iterations/neb0_image02_iter86_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 00:29:18
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 0.468 0.237 0.478- 5 1.64 6 1.64
2 0.540 0.476 0.375- 6 1.64 8 1.65
3 0.331 0.375 0.664- 5 1.64 7 1.64
4 0.280 0.634 0.599- 18 0.97 7 1.65
5 0.330 0.243 0.566- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.594 0.332 0.431- 11 1.49 12 1.49 2 1.64 1 1.64
7 0.265 0.517 0.715- 13 1.48 14 1.49 3 1.64 4 1.65
8 0.531 0.640 0.379- 15 1.48 16 1.49 17 1.50 2 1.65
9 0.324 0.121 0.651- 5 1.49
10 0.214 0.250 0.473- 5 1.49
11 0.665 0.261 0.322- 6 1.49
12 0.683 0.354 0.549- 6 1.49
13 0.120 0.496 0.737- 7 1.48
14 0.338 0.559 0.838- 7 1.49
15 0.390 0.681 0.356- 8 1.48
16 0.618 0.697 0.272- 8 1.49
17 0.578 0.691 0.512- 8 1.50
18 0.340 0.709 0.615- 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)
0.468146900 0.237213340 0.477760470
0.540419700 0.475552920 0.374844500
0.330589760 0.374976740 0.664148700
0.279681970 0.634187690 0.599418120
0.329577270 0.243329600 0.565874350
0.594390760 0.331878390 0.431464190
0.265362020 0.517236840 0.714774720
0.531021450 0.640019310 0.378663450
0.324310310 0.121233590 0.650812640
0.213541010 0.249681790 0.472508560
0.665325320 0.260577530 0.322006500
0.683008750 0.354120080 0.549303100
0.120241720 0.495825750 0.737182410
0.338460160 0.558683880 0.837517180
0.390479090 0.681043870 0.355923120
0.618190550 0.697209560 0.271952510
0.577523670 0.690984340 0.511868060
0.339815700 0.708762760 0.615035420
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)
0.46814690 0.23721334 0.47776047
0.54041970 0.47555292 0.37484450
0.33058976 0.37497674 0.66414870
0.27968197 0.63418769 0.59941812
0.32957727 0.24332960 0.56587435
0.59439076 0.33187839 0.43146419
0.26536202 0.51723684 0.71477472
0.53102145 0.64001931 0.37866345
0.32431031 0.12123359 0.65081264
0.21354101 0.24968179 0.47250856
0.66532532 0.26057753 0.32200650
0.68300875 0.35412008 0.54930310
0.12024172 0.49582575 0.73718241
0.33846016 0.55868388 0.83751718
0.39047909 0.68104387 0.35592312
0.61819055 0.69720956 0.27195251
0.57752367 0.69098434 0.51186806
0.33981570 0.70876276 0.61503542
position of ions in cartesian coordinates (Angst):
4.68146900 2.37213340 4.77760470
5.40419700 4.75552920 3.74844500
3.30589760 3.74976740 6.64148700
2.79681970 6.34187690 5.99418120
3.29577270 2.43329600 5.65874350
5.94390760 3.31878390 4.31464190
2.65362020 5.17236840 7.14774720
5.31021450 6.40019310 3.78663450
3.24310310 1.21233590 6.50812640
2.13541010 2.49681790 4.72508560
6.65325320 2.60577530 3.22006500
6.83008750 3.54120080 5.49303100
1.20241720 4.95825750 7.37182410
3.38460160 5.58683880 8.37517180
3.90479090 6.81043870 3.55923120
6.18190550 6.97209560 2.71952510
5.77523670 6.90984340 5.11868060
3.39815700 7.08762760 6.15035420
--------------------------------------------------------------------------------------------------------
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 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1340
Maximum index for augmentation-charges 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) : 0.3680692E+03 (-0.1429594E+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 = 907.59797373
-Hartree energ DENC = -2701.79020397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91621668
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00339144
eigenvalues EBANDS = -270.37619915
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 368.06921385 eV
energy without entropy = 368.07260529 energy(sigma->0) = 368.07034433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 834
total energy-change (2. order) :-0.3633784E+03 (-0.3486372E+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 = 907.59797373
-Hartree energ DENC = -2701.79020397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91621668
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00494076
eigenvalues EBANDS = -633.76289658
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.69084861 eV
energy without entropy = 4.68590785 energy(sigma->0) = 4.68920169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1002950E+03 (-0.9996292E+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 = 907.59797373
-Hartree energ DENC = -2701.79020397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91621668
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01789706
eigenvalues EBANDS = -734.07087679
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.60417529 eV
energy without entropy = -95.62207235 energy(sigma->0) = -95.61014097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4575525E+01 (-0.4564730E+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 = 907.59797373
-Hartree energ DENC = -2701.79020397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91621668
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02418508
eigenvalues EBANDS = -738.65268956
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.17970004 eV
energy without entropy = -100.20388512 energy(sigma->0) = -100.18776173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8972842E-01 (-0.8968516E-01)
number of electron 49.9999992 magnetization
augmentation part 2.6720172 magnetization
Broyden mixing:
rms(total) = 0.22232E+01 rms(broyden)= 0.22222E+01
rms(prec ) = 0.27335E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 907.59797373
-Hartree energ DENC = -2701.79020397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91621668
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02374614
eigenvalues EBANDS = -738.74197903
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.26942846 eV
energy without entropy = -100.29317460 energy(sigma->0) = -100.27734384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8607073E+01 (-0.3094114E+01)
number of electron 49.9999997 magnetization
augmentation part 2.1111588 magnetization
Broyden mixing:
rms(total) = 0.11698E+01 rms(broyden)= 0.11695E+01
rms(prec ) = 0.13040E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1695
1.1695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 907.59797373
-Hartree energ DENC = -2804.83216087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.65746440
PAW double counting = 3106.53641246 -3044.95104634
entropy T*S EENTRO = 0.01998344
eigenvalues EBANDS = -632.32613357
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.66235555 eV
energy without entropy = -91.68233899 energy(sigma->0) = -91.66901670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8247908E+00 (-0.1827027E+00)
number of electron 49.9999996 magnetization
augmentation part 2.0233306 magnetization
Broyden mixing:
rms(total) = 0.48344E+00 rms(broyden)= 0.48337E+00
rms(prec ) = 0.59111E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2611
1.1401 1.3820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 907.59797373
-Hartree energ DENC = -2831.26375089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.75084307
PAW double counting = 4738.02139765 -4676.55317602
entropy T*S EENTRO = 0.01875090
eigenvalues EBANDS = -607.04475442
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.83756478 eV
energy without entropy = -90.85631568 energy(sigma->0) = -90.84381508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3877248E+00 (-0.5607819E-01)
number of electron 49.9999996 magnetization
augmentation part 2.0464664 magnetization
Broyden mixing:
rms(total) = 0.16862E+00 rms(broyden)= 0.16861E+00
rms(prec ) = 0.23105E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4686
2.2033 1.1012 1.1012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 907.59797373
-Hartree energ DENC = -2846.38583761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.98596017
PAW double counting = 5447.87248492 -5386.40702622
entropy T*S EENTRO = 0.01794527
eigenvalues EBANDS = -592.76649141
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44983996 eV
energy without entropy = -90.46778523 energy(sigma->0) = -90.45582171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.9009920E-01 (-0.1391444E-01)
number of electron 49.9999995 magnetization
augmentation part 2.0499818 magnetization
Broyden mixing:
rms(total) = 0.43354E-01 rms(broyden)= 0.43331E-01
rms(prec ) = 0.87341E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5141
2.3700 1.1084 1.1084 1.4696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 907.59797373
-Hartree energ DENC = -2862.67911759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.02440838
PAW double counting = 5756.64586805 -5695.23661855
entropy T*S EENTRO = 0.01773533
eigenvalues EBANDS = -577.36514130
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35974076 eV
energy without entropy = -90.37747609 energy(sigma->0) = -90.36565254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.6432725E-02 (-0.4806847E-02)
number of electron 49.9999996 magnetization
augmentation part 2.0389608 magnetization
Broyden mixing:
rms(total) = 0.32410E-01 rms(broyden)= 0.32396E-01
rms(prec ) = 0.55355E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5430
2.2864 2.2864 0.9078 1.1171 1.1171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 907.59797373
-Hartree energ DENC = -2871.67237670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39754831
PAW double counting = 5791.23315046 -5729.83823000
entropy T*S EENTRO = 0.01721561
eigenvalues EBANDS = -568.72374064
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35330804 eV
energy without entropy = -90.37052365 energy(sigma->0) = -90.35904657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3651809E-02 (-0.7347884E-03)
number of electron 49.9999996 magnetization
augmentation part 2.0411804 magnetization
Broyden mixing:
rms(total) = 0.14709E-01 rms(broyden)= 0.14707E-01
rms(prec ) = 0.33470E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5513
2.6939 1.9436 1.0360 1.1686 1.2327 1.2327
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 907.59797373
-Hartree energ DENC = -2872.83999403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35257681
PAW double counting = 5738.84944200 -5677.42154215
entropy T*S EENTRO = 0.01713823
eigenvalues EBANDS = -567.54770563
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35695985 eV
energy without entropy = -90.37409808 energy(sigma->0) = -90.36267259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 610
total energy-change (2. order) :-0.3416542E-02 (-0.7341947E-03)
number of electron 49.9999995 magnetization
augmentation part 2.0455159 magnetization
Broyden mixing:
rms(total) = 0.13226E-01 rms(broyden)= 0.13216E-01
rms(prec ) = 0.23641E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5284
2.6873 2.5949 0.9530 1.1386 1.1386 1.0931 1.0931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 907.59797373
-Hartree energ DENC = -2875.31171608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42248936
PAW double counting = 5736.47455747 -5675.03300107
entropy T*S EENTRO = 0.01719172
eigenvalues EBANDS = -565.16302272
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36037639 eV
energy without entropy = -90.37756811 energy(sigma->0) = -90.36610696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.2692934E-02 (-0.1495711E-03)
number of electron 49.9999995 magnetization
augmentation part 2.0445488 magnetization
Broyden mixing:
rms(total) = 0.79552E-02 rms(broyden)= 0.79540E-02
rms(prec ) = 0.15253E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6678
3.4128 2.4994 2.1551 0.9339 1.0930 1.0930 1.0778 1.0778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 907.59797373
-Hartree energ DENC = -2876.12164265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40381484
PAW double counting = 5716.55388672 -5655.10861384
entropy T*S EENTRO = 0.01701620
eigenvalues EBANDS = -564.34065552
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36306932 eV
energy without entropy = -90.38008552 energy(sigma->0) = -90.36874139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.3107653E-02 (-0.1397073E-03)
number of electron 49.9999995 magnetization
augmentation part 2.0430865 magnetization
Broyden mixing:
rms(total) = 0.56931E-02 rms(broyden)= 0.56901E-02
rms(prec ) = 0.92252E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7183
4.3913 2.4298 2.4298 1.1407 1.1407 1.0541 0.8825 0.9979 0.9979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 907.59797373
-Hartree energ DENC = -2877.66563158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44362347
PAW double counting = 5729.01444564 -5667.56991529
entropy T*S EENTRO = 0.01687972
eigenvalues EBANDS = -562.83870387
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36617698 eV
energy without entropy = -90.38305670 energy(sigma->0) = -90.37180355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.2338662E-02 (-0.3934442E-04)
number of electron 49.9999995 magnetization
augmentation part 2.0421253 magnetization
Broyden mixing:
rms(total) = 0.43485E-02 rms(broyden)= 0.43473E-02
rms(prec ) = 0.64751E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7822
5.2288 2.6836 2.2850 1.4771 1.0650 1.0650 1.0865 1.0865 0.9221 0.9221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 907.59797373
-Hartree energ DENC = -2878.18405384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45616129
PAW double counting = 5733.48415381 -5672.04266736
entropy T*S EENTRO = 0.01688980
eigenvalues EBANDS = -562.33212427
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36851564 eV
energy without entropy = -90.38540544 energy(sigma->0) = -90.37414557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1409345E-02 (-0.6335712E-04)
number of electron 49.9999995 magnetization
augmentation part 2.0439025 magnetization
Broyden mixing:
rms(total) = 0.31657E-02 rms(broyden)= 0.31619E-02
rms(prec ) = 0.45094E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8830
5.8999 2.9710 2.6408 1.8275 1.0330 1.0330 1.1511 1.1511 1.1985 0.9209
0.8858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 907.59797373
-Hartree energ DENC = -2878.08697450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43994794
PAW double counting = 5727.11280623 -5665.66717161
entropy T*S EENTRO = 0.01691127
eigenvalues EBANDS = -562.41856924
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36992498 eV
energy without entropy = -90.38683625 energy(sigma->0) = -90.37556207
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 757
total energy-change (2. order) :-0.8947413E-03 (-0.1593183E-04)
number of electron 49.9999995 magnetization
augmentation part 2.0439367 magnetization
Broyden mixing:
rms(total) = 0.19799E-02 rms(broyden)= 0.19795E-02
rms(prec ) = 0.25419E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8554
6.4009 3.0583 2.5085 2.0744 1.0271 1.0271 1.1353 1.1353 1.1165 0.9419
0.9419 0.8973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 907.59797373
-Hartree energ DENC = -2878.16957593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44055611
PAW double counting = 5729.70943529 -5668.26423804
entropy T*S EENTRO = 0.01686290
eigenvalues EBANDS = -562.33698499
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37081972 eV
energy without entropy = -90.38768262 energy(sigma->0) = -90.37644069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1557510E-03 (-0.4488247E-05)
number of electron 49.9999995 magnetization
augmentation part 2.0437171 magnetization
Broyden mixing:
rms(total) = 0.10068E-02 rms(broyden)= 0.10062E-02
rms(prec ) = 0.13779E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9020
6.6871 3.3001 2.4366 2.4366 1.5291 1.0352 1.0352 1.1564 1.1564 1.0791
1.0791 0.8978 0.8978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 907.59797373
-Hartree energ DENC = -2878.14441365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43902974
PAW double counting = 5729.70669650 -5668.26151157
entropy T*S EENTRO = 0.01686202
eigenvalues EBANDS = -562.36076345
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37097547 eV
energy without entropy = -90.38783750 energy(sigma->0) = -90.37659615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 551
total energy-change (2. order) :-0.2034170E-03 (-0.3251488E-05)
number of electron 49.9999995 magnetization
augmentation part 2.0434428 magnetization
Broyden mixing:
rms(total) = 0.32942E-03 rms(broyden)= 0.32853E-03
rms(prec ) = 0.52197E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9399
7.3604 4.0696 2.6467 2.2903 1.7011 1.0217 1.0217 1.1099 1.1099 1.0710
1.0710 0.9603 0.8627 0.8627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 907.59797373
-Hartree energ DENC = -2878.14385803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43927072
PAW double counting = 5730.91736950 -5669.47240619
entropy T*S EENTRO = 0.01685095
eigenvalues EBANDS = -562.36153078
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37117889 eV
energy without entropy = -90.38802985 energy(sigma->0) = -90.37679588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.4364789E-04 (-0.3756626E-06)
number of electron 49.9999995 magnetization
augmentation part 2.0433835 magnetization
Broyden mixing:
rms(total) = 0.42246E-03 rms(broyden)= 0.42237E-03
rms(prec ) = 0.55227E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9508
7.5144 4.1057 2.6254 2.1287 2.1287 1.2145 1.2145 1.0678 1.0678 1.1933
1.1933 0.9637 0.9637 0.9705 0.9093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 907.59797373
-Hartree energ DENC = -2878.14385748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43943929
PAW double counting = 5731.18035969 -5669.73553346
entropy T*S EENTRO = 0.01685082
eigenvalues EBANDS = -562.36160632
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37122254 eV
energy without entropy = -90.38807336 energy(sigma->0) = -90.37683948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 423
total energy-change (2. order) :-0.4577528E-04 (-0.6164660E-06)
number of electron 49.9999995 magnetization
augmentation part 2.0433419 magnetization
Broyden mixing:
rms(total) = 0.38304E-03 rms(broyden)= 0.38293E-03
rms(prec ) = 0.48749E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9928
7.7707 4.5787 2.7116 2.7116 2.1541 1.6942 1.0421 1.0421 1.1486 1.1486
1.1037 1.1037 0.9435 0.9435 0.8941 0.8941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 907.59797373
-Hartree energ DENC = -2878.14339533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43974182
PAW double counting = 5730.64409439 -5669.19942661
entropy T*S EENTRO = 0.01685571
eigenvalues EBANDS = -562.36226323
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37126831 eV
energy without entropy = -90.38812403 energy(sigma->0) = -90.37688689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.1474198E-04 (-0.3702292E-06)
number of electron 49.9999995 magnetization
augmentation part 2.0434133 magnetization
Broyden mixing:
rms(total) = 0.27847E-03 rms(broyden)= 0.27839E-03
rms(prec ) = 0.34734E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9478
7.7863 4.6638 2.8001 2.8001 2.1747 1.8184 1.0764 1.0764 1.0736 1.0736
1.0951 1.0951 0.9899 0.9899 0.8967 0.8967 0.8054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 907.59797373
-Hartree energ DENC = -2878.12487660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43874511
PAW double counting = 5730.07850421 -5668.63362807
entropy T*S EENTRO = 0.01685590
eigenvalues EBANDS = -562.38000854
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37128306 eV
energy without entropy = -90.38813896 energy(sigma->0) = -90.37690169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.1731478E-05 (-0.2486007E-06)
number of electron 49.9999995 magnetization
augmentation part 2.0434133 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 907.59797373
-Hartree energ DENC = -2878.12230322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43856496
PAW double counting = 5730.00774608 -5668.56281945
entropy T*S EENTRO = 0.01685463
eigenvalues EBANDS = -562.38245272
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37128479 eV
energy without entropy = -90.38813942 energy(sigma->0) = -90.37690300
--------------------------------------------------------------------------------------------------------
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 -79.6307 2 -79.6428 3 -79.6645 4 -79.6855 5 -93.1157
6 -93.0578 7 -93.0085 8 -92.7161 9 -39.6701 10 -39.6328
11 -39.6097 12 -39.5752 13 -39.5928 14 -39.6852 15 -39.6378
16 -39.6306 17 -39.7320 18 -44.0341
E-fermi : -5.7402 XC(G=0): -2.6471 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2422 2.00000
2 -24.0091 2.00000
3 -23.6436 2.00000
4 -23.3139 2.00000
5 -14.0425 2.00000
6 -13.4242 2.00000
7 -12.5809 2.00000
8 -11.5479 2.00000
9 -10.4982 2.00000
10 -9.8527 2.00000
11 -9.4316 2.00000
12 -9.3411 2.00000
13 -8.9365 2.00000
14 -8.5914 2.00000
15 -8.4971 2.00000
16 -8.2007 2.00000
17 -7.8310 2.00000
18 -7.5866 2.00000
19 -7.1037 2.00000
20 -6.9008 2.00000
21 -6.8162 2.00000
22 -6.4374 2.00001
23 -6.3141 2.00038
24 -6.1354 2.01728
25 -5.9014 1.98307
26 -0.0153 0.00000
27 0.0768 0.00000
28 0.5914 0.00000
29 0.6394 0.00000
30 0.7110 0.00000
31 1.1798 0.00000
32 1.3736 0.00000
33 1.5396 0.00000
34 1.5854 0.00000
35 1.7784 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2428 2.00000
2 -24.0096 2.00000
3 -23.6440 2.00000
4 -23.3145 2.00000
5 -14.0427 2.00000
6 -13.4244 2.00000
7 -12.5814 2.00000
8 -11.5484 2.00000
9 -10.4977 2.00000
10 -9.8530 2.00000
11 -9.4333 2.00000
12 -9.3421 2.00000
13 -8.9364 2.00000
14 -8.5918 2.00000
15 -8.4967 2.00000
16 -8.2009 2.00000
17 -7.8320 2.00000
18 -7.5870 2.00000
19 -7.1061 2.00000
20 -6.9021 2.00000
21 -6.8175 2.00000
22 -6.4388 2.00001
23 -6.3157 2.00036
24 -6.1307 2.01858
25 -5.9058 1.99378
26 0.0481 0.00000
27 0.1607 0.00000
28 0.5295 0.00000
29 0.6976 0.00000
30 0.7493 0.00000
31 0.9556 0.00000
32 1.3105 0.00000
33 1.4654 0.00000
34 1.6477 0.00000
35 1.7621 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2428 2.00000
2 -24.0096 2.00000
3 -23.6440 2.00000
4 -23.3145 2.00000
5 -14.0421 2.00000
6 -13.4242 2.00000
7 -12.5835 2.00000
8 -11.5487 2.00000
9 -10.4949 2.00000
10 -9.8523 2.00000
11 -9.4313 2.00000
12 -9.3460 2.00000
13 -8.9360 2.00000
14 -8.5914 2.00000
15 -8.5011 2.00000
16 -8.2023 2.00000
17 -7.8334 2.00000
18 -7.5860 2.00000
19 -7.1044 2.00000
20 -6.8995 2.00000
21 -6.8131 2.00000
22 -6.4433 2.00001
23 -6.3129 2.00039
24 -6.1356 2.01723
25 -5.8959 1.96869
26 -0.0230 0.00000
27 0.1153 0.00000
28 0.5106 0.00000
29 0.6469 0.00000
30 0.9855 0.00000
31 1.0035 0.00000
32 1.1090 0.00000
33 1.5464 0.00000
34 1.6034 0.00000
35 1.6662 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2428 2.00000
2 -24.0096 2.00000
3 -23.6439 2.00000
4 -23.3144 2.00000
5 -14.0428 2.00000
6 -13.4243 2.00000
7 -12.5815 2.00000
8 -11.5486 2.00000
9 -10.4981 2.00000
10 -9.8535 2.00000
11 -9.4330 2.00000
12 -9.3410 2.00000
13 -8.9365 2.00000
14 -8.5913 2.00000
15 -8.4975 2.00000
16 -8.2011 2.00000
17 -7.8322 2.00000
18 -7.5875 2.00000
19 -7.1062 2.00000
20 -6.8987 2.00000
21 -6.8172 2.00000
22 -6.4390 2.00001
23 -6.3150 2.00037
24 -6.1360 2.01711
25 -5.9027 1.98630
26 0.0568 0.00000
27 0.1498 0.00000
28 0.5062 0.00000
29 0.6900 0.00000
30 0.7167 0.00000
31 1.0621 0.00000
32 1.2514 0.00000
33 1.4838 0.00000
34 1.6373 0.00000
35 1.6937 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2427 2.00000
2 -24.0097 2.00000
3 -23.6440 2.00000
4 -23.3144 2.00000
5 -14.0421 2.00000
6 -13.4242 2.00000
7 -12.5835 2.00000
8 -11.5485 2.00000
9 -10.4940 2.00000
10 -9.8522 2.00000
11 -9.4325 2.00000
12 -9.3466 2.00000
13 -8.9354 2.00000
14 -8.5913 2.00000
15 -8.5004 2.00000
16 -8.2018 2.00000
17 -7.8339 2.00000
18 -7.5856 2.00000
19 -7.1056 2.00000
20 -6.9005 2.00000
21 -6.8134 2.00000
22 -6.4438 2.00001
23 -6.3139 2.00038
24 -6.1299 2.01882
25 -5.8999 1.97919
26 0.0145 0.00000
27 0.1847 0.00000
28 0.5812 0.00000
29 0.6677 0.00000
30 0.8358 0.00000
31 1.0733 0.00000
32 1.1871 0.00000
33 1.3306 0.00000
34 1.5187 0.00000
35 1.6241 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2426 2.00000
2 -24.0096 2.00000
3 -23.6439 2.00000
4 -23.3146 2.00000
5 -14.0421 2.00000
6 -13.4240 2.00000
7 -12.5836 2.00000
8 -11.5489 2.00000
9 -10.4944 2.00000
10 -9.8528 2.00000
11 -9.4322 2.00000
12 -9.3455 2.00000
13 -8.9354 2.00000
14 -8.5907 2.00000
15 -8.5011 2.00000
16 -8.2021 2.00000
17 -7.8339 2.00000
18 -7.5861 2.00000
19 -7.1058 2.00000
20 -6.8970 2.00000
21 -6.8131 2.00000
22 -6.4442 2.00001
23 -6.3134 2.00039
24 -6.1354 2.01728
25 -5.8961 1.96921
26 0.0413 0.00000
27 0.1659 0.00000
28 0.4899 0.00000
29 0.6954 0.00000
30 0.8298 0.00000
31 1.0383 0.00000
32 1.1968 0.00000
33 1.4243 0.00000
34 1.5268 0.00000
35 1.6875 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2428 2.00000
2 -24.0096 2.00000
3 -23.6439 2.00000
4 -23.3145 2.00000
5 -14.0427 2.00000
6 -13.4243 2.00000
7 -12.5816 2.00000
8 -11.5485 2.00000
9 -10.4972 2.00000
10 -9.8533 2.00000
11 -9.4341 2.00000
12 -9.3415 2.00000
13 -8.9360 2.00000
14 -8.5912 2.00000
15 -8.4966 2.00000
16 -8.2007 2.00000
17 -7.8327 2.00000
18 -7.5873 2.00000
19 -7.1078 2.00000
20 -6.8995 2.00000
21 -6.8175 2.00000
22 -6.4397 2.00001
23 -6.3159 2.00036
24 -6.1305 2.01866
25 -5.9062 1.99465
26 0.0724 0.00000
27 0.2398 0.00000
28 0.5876 0.00000
29 0.6526 0.00000
30 0.8386 0.00000
31 0.9701 0.00000
32 1.2261 0.00000
33 1.3397 0.00000
34 1.4845 0.00000
35 1.6708 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2424 2.00000
2 -24.0091 2.00000
3 -23.6435 2.00000
4 -23.3141 2.00000
5 -14.0419 2.00000
6 -13.4238 2.00000
7 -12.5833 2.00000
8 -11.5483 2.00000
9 -10.4933 2.00000
10 -9.8524 2.00000
11 -9.4331 2.00000
12 -9.3457 2.00000
13 -8.9345 2.00000
14 -8.5902 2.00000
15 -8.4998 2.00000
16 -8.2013 2.00000
17 -7.8341 2.00000
18 -7.5852 2.00000
19 -7.1069 2.00000
20 -6.8976 2.00000
21 -6.8126 2.00000
22 -6.4445 2.00001
23 -6.3136 2.00039
24 -6.1293 2.01899
25 -5.8994 1.97806
26 0.0654 0.00000
27 0.2272 0.00000
28 0.5786 0.00000
29 0.6128 0.00000
30 0.9369 0.00000
31 1.1268 0.00000
32 1.1834 0.00000
33 1.3315 0.00000
34 1.4973 0.00000
35 1.6371 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
13.669 -16.748 -0.047 -0.020 0.006 0.059 0.025 -0.008
-16.748 20.550 0.060 0.026 -0.008 -0.076 -0.032 0.010
-0.047 0.060 -10.241 0.013 -0.037 12.650 -0.017 0.050
-0.020 0.026 0.013 -10.241 0.062 -0.017 12.650 -0.083
0.006 -0.008 -0.037 0.062 -10.329 0.050 -0.083 12.767
0.059 -0.076 12.650 -0.017 0.050 -15.543 0.023 -0.067
0.025 -0.032 -0.017 12.650 -0.083 0.023 -15.543 0.111
-0.008 0.010 0.050 -0.083 12.767 -0.067 0.111 -15.701
total augmentation occupancy for first ion, spin component: 1
3.008 0.571 0.165 0.069 -0.021 0.067 0.028 -0.009
0.571 0.140 0.153 0.065 -0.020 0.031 0.013 -0.004
0.165 0.153 2.275 -0.026 0.074 0.285 -0.018 0.051
0.069 0.065 -0.026 2.288 -0.121 -0.018 0.287 -0.085
-0.021 -0.020 0.074 -0.121 2.449 0.051 -0.085 0.406
0.067 0.031 0.285 -0.018 0.051 0.040 -0.005 0.015
0.028 0.013 -0.018 0.287 -0.085 -0.005 0.042 -0.024
-0.009 -0.004 0.051 -0.085 0.406 0.015 -0.024 0.075
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -31.69396 1068.16417 -128.87435 -49.77080 -51.96928 -589.92170
Hartree 729.88803 1460.45789 687.79766 -58.33429 -34.97104 -434.93260
E(xc) -204.35004 -203.40214 -204.46649 0.11209 0.01223 -0.26076
Local -1283.51547 -3073.35186 -1154.71321 117.47054 87.76912 1016.67026
n-local 17.21455 16.51037 15.76642 0.39367 -0.57537 -0.25631
augment 7.52997 6.02100 8.23739 -0.68398 -0.01163 0.23755
Kinetic 754.66445 714.96838 766.04137 -9.09466 -0.55710 8.14974
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7294015 -3.0991324 -2.6781545 0.0925624 -0.3030733 -0.3138186
in kB -4.3729852 -4.9653597 -4.2908784 0.1483014 -0.4855771 -0.5027931
external PRESSURE = -4.5430744 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
-----------------------------------------------------------------------------------------------
-.378E+02 0.189E+03 0.601E+02 0.404E+02 -.208E+03 -.683E+02 -.259E+01 0.193E+02 0.820E+01 -.979E-04 -.148E-03 0.339E-03
-.483E+02 -.425E+02 0.135E+03 0.393E+02 0.384E+02 -.147E+03 0.900E+01 0.405E+01 0.123E+02 0.648E-03 0.430E-03 0.345E-03
0.190E+02 0.535E+02 -.141E+03 -.615E+01 -.554E+02 0.151E+03 -.128E+02 0.192E+01 -.969E+01 -.481E-03 -.315E-03 -.620E-05
0.103E+03 -.142E+03 0.433E+02 -.126E+03 0.135E+03 -.724E+02 0.226E+02 0.755E+01 0.291E+02 -.479E-03 0.401E-03 -.232E-04
0.115E+03 0.135E+03 -.646E+01 -.117E+03 -.138E+03 0.611E+01 0.267E+01 0.221E+01 0.351E+00 -.658E-03 -.646E-03 0.953E-04
-.165E+03 0.619E+02 0.266E+02 0.169E+03 -.627E+02 -.261E+02 -.358E+01 0.707E+00 -.477E+00 0.958E-03 -.745E-03 0.312E-03
0.848E+02 -.375E+02 -.148E+03 -.865E+02 0.392E+02 0.151E+03 0.166E+01 -.193E+01 -.280E+01 -.351E-03 0.901E-03 -.922E-04
-.324E+02 -.144E+03 0.475E+02 0.319E+02 0.148E+03 -.477E+02 0.645E+00 -.366E+01 0.220E+00 -.625E-04 0.132E-02 0.801E-04
0.107E+02 0.424E+02 -.265E+02 -.108E+02 -.450E+02 0.283E+02 0.111E+00 0.259E+01 -.182E+01 -.615E-04 -.543E-04 -.598E-05
0.446E+02 0.141E+02 0.277E+02 -.470E+02 -.140E+02 -.297E+02 0.244E+01 -.130E+00 0.199E+01 -.245E-04 -.550E-04 0.697E-04
-.332E+02 0.256E+02 0.347E+02 0.347E+02 -.272E+02 -.370E+02 -.152E+01 0.153E+01 0.236E+01 0.666E-04 -.682E-04 0.329E-05
-.433E+02 0.171E+01 -.304E+02 0.451E+02 -.122E+01 0.329E+02 -.186E+01 -.453E+00 -.249E+01 0.756E-04 -.328E-04 0.245E-04
0.486E+02 0.101E+01 -.204E+02 -.518E+02 -.146E+01 0.209E+02 0.313E+01 0.447E+00 -.477E+00 -.182E-04 0.263E-04 0.112E-04
-.118E+02 -.158E+02 -.468E+02 0.133E+02 0.166E+02 0.495E+02 -.155E+01 -.863E+00 -.262E+01 -.259E-04 0.581E-04 0.354E-04
0.281E+02 -.260E+02 0.239E+02 -.312E+02 0.269E+02 -.244E+02 0.306E+01 -.849E+00 0.461E+00 0.511E-04 0.777E-04 0.337E-04
-.248E+02 -.250E+02 0.307E+02 0.266E+02 0.262E+02 -.329E+02 -.181E+01 -.120E+01 0.223E+01 -.268E-04 0.703E-04 0.242E-04
-.248E+02 -.286E+02 -.245E+02 0.257E+02 0.296E+02 0.271E+02 -.977E+00 -.102E+01 -.266E+01 -.321E-04 0.635E-04 -.354E-04
-.458E+02 -.868E+02 -.181E+02 0.508E+02 0.932E+02 0.192E+02 -.506E+01 -.649E+01 -.112E+01 -.309E-03 -.282E-03 -.623E-04
-----------------------------------------------------------------------------------------------
-.136E+02 -.238E+02 -.330E+02 0.213E-13 -.853E-13 -.639E-13 0.136E+02 0.237E+02 0.330E+02 -.829E-03 0.100E-02 0.115E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68147 2.37213 4.77760 -0.027989 0.005038 0.002391
5.40420 4.75553 3.74845 0.022724 0.046404 -0.048731
3.30590 3.74977 6.64149 0.005036 0.006246 -0.003825
2.79682 6.34188 5.99418 -0.027312 0.157524 -0.040057
3.29577 2.43330 5.65874 -0.005192 0.036525 0.006883
5.94391 3.31878 4.31464 0.031380 -0.034426 0.031760
2.65362 5.17237 7.14775 -0.014474 -0.160387 0.070079
5.31021 6.40019 3.78663 0.094797 -0.050928 -0.008876
3.24310 1.21234 6.50813 0.010453 0.006116 -0.012473
2.13541 2.49682 4.72509 0.005983 0.006677 0.018681
6.65325 2.60578 3.22007 -0.029552 0.003519 0.009641
6.83009 3.54120 5.49303 0.019166 0.038682 -0.010360
1.20242 4.95826 7.37182 -0.044154 -0.007238 0.033015
3.38460 5.58684 8.37517 -0.004358 -0.012330 0.055016
3.90479 6.81044 3.55923 -0.054804 0.055417 -0.072817
6.18191 6.97210 2.71953 0.033737 -0.012473 0.010444
5.77524 6.90984 5.11868 -0.018658 0.007490 -0.037885
3.39816 7.08763 6.15035 0.003217 -0.091854 -0.002885
-----------------------------------------------------------------------------------
total drift: 0.000393 -0.016108 -0.004407
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3712847883 eV
energy without entropy= -90.3881394207 energy(sigma->0) = -90.37690300
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.971 0.005 4.214
2 1.232 2.980 0.005 4.216
3 1.234 2.977 0.005 4.216
4 1.244 2.950 0.010 4.205
5 0.671 0.956 0.306 1.933
6 0.671 0.958 0.309 1.938
7 0.674 0.964 0.303 1.941
8 0.687 0.978 0.204 1.869
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.152 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 0.151 0.001 0.000 0.152
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.75 1.15 26.06
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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): 159.171
User time (sec): 158.315
System time (sec): 0.856
Elapsed time (sec): 159.267
Maximum memory used (kb): 893556.
Average memory used (kb): N/A
Minor page faults: 148236
Major page faults: 0
Voluntary context switches: 3329