iterations/neb0_image03_iter292_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 10:07:57
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 0.458 0.261 0.481- 5 1.64 6 1.64
2 0.547 0.491 0.374- 6 1.64 8 1.65
3 0.306 0.365 0.680- 7 1.64 5 1.64
4 0.290 0.633 0.626- 18 0.98 7 1.65
5 0.325 0.241 0.574- 9 1.49 10 1.50 1 1.64 3 1.64
6 0.591 0.344 0.432- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.251 0.511 0.730- 14 1.49 13 1.49 3 1.64 4 1.65
8 0.564 0.655 0.374- 17 1.49 16 1.49 15 1.50 2 1.65
9 0.341 0.115 0.652- 5 1.49
10 0.208 0.235 0.481- 5 1.50
11 0.654 0.268 0.321- 6 1.48
12 0.685 0.361 0.547- 6 1.49
13 0.104 0.500 0.751- 7 1.49
14 0.321 0.549 0.855- 7 1.49
15 0.428 0.717 0.371- 8 1.50
16 0.639 0.697 0.252- 8 1.49
17 0.636 0.699 0.498- 8 1.49
18 0.263 0.631 0.532- 4 0.98
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)
0.458287770 0.260551300 0.480642070
0.546556680 0.491202780 0.374484190
0.306108550 0.365054810 0.679911600
0.290408550 0.632884620 0.625645200
0.325374490 0.240946350 0.574046170
0.590718440 0.344087050 0.431824440
0.251089920 0.511264520 0.730130590
0.564476430 0.655007260 0.374205860
0.341370260 0.114998960 0.652391650
0.207903580 0.234704470 0.481356240
0.653533740 0.267832630 0.321487230
0.684702010 0.360838770 0.546625140
0.103667060 0.499869050 0.750546400
0.321235490 0.549140920 0.855469940
0.427590930 0.716847550 0.370965900
0.638544690 0.697065680 0.251571070
0.635829670 0.699498690 0.497564690
0.262687790 0.630722580 0.532189230
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)
0.45828777 0.26055130 0.48064207
0.54655668 0.49120278 0.37448419
0.30610855 0.36505481 0.67991160
0.29040855 0.63288462 0.62564520
0.32537449 0.24094635 0.57404617
0.59071844 0.34408705 0.43182444
0.25108992 0.51126452 0.73013059
0.56447643 0.65500726 0.37420586
0.34137026 0.11499896 0.65239165
0.20790358 0.23470447 0.48135624
0.65353374 0.26783263 0.32148723
0.68470201 0.36083877 0.54662514
0.10366706 0.49986905 0.75054640
0.32123549 0.54914092 0.85546994
0.42759093 0.71684755 0.37096590
0.63854469 0.69706568 0.25157107
0.63582967 0.69949869 0.49756469
0.26268779 0.63072258 0.53218923
position of ions in cartesian coordinates (Angst):
4.58287770 2.60551300 4.80642070
5.46556680 4.91202780 3.74484190
3.06108550 3.65054810 6.79911600
2.90408550 6.32884620 6.25645200
3.25374490 2.40946350 5.74046170
5.90718440 3.44087050 4.31824440
2.51089920 5.11264520 7.30130590
5.64476430 6.55007260 3.74205860
3.41370260 1.14998960 6.52391650
2.07903580 2.34704470 4.81356240
6.53533740 2.67832630 3.21487230
6.84702010 3.60838770 5.46625140
1.03667060 4.99869050 7.50546400
3.21235490 5.49140920 8.55469940
4.27590930 7.16847550 3.70965900
6.38544690 6.97065680 2.51571070
6.35829670 6.99498690 4.97564690
2.62687790 6.30722580 5.32189230
--------------------------------------------------------------------------------------------------------
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 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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 1343
Maximum index for augmentation-charges 4061 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3630388E+03 (-0.1432160E+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 = 842.30063193
-Hartree energ DENC = -2637.22174737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.77339370
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00115499
eigenvalues EBANDS = -274.53947529
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.03877596 eV
energy without entropy = 363.03762097 energy(sigma->0) = 363.03839096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.3618572E+03 (-0.3493261E+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 = 842.30063193
-Hartree energ DENC = -2637.22174737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.77339370
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00144964
eigenvalues EBANDS = -636.39694861
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.18159729 eV
energy without entropy = 1.18014765 energy(sigma->0) = 1.18111408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9706289E+02 (-0.9674994E+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 = 842.30063193
-Hartree energ DENC = -2637.22174737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.77339370
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02083138
eigenvalues EBANDS = -733.47922481
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.88129717 eV
energy without entropy = -95.90212855 energy(sigma->0) = -95.88824096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4391284E+01 (-0.4382245E+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 = 842.30063193
-Hartree energ DENC = -2637.22174737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.77339370
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02703872
eigenvalues EBANDS = -737.87671651
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.27258153 eV
energy without entropy = -100.29962025 energy(sigma->0) = -100.28159444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8585187E-01 (-0.8583166E-01)
number of electron 50.0000028 magnetization
augmentation part 2.6797671 magnetization
Broyden mixing:
rms(total) = 0.22245E+01 rms(broyden)= 0.22234E+01
rms(prec ) = 0.27363E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.30063193
-Hartree energ DENC = -2637.22174737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.77339370
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02667616
eigenvalues EBANDS = -737.96220582
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.35843340 eV
energy without entropy = -100.38510956 energy(sigma->0) = -100.36732546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.8664896E+01 (-0.3143876E+01)
number of electron 50.0000026 magnetization
augmentation part 2.1156046 magnetization
Broyden mixing:
rms(total) = 0.11693E+01 rms(broyden)= 0.11689E+01
rms(prec ) = 0.13031E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1635
1.1635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.30063193
-Hartree energ DENC = -2740.67042684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.55004698
PAW double counting = 3105.99220136 -3044.41544268
entropy T*S EENTRO = 0.02619886
eigenvalues EBANDS = -631.11189801
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.69353721 eV
energy without entropy = -91.71973607 energy(sigma->0) = -91.70227016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8293880E+00 (-0.1782682E+00)
number of electron 50.0000026 magnetization
augmentation part 2.0295924 magnetization
Broyden mixing:
rms(total) = 0.48386E+00 rms(broyden)= 0.48380E+00
rms(prec ) = 0.59111E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2589
1.1314 1.3864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.30063193
-Hartree energ DENC = -2766.65722359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.63097916
PAW double counting = 4723.61334083 -4662.14871473
entropy T*S EENTRO = 0.02600647
eigenvalues EBANDS = -606.26432048
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.86414921 eV
energy without entropy = -90.89015568 energy(sigma->0) = -90.87281804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3873287E+00 (-0.5521838E-01)
number of electron 50.0000026 magnetization
augmentation part 2.0504212 magnetization
Broyden mixing:
rms(total) = 0.17049E+00 rms(broyden)= 0.17048E+00
rms(prec ) = 0.23198E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4667
2.2011 1.0995 1.0995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.30063193
-Hartree energ DENC = -2781.89427601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.88839693
PAW double counting = 5438.06003709 -5376.60134554
entropy T*S EENTRO = 0.02540094
eigenvalues EBANDS = -591.89081705
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47682049 eV
energy without entropy = -90.50222143 energy(sigma->0) = -90.48528747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8853188E-01 (-0.1389267E-01)
number of electron 50.0000026 magnetization
augmentation part 2.0546047 magnetization
Broyden mixing:
rms(total) = 0.44744E-01 rms(broyden)= 0.44722E-01
rms(prec ) = 0.88183E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4687
2.3156 1.1233 1.1233 1.3128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.30063193
-Hartree energ DENC = -2797.81050569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.91518099
PAW double counting = 5747.34373624 -5685.93868688
entropy T*S EENTRO = 0.02545791
eigenvalues EBANDS = -576.85925432
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38828862 eV
energy without entropy = -90.41374652 energy(sigma->0) = -90.39677458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.6272647E-02 (-0.4109603E-02)
number of electron 50.0000026 magnetization
augmentation part 2.0446524 magnetization
Broyden mixing:
rms(total) = 0.32284E-01 rms(broyden)= 0.32267E-01
rms(prec ) = 0.58513E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4567
2.0997 2.0997 0.8870 1.0987 1.0987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.30063193
-Hartree energ DENC = -2805.36165798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.23823747
PAW double counting = 5775.57753621 -5714.18582358
entropy T*S EENTRO = 0.02558895
eigenvalues EBANDS = -569.61168017
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38201597 eV
energy without entropy = -90.40760492 energy(sigma->0) = -90.39054562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.3202049E-02 (-0.4938678E-03)
number of electron 50.0000026 magnetization
augmentation part 2.0465137 magnetization
Broyden mixing:
rms(total) = 0.13244E-01 rms(broyden)= 0.13235E-01
rms(prec ) = 0.36295E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5048
2.5918 2.2026 1.0119 1.0119 1.1053 1.1053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.30063193
-Hartree energ DENC = -2806.88495358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.22728745
PAW double counting = 5737.30146878 -5675.88177365
entropy T*S EENTRO = 0.02556371
eigenvalues EBANDS = -568.10859385
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38521802 eV
energy without entropy = -90.41078172 energy(sigma->0) = -90.39373925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3389206E-02 (-0.4916505E-03)
number of electron 50.0000026 magnetization
augmentation part 2.0485435 magnetization
Broyden mixing:
rms(total) = 0.10554E-01 rms(broyden)= 0.10550E-01
rms(prec ) = 0.23376E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5316
2.6766 2.6766 1.1552 1.1552 0.9857 1.0360 1.0360
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.30063193
-Hartree energ DENC = -2809.84824377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31351522
PAW double counting = 5732.24160022 -5670.80933268
entropy T*S EENTRO = 0.02554763
eigenvalues EBANDS = -565.24747697
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38860722 eV
energy without entropy = -90.41415485 energy(sigma->0) = -90.39712310
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.4406324E-02 (-0.1094050E-03)
number of electron 50.0000026 magnetization
augmentation part 2.0488913 magnetization
Broyden mixing:
rms(total) = 0.73486E-02 rms(broyden)= 0.73475E-02
rms(prec ) = 0.14299E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7094
3.7468 2.3790 2.3790 0.9521 1.0897 1.0897 1.0194 1.0194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.30063193
-Hartree energ DENC = -2811.25219524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31530478
PAW double counting = 5713.27908965 -5651.83808448
entropy T*S EENTRO = 0.02554037
eigenvalues EBANDS = -563.85845176
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39301355 eV
energy without entropy = -90.41855391 energy(sigma->0) = -90.40152700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.3670437E-02 (-0.1362908E-03)
number of electron 50.0000026 magnetization
augmentation part 2.0468590 magnetization
Broyden mixing:
rms(total) = 0.46944E-02 rms(broyden)= 0.46919E-02
rms(prec ) = 0.78794E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7627
4.6562 2.6299 2.2283 1.1845 0.9374 1.1048 1.1048 1.0090 1.0090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.30063193
-Hartree energ DENC = -2812.79556680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35830364
PAW double counting = 5725.83788760 -5664.39966316
entropy T*S EENTRO = 0.02554487
eigenvalues EBANDS = -562.35897326
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39668399 eV
energy without entropy = -90.42222885 energy(sigma->0) = -90.40519894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1990340E-02 (-0.2900063E-04)
number of electron 50.0000026 magnetization
augmentation part 2.0474768 magnetization
Broyden mixing:
rms(total) = 0.18586E-02 rms(broyden)= 0.18579E-02
rms(prec ) = 0.39816E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8855
5.7104 2.7690 2.4686 1.7595 1.0310 1.0310 1.0763 1.0763 0.9667 0.9667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.30063193
-Hartree energ DENC = -2812.82644314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34176893
PAW double counting = 5717.99216165 -5656.55177392
entropy T*S EENTRO = 0.02553257
eigenvalues EBANDS = -562.31570354
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39867433 eV
energy without entropy = -90.42420689 energy(sigma->0) = -90.40718518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 644
total energy-change (2. order) :-0.1476043E-02 (-0.3146297E-04)
number of electron 50.0000026 magnetization
augmentation part 2.0481001 magnetization
Broyden mixing:
rms(total) = 0.29146E-02 rms(broyden)= 0.29131E-02
rms(prec ) = 0.39731E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7976
5.8961 2.7882 2.4064 1.7644 0.9825 0.9825 0.9130 1.0391 1.0391 0.9812
0.9812
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.30063193
-Hartree energ DENC = -2812.90973660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33895313
PAW double counting = 5719.24449994 -5657.80369308
entropy T*S EENTRO = 0.02552609
eigenvalues EBANDS = -562.23148298
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40015037 eV
energy without entropy = -90.42567646 energy(sigma->0) = -90.40865907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.2398697E-03 (-0.5668072E-05)
number of electron 50.0000026 magnetization
augmentation part 2.0477611 magnetization
Broyden mixing:
rms(total) = 0.13606E-02 rms(broyden)= 0.13601E-02
rms(prec ) = 0.21095E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8112
6.0136 2.7967 2.1865 2.1865 1.0837 1.0837 1.1960 1.1960 1.0987 0.9108
0.9913 0.9913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.30063193
-Hartree energ DENC = -2812.93651285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34004047
PAW double counting = 5720.59526812 -5659.15505948
entropy T*S EENTRO = 0.02553056
eigenvalues EBANDS = -562.20544019
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40039024 eV
energy without entropy = -90.42592080 energy(sigma->0) = -90.40890043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 630
total energy-change (2. order) :-0.5347100E-03 (-0.1276459E-04)
number of electron 50.0000026 magnetization
augmentation part 2.0477794 magnetization
Broyden mixing:
rms(total) = 0.13291E-02 rms(broyden)= 0.13278E-02
rms(prec ) = 0.17471E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9126
6.9189 3.6418 2.5225 2.2773 1.4951 1.0733 1.0733 0.9330 0.9330 0.9987
0.9987 0.9988 0.9988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.30063193
-Hartree energ DENC = -2812.89126255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33650368
PAW double counting = 5721.53768539 -5660.09711052
entropy T*S EENTRO = 0.02552139
eigenvalues EBANDS = -562.24804546
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40092495 eV
energy without entropy = -90.42644634 energy(sigma->0) = -90.40943208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.8137611E-04 (-0.1044400E-05)
number of electron 50.0000026 magnetization
augmentation part 2.0476506 magnetization
Broyden mixing:
rms(total) = 0.96293E-03 rms(broyden)= 0.96285E-03
rms(prec ) = 0.12455E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9300
7.1665 3.9311 2.5774 2.4645 1.6565 1.0854 1.0854 1.0219 1.0219 0.9190
1.0005 1.0005 1.0447 1.0447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.30063193
-Hartree energ DENC = -2812.91766491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33761226
PAW double counting = 5721.85151114 -5660.41141499
entropy T*S EENTRO = 0.02552182
eigenvalues EBANDS = -562.22235478
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40100632 eV
energy without entropy = -90.42652815 energy(sigma->0) = -90.40951360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.7176829E-04 (-0.2099659E-05)
number of electron 50.0000026 magnetization
augmentation part 2.0475932 magnetization
Broyden mixing:
rms(total) = 0.26638E-03 rms(broyden)= 0.26493E-03
rms(prec ) = 0.37994E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9454
7.3297 4.3920 2.6143 2.4216 2.0461 1.1096 1.1096 1.2663 1.0145 1.0145
1.0269 1.0269 0.9667 0.9667 0.8750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.30063193
-Hartree energ DENC = -2812.91072337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33729785
PAW double counting = 5721.15177835 -5659.71154706
entropy T*S EENTRO = 0.02552358
eigenvalues EBANDS = -562.22919058
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40107809 eV
energy without entropy = -90.42660167 energy(sigma->0) = -90.40958595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 474
total energy-change (2. order) :-0.3407528E-04 (-0.5389654E-06)
number of electron 50.0000026 magnetization
augmentation part 2.0476508 magnetization
Broyden mixing:
rms(total) = 0.25513E-03 rms(broyden)= 0.25498E-03
rms(prec ) = 0.33257E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9762
7.6344 4.7439 2.7103 2.7103 2.1953 1.5816 1.0752 1.0752 1.0209 1.0209
1.0397 1.0397 0.9157 0.9157 0.9701 0.9701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.30063193
-Hartree energ DENC = -2812.90421766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33724235
PAW double counting = 5720.95318842 -5659.51289099
entropy T*S EENTRO = 0.02552355
eigenvalues EBANDS = -562.23574096
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40111217 eV
energy without entropy = -90.42663572 energy(sigma->0) = -90.40962002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 429
total energy-change (2. order) :-0.1541002E-04 (-0.2244697E-06)
number of electron 50.0000026 magnetization
augmentation part 2.0476794 magnetization
Broyden mixing:
rms(total) = 0.25020E-03 rms(broyden)= 0.25017E-03
rms(prec ) = 0.31594E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9818
7.7660 4.9331 3.0307 2.4513 2.0126 2.0126 1.1256 1.1256 1.0252 1.0252
1.1599 1.1599 1.0251 1.0251 0.9112 0.9508 0.9508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.30063193
-Hartree energ DENC = -2812.90294139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33719196
PAW double counting = 5720.65789810 -5659.21763799
entropy T*S EENTRO = 0.02552328
eigenvalues EBANDS = -562.23694466
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40112758 eV
energy without entropy = -90.42665085 energy(sigma->0) = -90.40963534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 485
total energy-change (2. order) :-0.3097792E-05 (-0.1120920E-06)
number of electron 50.0000026 magnetization
augmentation part 2.0476794 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.30063193
-Hartree energ DENC = -2812.90689196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33737210
PAW double counting = 5720.83123177 -5659.39106262
entropy T*S EENTRO = 0.02552328
eigenvalues EBANDS = -562.23308638
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40113068 eV
energy without entropy = -90.42665396 energy(sigma->0) = -90.40963844
--------------------------------------------------------------------------------------------------------
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 -79.7132 2 -79.6451 3 -79.6940 4 -79.5995 5 -93.1752
6 -93.0923 7 -92.9442 8 -92.7645 9 -39.6864 10 -39.6870
11 -39.6014 12 -39.5951 13 -39.4827 14 -39.5349 15 -39.6808
16 -39.6925 17 -39.6781 18 -43.8836
E-fermi : -5.7727 XC(G=0): -2.6742 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1926 2.00000
2 -23.9728 2.00000
3 -23.6345 2.00000
4 -23.3443 2.00000
5 -14.1537 2.00000
6 -13.4270 2.00000
7 -12.6107 2.00000
8 -11.6550 2.00000
9 -10.4750 2.00000
10 -9.7467 2.00000
11 -9.4585 2.00000
12 -9.1070 2.00000
13 -8.9804 2.00000
14 -8.7069 2.00000
15 -8.3565 2.00000
16 -8.1081 2.00000
17 -7.9078 2.00000
18 -7.6993 2.00000
19 -7.2268 2.00000
20 -6.8606 2.00000
21 -6.7093 2.00000
22 -6.4339 2.00003
23 -6.3763 2.00017
24 -6.0443 2.06640
25 -5.9143 1.92518
26 -0.1198 0.00000
27 0.1577 0.00000
28 0.5732 0.00000
29 0.6467 0.00000
30 0.7201 0.00000
31 1.0777 0.00000
32 1.4815 0.00000
33 1.5782 0.00000
34 1.6249 0.00000
35 1.6781 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1932 2.00000
2 -23.9732 2.00000
3 -23.6352 2.00000
4 -23.3447 2.00000
5 -14.1540 2.00000
6 -13.4273 2.00000
7 -12.6111 2.00000
8 -11.6555 2.00000
9 -10.4741 2.00000
10 -9.7471 2.00000
11 -9.4611 2.00000
12 -9.1063 2.00000
13 -8.9803 2.00000
14 -8.7078 2.00000
15 -8.3570 2.00000
16 -8.1084 2.00000
17 -7.9087 2.00000
18 -7.6996 2.00000
19 -7.2278 2.00000
20 -6.8619 2.00000
21 -6.7107 2.00000
22 -6.4355 2.00003
23 -6.3787 2.00016
24 -6.0367 2.06848
25 -5.9223 1.95093
26 0.0032 0.00000
27 0.2702 0.00000
28 0.5212 0.00000
29 0.6255 0.00000
30 0.7615 0.00000
31 0.9164 0.00000
32 1.1707 0.00000
33 1.4891 0.00000
34 1.6423 0.00000
35 1.7891 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1931 2.00000
2 -23.9733 2.00000
3 -23.6352 2.00000
4 -23.3447 2.00000
5 -14.1538 2.00000
6 -13.4273 2.00000
7 -12.6117 2.00000
8 -11.6552 2.00000
9 -10.4727 2.00000
10 -9.7497 2.00000
11 -9.4610 2.00000
12 -9.1071 2.00000
13 -8.9786 2.00000
14 -8.7045 2.00000
15 -8.3575 2.00000
16 -8.1142 2.00000
17 -7.9101 2.00000
18 -7.7013 2.00000
19 -7.2281 2.00000
20 -6.8580 2.00000
21 -6.7096 2.00000
22 -6.4349 2.00003
23 -6.3754 2.00017
24 -6.0446 2.06631
25 -5.9111 1.91403
26 -0.0999 0.00000
27 0.2588 0.00000
28 0.5172 0.00000
29 0.6158 0.00000
30 0.8774 0.00000
31 1.0044 0.00000
32 1.1468 0.00000
33 1.5564 0.00000
34 1.5763 0.00000
35 1.7522 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1931 2.00000
2 -23.9734 2.00000
3 -23.6351 2.00000
4 -23.3447 2.00000
5 -14.1540 2.00000
6 -13.4272 2.00000
7 -12.6112 2.00000
8 -11.6555 2.00000
9 -10.4752 2.00000
10 -9.7470 2.00000
11 -9.4592 2.00000
12 -9.1087 2.00000
13 -8.9800 2.00000
14 -8.7075 2.00000
15 -8.3551 2.00000
16 -8.1098 2.00000
17 -7.9081 2.00000
18 -7.7009 2.00000
19 -7.2282 2.00000
20 -6.8600 2.00000
21 -6.7104 2.00000
22 -6.4346 2.00003
23 -6.3773 2.00016
24 -6.0451 2.06614
25 -5.9150 1.92769
26 -0.1076 0.00000
27 0.2075 0.00000
28 0.5182 0.00000
29 0.6288 0.00000
30 0.8714 0.00000
31 1.1274 0.00000
32 1.2958 0.00000
33 1.4190 0.00000
34 1.5669 0.00000
35 1.6895 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1931 2.00000
2 -23.9732 2.00000
3 -23.6352 2.00000
4 -23.3447 2.00000
5 -14.1537 2.00000
6 -13.4273 2.00000
7 -12.6117 2.00000
8 -11.6554 2.00000
9 -10.4714 2.00000
10 -9.7497 2.00000
11 -9.4631 2.00000
12 -9.1060 2.00000
13 -8.9778 2.00000
14 -8.7050 2.00000
15 -8.3576 2.00000
16 -8.1140 2.00000
17 -7.9103 2.00000
18 -7.7008 2.00000
19 -7.2282 2.00000
20 -6.8584 2.00000
21 -6.7100 2.00000
22 -6.4358 2.00003
23 -6.3772 2.00016
24 -6.0362 2.06859
25 -5.9183 1.93849
26 0.0247 0.00000
27 0.3303 0.00000
28 0.4957 0.00000
29 0.6788 0.00000
30 0.7898 0.00000
31 1.0423 0.00000
32 1.1578 0.00000
33 1.2430 0.00000
34 1.4328 0.00000
35 1.6458 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1931 2.00000
2 -23.9732 2.00000
3 -23.6351 2.00000
4 -23.3447 2.00000
5 -14.1538 2.00000
6 -13.4271 2.00000
7 -12.6119 2.00000
8 -11.6552 2.00000
9 -10.4725 2.00000
10 -9.7497 2.00000
11 -9.4610 2.00000
12 -9.1083 2.00000
13 -8.9775 2.00000
14 -8.7046 2.00000
15 -8.3557 2.00000
16 -8.1154 2.00000
17 -7.9098 2.00000
18 -7.7025 2.00000
19 -7.2285 2.00000
20 -6.8568 2.00000
21 -6.7094 2.00000
22 -6.4349 2.00003
23 -6.3758 2.00017
24 -6.0447 2.06626
25 -5.9112 1.91442
26 -0.1047 0.00000
27 0.2653 0.00000
28 0.6296 0.00000
29 0.6505 0.00000
30 0.8724 0.00000
31 0.9529 0.00000
32 1.2662 0.00000
33 1.4426 0.00000
34 1.4863 0.00000
35 1.6609 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1931 2.00000
2 -23.9732 2.00000
3 -23.6352 2.00000
4 -23.3448 2.00000
5 -14.1541 2.00000
6 -13.4272 2.00000
7 -12.6112 2.00000
8 -11.6554 2.00000
9 -10.4739 2.00000
10 -9.7471 2.00000
11 -9.4612 2.00000
12 -9.1073 2.00000
13 -8.9793 2.00000
14 -8.7081 2.00000
15 -8.3553 2.00000
16 -8.1097 2.00000
17 -7.9085 2.00000
18 -7.7004 2.00000
19 -7.2285 2.00000
20 -6.8606 2.00000
21 -6.7108 2.00000
22 -6.4353 2.00003
23 -6.3790 2.00016
24 -6.0365 2.06853
25 -5.9223 1.95097
26 -0.0073 0.00000
27 0.2712 0.00000
28 0.6117 0.00000
29 0.6583 0.00000
30 0.7968 0.00000
31 1.0623 0.00000
32 1.2039 0.00000
33 1.2858 0.00000
34 1.4656 0.00000
35 1.6822 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1927 2.00000
2 -23.9728 2.00000
3 -23.6347 2.00000
4 -23.3444 2.00000
5 -14.1537 2.00000
6 -13.4269 2.00000
7 -12.6116 2.00000
8 -11.6548 2.00000
9 -10.4710 2.00000
10 -9.7494 2.00000
11 -9.4628 2.00000
12 -9.1067 2.00000
13 -8.9766 2.00000
14 -8.7048 2.00000
15 -8.3554 2.00000
16 -8.1147 2.00000
17 -7.9097 2.00000
18 -7.7014 2.00000
19 -7.2280 2.00000
20 -6.8569 2.00000
21 -6.7093 2.00000
22 -6.4351 2.00003
23 -6.3772 2.00016
24 -6.0354 2.06877
25 -5.9179 1.93724
26 0.0115 0.00000
27 0.3052 0.00000
28 0.5434 0.00000
29 0.7567 0.00000
30 0.8744 0.00000
31 1.1010 0.00000
32 1.1685 0.00000
33 1.2951 0.00000
34 1.4165 0.00000
35 1.6396 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
13.685 -16.769 -0.031 -0.022 0.001 0.039 0.028 -0.001
-16.769 20.577 0.040 0.029 -0.001 -0.050 -0.036 0.001
-0.031 0.040 -10.251 0.020 -0.046 12.663 -0.027 0.062
-0.022 0.029 0.020 -10.261 0.065 -0.027 12.676 -0.087
0.001 -0.001 -0.046 0.065 -10.345 0.062 -0.087 12.788
0.039 -0.050 12.663 -0.027 0.062 -15.562 0.037 -0.083
0.028 -0.036 -0.027 12.676 -0.087 0.037 -15.579 0.117
-0.001 0.001 0.062 -0.087 12.788 -0.083 0.117 -15.730
total augmentation occupancy for first ion, spin component: 1
3.023 0.580 0.107 0.076 -0.004 0.043 0.031 -0.001
0.580 0.140 0.100 0.072 -0.002 0.019 0.014 -0.001
0.107 0.100 2.271 -0.039 0.095 0.279 -0.027 0.064
0.076 0.072 -0.039 2.304 -0.132 -0.027 0.295 -0.089
-0.004 -0.002 0.095 -0.132 2.461 0.064 -0.090 0.407
0.043 0.019 0.279 -0.027 0.064 0.039 -0.008 0.018
0.031 0.014 -0.027 0.295 -0.090 -0.008 0.044 -0.025
-0.001 -0.001 0.064 -0.089 0.407 0.018 -0.025 0.076
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -37.10597 919.91280 -40.50833 18.34507 -79.46457 -595.72387
Hartree 738.70091 1368.69222 705.51646 -0.71780 -43.13200 -440.00350
E(xc) -204.33018 -203.50673 -204.07798 0.05991 -0.06868 -0.24195
Local -1293.78372 -2848.24812 -1238.58165 -15.05762 119.35084 1029.19885
n-local 15.88126 15.52936 17.02392 0.19925 -0.42977 0.00617
augment 8.13912 7.05097 6.79251 -0.14094 0.16816 0.04946
Kinetic 761.55495 729.91310 742.64169 -2.65296 3.57387 6.52072
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4105775 -3.1233502 -3.6603246 0.0349016 -0.0021576 -0.1941295
in kB -5.4643500 -5.0041609 -5.8644891 0.0559186 -0.0034568 -0.3110298
external PRESSURE = -5.4443334 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
-----------------------------------------------------------------------------------------------
-.283E+02 0.158E+03 0.648E+02 0.285E+02 -.170E+03 -.739E+02 -.153E+00 0.127E+02 0.917E+01 0.199E-04 -.417E-03 -.940E-04
-.327E+02 -.446E+02 0.123E+03 0.205E+02 0.411E+02 -.135E+03 0.122E+02 0.340E+01 0.115E+02 0.135E-03 0.341E-04 0.135E-03
0.407E+02 0.683E+02 -.136E+03 -.336E+02 -.726E+02 0.147E+03 -.700E+01 0.407E+01 -.113E+02 -.262E-03 -.352E-03 -.382E-04
0.244E+02 -.185E+03 -.199E+02 -.452E+01 0.210E+03 0.382E+02 -.199E+02 -.252E+02 -.185E+02 -.206E-03 -.156E-04 0.875E-04
0.961E+02 0.144E+03 -.391E+01 -.983E+02 -.146E+03 0.347E+01 0.205E+01 0.278E+01 0.506E+00 0.129E-03 -.230E-03 -.235E-03
-.155E+03 0.676E+02 0.244E+02 0.159E+03 -.687E+02 -.244E+02 -.404E+01 0.108E+01 0.380E-02 -.128E-03 -.480E-03 0.109E-03
0.905E+02 -.392E+02 -.140E+03 -.922E+02 0.408E+02 0.143E+03 0.165E+01 -.144E+01 -.227E+01 -.166E-03 -.736E-04 0.126E-03
-.449E+02 -.143E+03 0.398E+02 0.454E+02 0.146E+03 -.395E+02 -.769E+00 -.314E+01 -.222E+00 -.291E-04 0.306E-03 -.173E-04
0.334E+01 0.438E+02 -.243E+02 -.302E+01 -.464E+02 0.259E+02 -.346E+00 0.268E+01 -.167E+01 -.332E-04 -.244E-04 -.321E-04
0.429E+02 0.172E+02 0.272E+02 -.453E+02 -.174E+02 -.290E+02 0.242E+01 0.143E+00 0.194E+01 0.448E-05 -.399E-04 0.133E-05
-.306E+02 0.277E+02 0.350E+02 0.320E+02 -.295E+02 -.375E+02 -.137E+01 0.166E+01 0.241E+01 -.441E-05 -.533E-04 0.257E-04
-.423E+02 0.367E+01 -.295E+02 0.442E+02 -.331E+01 0.319E+02 -.197E+01 -.339E+00 -.241E+01 0.509E-05 -.418E-04 -.243E-04
0.476E+02 -.196E+01 -.186E+02 -.506E+02 0.174E+01 0.190E+02 0.308E+01 0.232E+00 -.451E+00 -.942E-05 -.224E-04 0.112E-04
-.107E+02 -.145E+02 -.468E+02 0.122E+02 0.153E+02 0.495E+02 -.152E+01 -.838E+00 -.270E+01 -.293E-04 0.310E-05 0.210E-04
0.238E+02 -.302E+02 0.152E+02 -.263E+02 0.314E+02 -.153E+02 0.272E+01 -.128E+01 0.689E-01 0.181E-05 0.564E-04 -.668E-05
-.224E+02 -.215E+02 0.332E+02 0.239E+02 0.224E+02 -.358E+02 -.152E+01 -.877E+00 0.256E+01 -.180E-04 0.392E-04 0.165E-04
-.269E+02 -.256E+02 -.240E+02 0.284E+02 0.266E+02 0.265E+02 -.146E+01 -.929E+00 -.259E+01 -.236E-04 0.321E-04 -.313E-04
0.383E+02 -.192E+02 0.865E+02 -.405E+02 0.192E+02 -.941E+02 0.217E+01 -.547E-01 0.786E+01 -.558E-04 0.185E-04 -.130E-03
-----------------------------------------------------------------------------------------------
0.138E+02 0.531E+01 0.611E+01 -.284E-13 0.107E-13 0.426E-13 -.138E+02 -.531E+01 -.611E+01 -.669E-03 -.126E-02 -.750E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.58288 2.60551 4.80642 0.089223 0.025517 -0.010342
5.46557 4.91203 3.74484 0.017285 -0.041190 -0.011597
3.06109 3.65055 6.79912 0.083479 -0.249232 -0.135870
2.90409 6.32885 6.25645 -0.002326 0.025461 -0.265888
3.25374 2.40946 5.74046 -0.100965 0.047429 0.060756
5.90718 3.44087 4.31824 0.007833 0.054749 0.043113
2.51090 5.11265 7.30131 -0.044370 0.133643 0.084179
5.64476 6.55007 3.74206 -0.221493 0.055415 0.051475
3.41370 1.14999 6.52392 -0.021326 0.092647 -0.041911
2.07904 2.34704 4.81356 0.043950 0.002229 0.107696
6.53534 2.67833 3.21487 -0.001028 -0.061070 -0.052329
6.84702 3.60839 5.46625 -0.046794 0.021199 -0.002009
1.03667 4.99869 7.50546 0.016112 0.008387 -0.064682
3.21235 5.49141 8.55470 -0.018941 -0.060545 -0.013331
4.27591 7.16848 3.70966 0.142081 -0.051573 -0.017140
6.38545 6.97066 2.51571 0.024772 -0.011382 0.046412
6.35830 6.99499 4.97565 0.032147 0.021725 -0.050361
2.62688 6.30723 5.32189 0.000359 -0.013410 0.271830
-----------------------------------------------------------------------------------
total drift: 0.008123 0.001402 0.000149
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4011306758 eV
energy without entropy= -90.4266539577 energy(sigma->0) = -90.40963844
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.234 2.981 0.004 4.219
2 1.233 2.977 0.005 4.215
3 1.233 2.979 0.004 4.217
4 1.244 2.946 0.010 4.200
5 0.669 0.952 0.309 1.930
6 0.669 0.958 0.310 1.937
7 0.674 0.960 0.304 1.937
8 0.687 0.973 0.203 1.862
9 0.151 0.001 0.000 0.152
10 0.151 0.001 0.000 0.152
11 0.153 0.001 0.000 0.154
12 0.152 0.001 0.000 0.152
13 0.152 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 0.150 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.152 0.006 0.000 0.158
--------------------------------------------------
tot 9.16 15.74 1.15 26.04
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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): 159.345
User time (sec): 158.557
System time (sec): 0.788
Elapsed time (sec): 159.549
Maximum memory used (kb): 894936.
Average memory used (kb): N/A
Minor page faults: 147611
Major page faults: 0
Voluntary context switches: 2357