 0.419E+01 0.137E+02 0.349E-03 0.185E-03 0.156E-03
0.125E+02 0.471E+02 -.127E+03 0.185E+01 -.476E+02 0.134E+03 -.144E+02 0.527E+00 -.738E+01 -.250E-03 -.272E-03 0.230E-03
0.109E+03 -.153E+03 0.247E+02 -.140E+03 0.153E+03 -.444E+02 0.314E+02 -.309E+00 0.196E+02 -.309E-03 0.624E-03 0.208E-03
0.119E+03 0.132E+03 -.245E+01 -.122E+03 -.134E+03 0.194E+01 0.256E+01 0.214E+01 0.514E+00 -.314E-03 -.492E-03 0.674E-04
-.163E+03 0.627E+02 0.189E+02 0.167E+03 -.640E+02 -.183E+02 -.362E+01 0.121E+01 -.642E+00 0.432E-03 -.438E-03 0.225E-03
0.776E+02 -.251E+02 -.148E+03 -.794E+02 0.265E+02 0.151E+03 0.177E+01 -.140E+01 -.298E+01 -.247E-03 0.588E-03 0.120E-03
-.224E+02 -.144E+03 0.453E+02 0.214E+02 0.148E+03 -.453E+02 0.730E+00 -.342E+01 -.288E-01 -.656E-04 0.749E-03 0.511E-04
0.123E+02 0.428E+02 -.250E+02 -.125E+02 -.454E+02 0.268E+02 0.198E+00 0.266E+01 -.174E+01 -.454E-04 -.803E-04 0.300E-04
0.445E+02 0.123E+02 0.285E+02 -.470E+02 -.121E+02 -.306E+02 0.243E+01 -.229E+00 0.203E+01 -.455E-04 -.539E-04 0.397E-04
-.340E+02 0.271E+02 0.327E+02 0.356E+02 -.287E+02 -.350E+02 -.159E+01 0.166E+01 0.225E+01 0.570E-04 -.852E-04 -.133E-04
-.422E+02 0.181E+01 -.315E+02 0.440E+02 -.131E+01 0.341E+02 -.181E+01 -.453E+00 -.254E+01 0.714E-04 -.358E-04 0.580E-04
0.482E+02 0.298E+01 -.208E+02 -.514E+02 -.351E+01 0.213E+02 0.314E+01 0.450E+00 -.489E+00 -.384E-04 0.140E-04 0.312E-04
-.126E+02 -.115E+02 -.468E+02 0.142E+02 0.121E+02 0.494E+02 -.159E+01 -.545E+00 -.266E+01 -.248E-06 0.452E-04 0.597E-04
0.298E+02 -.234E+02 0.231E+02 -.328E+02 0.240E+02 -.237E+02 0.300E+01 -.676E+00 0.571E+00 0.797E-05 0.102E-03 0.885E-05
-.240E+02 -.265E+02 0.293E+02 0.259E+02 0.278E+02 -.314E+02 -.181E+01 -.137E+01 0.215E+01 -.106E-04 0.920E-04 -.141E-04
-.214E+02 -.291E+02 -.245E+02 0.222E+02 0.301E+02 0.272E+02 -.711E+00 -.103E+01 -.275E+01 -.234E-04 0.952E-04 0.214E-04
-.588E+02 -.755E+02 -.387E+01 0.650E+02 0.807E+02 0.361E+01 -.623E+01 -.535E+01 0.292E+00 -.208E-03 -.752E-04 0.358E-04
-----------------------------------------------------------------------------------------------
-.169E+02 -.171E+02 -.289E+02 0.000E+00 -.426E-13 -.742E-13 0.169E+02 0.171E+02 0.289E+02 -.616E-03 0.522E-03 0.154E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67438 2.40896 4.72455 0.073290 -0.007520 -0.046767
5.51106 4.75414 3.68727 0.057816 0.015640 -0.045622
3.34117 3.79726 6.58179 -0.051659 -0.001260 0.018702
2.69876 6.43676 6.20204 0.109217 0.233517 -0.055762
3.28419 2.49128 5.58969 -0.016515 0.010352 0.003842
5.98133 3.31430 4.31104 0.038931 -0.025662 0.001192
2.65951 5.14841 7.22758 -0.028905 -0.038478 0.112075
5.30590 6.38546 3.73964 -0.202190 -0.021707 -0.035930
3.19052 1.25268 6.40382 -0.007656 -0.018757 0.052758
2.14008 2.60184 4.64718 -0.059517 0.024889 -0.019266
6.71559 2.55334 3.27183 0.001808 0.010216 -0.062907
6.83300 3.53781 5.51283 -0.014913 0.054353 0.027636
1.21158 4.92187 7.45513 -0.035537 -0.082044 0.028494
3.41341 5.41841 8.48414 -0.010560 0.046662 -0.017168
3.87641 6.71589 3.45748 0.086951 -0.028170 -0.033193
6.17446 7.03764 2.71953 0.060709 -0.011313 0.040267
5.63710 6.89682 5.10724 0.066404 0.041044 0.003424
3.45239 7.05234 6.18779 -0.067673 -0.201764 0.028227
-----------------------------------------------------------------------------------
total drift: -0.004751 -0.001060 0.011543
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3994774645 eV
energy without entropy= -90.4156363096 energy(sigma->0) = -90.40486375
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.237 2.974 0.005 4.216
2 1.231 2.980 0.005 4.216
3 1.235 2.977 0.005 4.216
4 1.244 2.949 0.010 4.203
5 0.672 0.961 0.309 1.942
6 0.671 0.959 0.309 1.939
7 0.673 0.963 0.303 1.940
8 0.686 0.977 0.205 1.868
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.150 0.001 0.000 0.151
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.152
18 0.152 0.006 0.000 0.158
--------------------------------------------------
tot 9.17 15.75 1.15 26.07
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 162.359
User time (sec): 161.415
System time (sec): 0.944
Elapsed time (sec): 162.539
Maximum memory used (kb): 890728.
Average memory used (kb): N/A
Minor page faults: 177259
Major page faults: 0
Voluntary context switches: 4541