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 2024.08.23 00:20:58
running on 2 total cores
distrk: each k-point on 2 cores, 1 groups
distr: one band on NCORE= 1 cores, 2 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 = 95
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 = 1.11 0.73 0.77 0.32
NPAR = 2
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
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 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 C 08Apr2002
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 = 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 = 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 = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-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 Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 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 0.358 0.474 0.474- 2 1.68 3 1.68 7 1.87 5 1.92
2 0.428 0.515 0.520- 1 1.68
3 0.340 0.370 0.505- 6 1.42 1 1.68
4 0.527 0.490 0.490- 8 1.08 20 1.12 9 1.15
5 0.281 0.543 0.502- 12 1.10 13 1.10 11 1.11 1 1.92
6 0.369 0.324 0.578- 14 1.10 15 1.10 16 1.11 3 1.42
7 0.368 0.467 0.350- 18 1.10 17 1.10 19 1.10 1 1.87
8 0.549 0.436 0.529- 4 1.08
9 0.541 0.486 0.415- 4 1.15
10 0.703 0.531 0.456-
11 0.235 0.513 0.472- 5 1.11
12 0.272 0.547 0.575- 5 1.10
13 0.286 0.611 0.475- 5 1.10
14 0.377 0.254 0.559- 6 1.10
15 0.417 0.353 0.598- 6 1.10
16 0.334 0.325 0.636- 6 1.11
17 0.375 0.534 0.322- 7 1.10
18 0.413 0.428 0.336- 7 1.10
19 0.325 0.435 0.318- 7 1.10
20 0.524 0.559 0.518- 4 1.12
LATTYP: Found a simple tetragonal cell.
ALAT = 15.0000000000
C/A-ratio = 1.3333333333
Lattice vectors:
A1 = ( 0.0000000000, 15.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 15.0000000000)
A3 = ( 20.0000000000, 0.0000000000, 0.0000000000)
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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained 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 : 4500.0000
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
position of ions in fractional coordinates (direct lattice)
0.358343390 0.474211240 0.473665190
0.428276970 0.515044620 0.520390790
0.339668520 0.369659480 0.505197290
0.527440850 0.489835630 0.489884550
0.280521590 0.543137060 0.501939170
0.368514440 0.323515710 0.578354850
0.368243580 0.467287550 0.350065700
0.548511470 0.436371040 0.528629220
0.540695570 0.485898640 0.415485410
0.703266840 0.531113010 0.455710700
0.235411840 0.512745350 0.471731540
0.272208020 0.547449650 0.574511040
0.285806430 0.611379650 0.475233740
0.376510200 0.253521450 0.558811840
0.416722250 0.353282030 0.598470480
0.334499300 0.324697420 0.636414620
0.374557740 0.534413810 0.321997850
0.413162890 0.427930730 0.335745550
0.325114890 0.434744850 0.318449030
0.523771470 0.558662920 0.518129760
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
19 19
20 20
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.050000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.066666667 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000
Length of vectors
0.050000000 0.066666667 0.066666667
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 34
number of dos NEDOS = 301 number of ions NIONS = 20
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 627200
max r-space proj IRMAX = 1586 max aug-charges IRDMAX= 4859
dimension x,y,z NGX = 98 NGY = 80 NGZ = 80
dimension x,y,z NGXF= 196 NGYF= 160 NGZF= 160
support grid NGXF= 196 NGYF= 160 NGZF= 160
ions per type = 1 2 4 13
NGX,Y,Z is equivalent to a cutoff of 8.15, 8.87, 8.87 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.29, 17.73, 17.73 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. 32.61 24.46 24.46*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 95; 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 -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= -0.914E-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 = 28.09 16.00 12.01 1.00
Ionic Valenz
ZVAL = 4.00 6.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.77 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 45.0000 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 = 0.74E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 225.00 1518.37
Fermi-wavevector in a.u.,A,eV,Ry = 0.352702 0.666511 1.692549 0.124399
Thomas-Fermi vector in A = 1.266362
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 11
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 : 4500.00
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.35834339 0.47421124 0.47366519
0.42827697 0.51504462 0.52039079
0.33966852 0.36965948 0.50519729
0.52744085 0.48983563 0.48988455
0.28052159 0.54313706 0.50193917
0.36851444 0.32351571 0.57835485
0.36824358 0.46728755 0.35006570
0.54851147 0.43637104 0.52862922
0.54069557 0.48589864 0.41548541
0.70326684 0.53111301 0.45571070
0.23541184 0.51274535 0.47173154
0.27220802 0.54744965 0.57451104
0.28580643 0.61137965 0.47523374
0.37651020 0.25352145 0.55881184
0.41672225 0.35328203 0.59847048
0.33449930 0.32469742 0.63641462
0.37455774 0.53441381 0.32199785
0.41316289 0.42793073 0.33574555
0.32511489 0.43474485 0.31844903
0.52377147 0.55866292 0.51812976
position of ions in cartesian coordinates (Angst):
7.16686780 7.11316860 7.10497785
8.56553940 7.72566930 7.80586185
6.79337040 5.54489220 7.57795935
10.54881700 7.34753445 7.34826825
5.61043180 8.14705590 7.52908755
7.37028880 4.85273565 8.67532275
7.36487160 7.00931325 5.25098550
10.97022940 6.54556560 7.92943830
10.81391140 7.28847960 6.23228115
14.06533680 7.96669515 6.83566050
4.70823680 7.69118025 7.07597310
5.44416040 8.21174475 8.61766560
5.71612860 9.17069475 7.12850610
7.53020400 3.80282175 8.38217760
8.33444500 5.29923045 8.97705720
6.68998600 4.87046130 9.54621930
7.49115480 8.01620715 4.82996775
8.26325780 6.41896095 5.03618325
6.50229780 6.52117275 4.77673545
10.47542940 8.37994380 7.77194640
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 81909
maximum and minimum number of plane-waves per node : 81909 81909
maximum number of plane-waves: 81909
maximum index in each direction:
IXMAX= 32 IYMAX= 24 IZMAX= 24
IXMIN= -32 IYMIN= -24 IZMIN= -24
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 140 to avoid them
WARNING: aliasing errors must be expected set NGY to 98 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 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 349498. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1816. kBytes
fftplans : 87706. kBytes
grid : 207603. kBytes
one-center: 61. kBytes
wavefun : 22312. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 65 NGY = 49 NGZ = 49
(NGX =196 NGY =160 NGZ =160)
gives a total of 156065 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 45.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1498
Maximum index for augmentation-charges 2260 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.107
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 84
total energy-change (2. order) : 0.3648006E+03 (-0.9183338E+03)
number of electron 45.0000000 magnetization
augmentation part 45.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2441.70605529
-Hartree energ DENC = -3686.34523289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 126.65224178
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.06056612
eigenvalues EBANDS = -248.76360813
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 364.80056270 eV
energy without entropy = 364.86112882 energy(sigma->0) = 364.82075140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.2857423E+03 (-0.2711289E+03)
number of electron 45.0000000 magnetization
augmentation part 45.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2441.70605529
-Hartree energ DENC = -3686.34523289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 126.65224178
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.04655555
eigenvalues EBANDS = -534.51994552
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 79.05823588 eV
energy without entropy = 79.10479143 energy(sigma->0) = 79.07375440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.1635355E+03 (-0.1611849E+03)
number of electron 45.0000000 magnetization
augmentation part 45.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2441.70605529
-Hartree energ DENC = -3686.34523289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 126.65224178
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -698.04561021
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -84.47729221 eV
energy without entropy = -84.42087325 energy(sigma->0) = -84.45848589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.2614546E+02 (-0.2603152E+02)
number of electron 45.0000000 magnetization
augmentation part 45.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2441.70605529
-Hartree energ DENC = -3686.34523289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 126.65224178
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.05631796
eigenvalues EBANDS = -724.19117114
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -110.62275215 eV
energy without entropy = -110.56643419 energy(sigma->0) = -110.60397950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.8148069E+00 (-0.8134054E+00)
number of electron 44.9999987 magnetization
augmentation part 2.1063969 magnetization
Broyden mixing:
rms(total) = 0.19947E+01 rms(broyden)= 0.19935E+01
rms(prec ) = 0.22301E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2441.70605529
-Hartree energ DENC = -3686.34523289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 126.65224178
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.05640951
eigenvalues EBANDS = -725.00588645
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -111.43755900 eV
energy without entropy = -111.38114949 energy(sigma->0) = -111.41875583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) : 0.8998020E+01 (-0.8728472E+01)
number of electron 44.9999978 magnetization
augmentation part 1.5350746 magnetization
Broyden mixing:
rms(total) = 0.14221E+01 rms(broyden)= 0.14205E+01
rms(prec ) = 0.15802E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6939
0.6939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2441.70605529
-Hartree energ DENC = -3803.36194510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 132.43737588
PAW double counting = 2049.56683562 -2039.07840940
entropy T*S EENTRO = -0.05427197
eigenvalues EBANDS = -603.66394554
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.43953851 eV
energy without entropy = -102.38526654 energy(sigma->0) = -102.42144785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) : 0.1862323E+01 (-0.3906176E+01)
number of electron 44.9999985 magnetization
augmentation part 1.7913048 magnetization
Broyden mixing:
rms(total) = 0.81387E+00 rms(broyden)= 0.81217E+00
rms(prec ) = 0.88609E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9120
1.3018 0.5221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2441.70605529
-Hartree energ DENC = -3798.32602806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.11605474
PAW double counting = 2423.68496716 -2413.01754047
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -607.69307217
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.57721577 eV
energy without entropy = -100.52079681 energy(sigma->0) = -100.55840945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) : 0.1266071E+01 (-0.4958934E+00)
number of electron 44.9999983 magnetization
augmentation part 1.6795045 magnetization
Broyden mixing:
rms(total) = 0.41337E+00 rms(broyden)= 0.41276E+00
rms(prec ) = 0.44447E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0145
1.5806 0.9329 0.5299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2441.70605529
-Hartree energ DENC = -3830.76052875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 135.10426034
PAW double counting = 2963.15164001 -2952.64902470
entropy T*S EENTRO = -0.05641895
eigenvalues EBANDS = -575.81589488
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.31114493 eV
energy without entropy = -99.25472598 energy(sigma->0) = -99.29233861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) : 0.3309030E+00 (-0.5680882E-01)
number of electron 44.9999983 magnetization
augmentation part 1.6774673 magnetization
Broyden mixing:
rms(total) = 0.19670E+00 rms(broyden)= 0.19665E+00
rms(prec ) = 0.22329E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2230
2.2414 0.5376 1.1416 0.9714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2441.70605529
-Hartree energ DENC = -3848.64998662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 136.05802537
PAW double counting = 3274.41789024 -3263.88925948
entropy T*S EENTRO = -0.04705251
eigenvalues EBANDS = -558.58468093
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.98024194 eV
energy without entropy = -98.93318943 energy(sigma->0) = -98.96455777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.2098824E+00 (-0.4159265E+00)
number of electron 44.9999989 magnetization
augmentation part 1.5679158 magnetization
Broyden mixing:
rms(total) = 0.64176E+00 rms(broyden)= 0.64064E+00
rms(prec ) = 0.78581E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0028
2.1884 1.3275 0.8442 0.5453 0.1088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2441.70605529
-Hartree energ DENC = -3866.94925813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 136.84136824
PAW double counting = 3495.09109119 -3484.53768111
entropy T*S EENTRO = -0.04693840
eigenvalues EBANDS = -541.30352811
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.19012433 eV
energy without entropy = -99.14318593 energy(sigma->0) = -99.17447819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) : 0.3674260E+00 (-0.4176815E-01)
number of electron 44.9999985 magnetization
augmentation part 1.6333100 magnetization
Broyden mixing:
rms(total) = 0.25499E+00 rms(broyden)= 0.25460E+00
rms(prec ) = 0.31383E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9755
2.2051 1.3692 0.7718 0.7718 0.5382 0.1968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2441.70605529
-Hartree energ DENC = -3864.54471538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 136.80437695
PAW double counting = 3480.67020993 -3470.09650622
entropy T*S EENTRO = -0.07685947
eigenvalues EBANDS = -543.29402610
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.82269828 eV
energy without entropy = -98.74583881 energy(sigma->0) = -98.79707846
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.4839462E-02 (-0.4054512E-01)
number of electron 44.9999982 magnetization
augmentation part 1.6860185 magnetization
Broyden mixing:
rms(total) = 0.10589E+00 rms(broyden)= 0.10384E+00
rms(prec ) = 0.13629E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9924
2.2495 1.3133 1.3133 0.8586 0.5302 0.4725 0.2094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2441.70605529
-Hartree energ DENC = -3865.68387300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 136.86341684
PAW double counting = 3480.65704588 -3470.07231093
entropy T*S EENTRO = -0.03095551
eigenvalues EBANDS = -542.27568302
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.82753774 eV
energy without entropy = -98.79658224 energy(sigma->0) = -98.81721924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.5374260E-02 (-0.1385873E-02)
number of electron 44.9999982 magnetization
augmentation part 1.6829749 magnetization
Broyden mixing:
rms(total) = 0.10035E+00 rms(broyden)= 0.10026E+00
rms(prec ) = 0.12868E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1131
2.3595 2.3595 1.1019 0.8947 0.8947 0.5546 0.5329 0.2074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2441.70605529
-Hartree energ DENC = -3869.48075046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 136.96268415
PAW double counting = 3484.63501179 -3474.04292315
entropy T*S EENTRO = -0.03176314
eigenvalues EBANDS = -538.58999318
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.83291200 eV
energy without entropy = -98.80114886 energy(sigma->0) = -98.82232429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) : 0.1240254E-01 (-0.2617377E-02)
number of electron 44.9999983 magnetization
augmentation part 1.6726232 magnetization
Broyden mixing:
rms(total) = 0.24117E-01 rms(broyden)= 0.23881E-01
rms(prec ) = 0.33302E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1302
2.4041 2.4041 1.2019 1.2019 0.8298 0.8298 0.5462 0.5462 0.2075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2441.70605529
-Hartree energ DENC = -3874.04925902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.04200995
PAW double counting = 3468.11556412 -3457.51437023
entropy T*S EENTRO = -0.05103154
eigenvalues EBANDS = -534.07824475
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.82050946 eV
energy without entropy = -98.76947792 energy(sigma->0) = -98.80349895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.5423405E-02 (-0.6993829E-03)
number of electron 44.9999984 magnetization
augmentation part 1.6610198 magnetization
Broyden mixing:
rms(total) = 0.41856E-01 rms(broyden)= 0.41676E-01
rms(prec ) = 0.53485E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2054
2.8803 2.5827 1.1813 1.1813 0.9979 0.9979 0.9541 0.5480 0.5229 0.2075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2441.70605529
-Hartree energ DENC = -3876.03709357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.07147595
PAW double counting = 3462.77841427 -3452.17704583
entropy T*S EENTRO = -0.06162186
eigenvalues EBANDS = -532.11488382
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.82593287 eV
energy without entropy = -98.76431100 energy(sigma->0) = -98.80539224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.3443108E-02 (-0.7646547E-03)
number of electron 44.9999983 magnetization
augmentation part 1.6717061 magnetization
Broyden mixing:
rms(total) = 0.22171E-01 rms(broyden)= 0.22037E-01
rms(prec ) = 0.28536E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2744
3.3099 2.5873 1.8615 1.1736 1.0432 1.0432 0.8632 0.8632 0.5483 0.5172
0.2075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2441.70605529
-Hartree energ DENC = -3878.33426417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.11095796
PAW double counting = 3459.49153643 -3448.88449183
entropy T*S EENTRO = -0.05108054
eigenvalues EBANDS = -529.87685582
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.82937597 eV
energy without entropy = -98.77829543 energy(sigma->0) = -98.81234913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.5319122E-02 (-0.2180116E-03)
number of electron 44.9999983 magnetization
augmentation part 1.6667145 magnetization
Broyden mixing:
rms(total) = 0.47514E-02 rms(broyden)= 0.46830E-02
rms(prec ) = 0.75996E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3596
4.3975 2.4933 1.9503 1.3015 1.1220 1.1220 0.9191 0.9191 0.8175 0.5487
0.5171 0.2075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2441.70605529
-Hartree energ DENC = -3880.15448359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.13238826
PAW double counting = 3458.95994479 -3448.35361552
entropy T*S EENTRO = -0.05568210
eigenvalues EBANDS = -528.07806894
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.83469510 eV
energy without entropy = -98.77901300 energy(sigma->0) = -98.81613440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.3733792E-02 (-0.4489119E-04)
number of electron 44.9999983 magnetization
augmentation part 1.6660178 magnetization
Broyden mixing:
rms(total) = 0.63580E-02 rms(broyden)= 0.63506E-02
rms(prec ) = 0.87505E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4734
5.3096 2.4742 2.4742 1.6589 1.1093 1.1093 1.0009 1.0009 0.8717 0.8717
0.5484 0.5173 0.2075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2441.70605529
-Hartree energ DENC = -3881.01141102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.13828674
PAW double counting = 3457.64479603 -3447.03834590
entropy T*S EENTRO = -0.05614463
eigenvalues EBANDS = -527.23043210
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.83842889 eV
energy without entropy = -98.78228426 energy(sigma->0) = -98.81971401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) :-0.4649414E-02 (-0.4420501E-04)
number of electron 44.9999983 magnetization
augmentation part 1.6671370 magnetization
Broyden mixing:
rms(total) = 0.15033E-02 rms(broyden)= 0.14843E-02
rms(prec ) = 0.25311E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5662
6.1411 3.1664 2.2761 1.4644 1.4644 1.1555 1.1555 1.1521 0.8896 0.8896
0.8980 0.5485 0.5173 0.2075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2441.70605529
-Hartree energ DENC = -3881.46627216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.13563066
PAW double counting = 3459.37907421 -3448.77213869
entropy T*S EENTRO = -0.05518558
eigenvalues EBANDS = -526.77900873
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.84307830 eV
energy without entropy = -98.78789272 energy(sigma->0) = -98.82468311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.2411848E-02 (-0.1661298E-04)
number of electron 44.9999983 magnetization
augmentation part 1.6669749 magnetization
Broyden mixing:
rms(total) = 0.18818E-02 rms(broyden)= 0.18815E-02
rms(prec ) = 0.25840E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6817
7.1853 3.5871 2.3056 2.3056 1.4988 0.2075 1.1399 1.1399 1.1512 0.9041
0.9041 0.9151 0.9151 0.5173 0.5485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2441.70605529
-Hartree energ DENC = -3881.56919799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.13039540
PAW double counting = 3459.68957354 -3449.08269532
entropy T*S EENTRO = -0.05535199
eigenvalues EBANDS = -526.67303579
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.84549015 eV
energy without entropy = -98.79013816 energy(sigma->0) = -98.82703949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) :-0.1402828E-02 (-0.1099457E-04)
number of electron 44.9999983 magnetization
augmentation part 1.6671014 magnetization
Broyden mixing:
rms(total) = 0.10030E-02 rms(broyden)= 0.10016E-02
rms(prec ) = 0.13215E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7235
7.5487 3.9317 2.3884 2.3884 1.5562 1.5562 0.2075 1.1336 1.1336 0.5173
0.5485 1.0102 0.9433 0.9433 0.8844 0.8844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2441.70605529
-Hartree energ DENC = -3881.59342414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.12776281
PAW double counting = 3459.89825534 -3449.29117539
entropy T*S EENTRO = -0.05517441
eigenvalues EBANDS = -526.64795918
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.84689298 eV
energy without entropy = -98.79171857 energy(sigma->0) = -98.82850151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 64
total energy-change (2. order) :-0.4736451E-03 (-0.3328703E-05)
number of electron 44.9999983 magnetization
augmentation part 1.6675644 magnetization
Broyden mixing:
rms(total) = 0.20731E-02 rms(broyden)= 0.20666E-02
rms(prec ) = 0.26116E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8189
8.1868 4.6465 2.6592 2.6592 1.6375 1.6375 0.2075 1.2447 1.2447 1.0612
1.0612 0.5173 0.5485 0.8972 0.8972 0.9078 0.9078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2441.70605529
-Hartree energ DENC = -3881.58260548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.12684047
PAW double counting = 3459.66134331 -3449.05418797
entropy T*S EENTRO = -0.05464178
eigenvalues EBANDS = -526.65893717
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.84736662 eV
energy without entropy = -98.79272484 energy(sigma->0) = -98.82915270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 52
total energy-change (2. order) :-0.2774575E-03 (-0.2998186E-05)
number of electron 44.9999983 magnetization
augmentation part 1.6670427 magnetization
Broyden mixing:
rms(total) = 0.91445E-03 rms(broyden)= 0.90604E-03
rms(prec ) = 0.11716E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8233
8.3032 5.0904 2.7706 2.4957 1.9746 0.2075 1.4136 1.4136 1.2130 1.2130
0.5173 0.5485 1.0488 1.0488 0.8878 0.8878 0.8922 0.8922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2441.70605529
-Hartree energ DENC = -3881.59108860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.12627602
PAW double counting = 3459.35685457 -3448.74968639
entropy T*S EENTRO = -0.05518958
eigenvalues EBANDS = -526.64963211
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.84764408 eV
energy without entropy = -98.79245450 energy(sigma->0) = -98.82924756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 56
total energy-change (2. order) :-0.6510817E-04 (-0.4017434E-06)
number of electron 44.9999983 magnetization
augmentation part 1.6672389 magnetization
Broyden mixing:
rms(total) = 0.27262E-03 rms(broyden)= 0.27034E-03
rms(prec ) = 0.34783E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8799
8.6096 5.4166 3.0689 2.3816 2.3816 1.8975 0.2075 1.3256 1.3256 1.2736
1.1051 1.1051 0.5173 0.5485 0.8995 0.8995 0.9483 0.9483 0.8585
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2441.70605529
-Hartree energ DENC = -3881.58911944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.12635197
PAW double counting = 3459.42837272 -3448.82123261
entropy T*S EENTRO = -0.05498091
eigenvalues EBANDS = -526.65192292
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.84770919 eV
energy without entropy = -98.79272828 energy(sigma->0) = -98.82938222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 52
total energy-change (2. order) :-0.7081212E-04 (-0.3538379E-06)
number of electron 44.9999983 magnetization
augmentation part 1.6672390 magnetization
Broyden mixing:
rms(total) = 0.21442E-03 rms(broyden)= 0.21432E-03
rms(prec ) = 0.27139E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8795
8.7710 5.5930 3.3860 2.6193 2.3061 1.8270 1.4546 1.4546 0.2075 1.1659
1.1659 0.5173 0.5485 1.0617 1.0617 0.8948 0.8948 0.8963 0.8963 0.8680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2441.70605529
-Hartree energ DENC = -3881.59067463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.12632310
PAW double counting = 3459.42275447 -3448.81564801
entropy T*S EENTRO = -0.05498886
eigenvalues EBANDS = -526.65036807
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.84778000 eV
energy without entropy = -98.79279114 energy(sigma->0) = -98.82945038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 56
total energy-change (2. order) :-0.1609239E-04 (-0.5326677E-07)
number of electron 44.9999983 magnetization
augmentation part 1.6671807 magnetization
Broyden mixing:
rms(total) = 0.12997E-03 rms(broyden)= 0.12906E-03
rms(prec ) = 0.16823E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9099
8.8373 5.8499 3.6228 2.5338 2.5338 1.8091 1.8091 0.2075 1.4445 1.4445
0.5173 0.5485 1.1265 1.1265 1.0794 1.0794 0.9055 0.9055 0.9295 0.9295
0.8678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2441.70605529
-Hartree energ DENC = -3881.59199314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.12626007
PAW double counting = 3459.36918514 -3448.76207625
entropy T*S EENTRO = -0.05504526
eigenvalues EBANDS = -526.64894867
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.84779609 eV
energy without entropy = -98.79275084 energy(sigma->0) = -98.82944767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 46
total energy-change (2. order) :-0.1314368E-04 (-0.3655099E-07)
number of electron 44.9999983 magnetization
augmentation part 1.6671490 magnetization
Broyden mixing:
rms(total) = 0.30562E-03 rms(broyden)= 0.30537E-03
rms(prec ) = 0.38603E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9404
8.9734 6.2213 4.2114 2.7995 2.4873 2.1907 1.6801 1.4500 1.4500 0.2075
1.1766 1.1766 0.5173 0.5485 1.0508 1.0508 1.0105 0.9033 0.9033 0.8652
0.9071 0.9071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2441.70605529
-Hartree energ DENC = -3881.59311445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.12628105
PAW double counting = 3459.40694055 -3448.79982407
entropy T*S EENTRO = -0.05507857
eigenvalues EBANDS = -526.64783574
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.84780924 eV
energy without entropy = -98.79273067 energy(sigma->0) = -98.82944971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 48
total energy-change (2. order) :-0.4488237E-05 (-0.2979983E-07)
number of electron 44.9999983 magnetization
augmentation part 1.6671490 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2441.70605529
-Hartree energ DENC = -3881.59123118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.12624077
PAW double counting = 3459.42594288 -3448.81881819
entropy T*S EENTRO = -0.05500683
eigenvalues EBANDS = -526.64976317
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.84781373 eV
energy without entropy = -98.79280690 energy(sigma->0) = -98.82947812
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.2871 2 -79.6291 3 -80.1085 4 -60.6731 5 -58.0102
6 -59.3965 7 -57.7965 8 -43.3198 9 -42.6929 10 -41.3083
11 -41.6586 12 -41.5937 13 -41.6013 14 -41.6843 15 -41.6493
16 -41.6662 17 -41.6203 18 -41.6630 19 -41.5773 20 -42.4156
E-fermi : -5.8131 XC(G=0): -0.6329 alpha+bet : -0.2554
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.8072 2.00000
2 -22.5657 2.00000
3 -17.4615 2.00000
4 -17.1896 2.00000
5 -16.5287 2.00000
6 -16.3527 2.00000
7 -12.2530 2.00000
8 -11.2598 2.00000
9 -10.8073 2.00000
10 -10.5904 2.00000
11 -10.5670 2.00000
12 -9.9946 2.00000
13 -9.6716 2.00000
14 -9.4241 2.00000
15 -9.3328 2.00000
16 -9.2116 2.00000
17 -8.1902 2.00000
18 -7.7578 2.00000
19 -7.3364 2.00000
20 -6.7304 2.00000
21 -6.4296 2.00012
22 -5.9567 1.93213
23 -5.8211 1.06775
24 -3.7792 -0.00000
25 -0.6569 -0.00000
26 -0.1422 0.00000
27 -0.0299 0.00000
28 0.2253 0.00000
29 0.2600 0.00000
30 0.3664 0.00000
31 0.4784 0.00000
32 0.5250 0.00000
33 0.6102 0.00000
34 0.7313 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
19.579 27.323 -0.003 0.009 -0.000 -0.006 0.016 -0.000
27.323 38.136 -0.005 0.012 -0.000 -0.009 0.023 -0.000
-0.003 -0.005 4.347 -0.000 0.002 8.110 -0.000 0.004
0.009 0.012 -0.000 4.344 0.001 -0.000 8.104 0.002
-0.000 -0.000 0.002 0.001 4.345 0.004 0.002 8.105
-0.006 -0.009 8.110 -0.000 0.004 15.138 -0.000 0.007
0.016 0.023 -0.000 8.104 0.002 -0.000 15.129 0.004
-0.000 -0.000 0.004 0.002 8.105 0.007 0.004 15.130
total augmentation occupancy for first ion, spin component: 1
9.442 -4.598 -0.832 0.603 0.640 0.349 -0.272 -0.289
-4.598 2.427 0.601 -0.496 -0.464 -0.232 0.202 0.195
-0.832 0.601 4.770 -0.077 0.549 -1.498 0.047 -0.278
0.603 -0.496 -0.077 4.233 0.238 0.047 -1.166 -0.131
0.640 -0.464 0.549 0.238 4.639 -0.277 -0.132 -1.395
0.349 -0.232 -1.498 0.047 -0.277 0.492 -0.020 0.121
-0.272 0.202 0.047 -1.166 -0.132 -0.020 0.339 0.060
-0.289 0.195 -0.278 -0.131 -1.395 0.121 0.060 0.443
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.68551 1.68551 1.68551
Ewald 669.65419 957.32522 814.72606 37.24910 -287.83578 74.46000
Hartree 1139.57181 1422.29973 1319.74306 37.25107 -207.18470 30.17971
E(xc) -171.05010 -170.82003 -171.00018 -0.03816 -0.22976 0.17102
Local -2251.51722 -2818.10640 -2583.29432 -74.20296 486.06185 -96.93662
n-local -59.19104 -65.24753 -62.82910 -1.53099 -0.91322 -0.33294
augment 7.51252 8.26269 8.15454 0.49619 0.39965 -0.09472
Kinetic 651.88970 660.83695 669.16843 2.33355 8.53288 -5.65366
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.4446337 -3.7638559 -3.6459839 1.5578075 -1.1690812 1.7927985
in kB -4.0747406 -1.3400810 -1.2981139 0.5546408 -0.4162390 0.6383069
external PRESSURE = -2.2376452 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4500.00
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.512E+02 -.600E+02 0.395E+02 -.507E+02 0.607E+02 -.422E+02 -.133E+00 -.883E+00 0.270E+01 0.561E-03 0.584E-03 -.205E-03
-.109E+03 -.142E+03 -.103E+03 0.122E+03 0.159E+03 0.121E+03 -.123E+02 -.184E+02 -.188E+02 0.135E-02 0.625E-03 0.112E-03
0.149E+03 0.144E+03 0.629E+02 -.172E+03 -.154E+03 -.849E+02 0.231E+02 0.990E+01 0.221E+02 -.349E-04 -.331E-03 0.329E-04
-.131E+03 0.500E+00 0.120E+02 0.134E+03 0.294E+01 -.118E+02 -.474E+01 -.104E+01 -.113E+01 0.102E-02 0.151E-03 -.973E-04
0.113E+03 -.829E+02 -.202E+02 -.111E+03 0.816E+02 0.198E+02 -.160E+01 0.143E+01 0.447E+00 -.368E-03 0.574E-03 0.821E-04
-.327E+02 0.147E+03 -.145E+03 0.354E+02 -.150E+03 0.150E+03 -.268E+01 0.327E+01 -.497E+01 0.719E-03 -.591E-03 0.820E-03
0.849E+01 -.666E+01 0.144E+03 -.920E+01 0.677E+01 -.142E+03 0.643E+00 -.614E-01 -.279E+01 0.339E-03 0.160E-03 -.775E-03
-.482E+02 0.411E+02 -.304E+02 0.503E+02 -.461E+02 0.343E+02 -.252E+01 0.457E+01 -.331E+01 0.221E-03 0.682E-04 -.467E-04
-.382E+02 0.934E+00 0.542E+02 0.385E+02 -.110E+01 -.578E+02 -.127E+01 0.209E+00 0.493E+01 0.247E-03 0.410E-04 0.273E-04
-.155E+02 -.248E+01 0.151E+01 0.155E+02 0.248E+01 -.150E+01 -.448E-01 -.145E-01 0.269E-02 -.224E-04 -.121E-04 0.399E-05
0.716E+02 0.877E+01 0.208E+02 -.756E+02 -.110E+02 -.229E+02 0.437E+01 0.214E+01 0.213E+01 -.224E-03 0.891E-05 -.845E-04
0.314E+02 -.201E+02 -.634E+02 -.322E+02 0.204E+02 0.686E+02 0.830E+00 -.328E+00 -.530E+01 -.651E-04 0.107E-03 0.227E-03
0.156E+02 -.697E+02 0.174E+02 -.151E+02 0.745E+02 -.193E+02 -.492E+00 -.497E+01 0.192E+01 0.439E-05 0.254E-03 -.703E-04
-.116E+02 0.801E+02 0.927E+00 0.124E+02 -.855E+02 -.238E+01 -.805E+00 0.534E+01 0.149E+01 0.109E-03 -.218E-03 0.491E-04
-.578E+02 0.493E+01 -.430E+02 0.626E+02 -.271E+01 0.446E+02 -.485E+01 -.227E+01 -.155E+01 0.254E-03 -.205E-05 0.137E-03
0.381E+02 0.190E+02 -.686E+02 -.415E+02 -.189E+02 0.730E+02 0.339E+01 -.731E-01 -.435E+01 -.135E-04 -.745E-04 0.224E-03
-.508E+01 -.565E+02 0.490E+02 0.572E+01 0.615E+02 -.512E+02 -.628E+00 -.495E+01 0.209E+01 0.740E-04 0.911E-04 -.110E-03
-.476E+02 0.334E+02 0.430E+02 0.521E+02 -.364E+02 -.442E+02 -.442E+01 0.293E+01 0.108E+01 0.150E-03 -.649E-05 -.122E-03
0.485E+02 0.259E+02 0.525E+02 -.528E+02 -.283E+02 -.549E+02 0.424E+01 0.243E+01 0.235E+01 -.589E-05 -.374E-05 -.155E-03
-.316E+02 -.592E+02 -.215E+02 0.317E+02 0.634E+02 0.233E+02 0.751E+00 -.517E+01 -.213E+01 0.222E-03 0.514E-05 -.304E-04
-----------------------------------------------------------------------------------------------
-.905E+00 0.594E+01 0.303E+01 0.107E-13 -.711E-14 -.604E-13 0.871E+00 -.594E+01 -.305E+01 0.454E-02 0.143E-02 0.174E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.16687 7.11317 7.10498 0.282958 -0.138203 -0.050021
8.56554 7.72567 7.80586 1.179587 -0.948877 -0.604600
6.79337 5.54489 7.57796 0.171171 0.154167 0.057784
10.54882 7.34753 7.34827 -1.843382 2.393397 -0.975357
5.61043 8.14706 7.52909 0.412784 0.141646 0.113766
7.37029 4.85274 8.67532 0.050475 0.022595 0.020698
7.36487 7.00931 5.25099 -0.068565 0.052317 0.018286
10.97023 6.54557 7.92944 -0.386721 -0.461046 0.582049
10.81391 7.28848 6.23228 -0.972966 0.045344 1.381909
14.06534 7.96670 6.83566 -0.084122 -0.019208 0.009834
4.70824 7.69118 7.07597 0.335185 -0.052543 0.028344
5.44416 8.21174 8.61767 0.056334 0.015172 -0.104379
5.71613 9.17069 7.12851 -0.018143 -0.096160 0.088274
7.53020 3.80282 8.38218 0.005893 -0.004692 0.034917
8.33444 5.29923 8.97706 -0.045465 -0.043323 0.012171
6.68999 4.87046 9.54622 0.000119 -0.005746 -0.023049
7.49115 8.01621 4.82997 0.005474 0.009765 -0.087721
8.26326 6.41896 5.03618 0.096382 -0.068395 -0.135503
6.50230 6.52117 4.77674 -0.000872 0.007776 -0.032914
10.47543 8.37994 7.77195 0.823872 -1.003986 -0.334487
-----------------------------------------------------------------------------------
total drift: -0.028948 -0.001191 -0.011472
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -98.8478137254 eV
energy without entropy= -98.7928068965 energy(sigma->0) = -98.82947812
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.1 %
volume of typ 3: 0.2 %
volume of typ 4: 0.0 %
total charge
# of ion s p d tot
------------------------------------------
1 0.674 0.940 0.302 1.917
2 1.276 2.760 0.005 4.041
3 1.242 2.923 0.012 4.176
4 0.698 1.303 0.016 2.018
5 0.670 1.481 0.017 2.168
6 0.666 1.449 0.041 2.156
7 0.673 1.506 0.017 2.197
8 0.166 0.002 0.000 0.168
9 0.152 0.002 0.000 0.153
10 0.101 0.000 0.000 0.101
11 0.160 0.002 0.000 0.162
12 0.161 0.002 0.000 0.163
13 0.161 0.002 0.000 0.163
14 0.167 0.002 0.000 0.169
15 0.166 0.002 0.000 0.168
16 0.166 0.002 0.000 0.168
17 0.162 0.002 0.000 0.164
18 0.163 0.002 0.000 0.165
19 0.162 0.002 0.000 0.164
20 0.155 0.002 0.000 0.157
--------------------------------------------------
tot 7.94 12.39 0.41 20.74
total amount of memory used by VASP MPI-rank0 349498. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1816. kBytes
fftplans : 87706. kBytes
grid : 207603. kBytes
one-center: 61. kBytes
wavefun : 22312. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 59.927
User time (sec): 55.800
System time (sec): 4.128
Elapsed time (sec): 61.065
Maximum memory used (kb): 1149332.
Average memory used (kb): N/A
Minor page faults: 161737
Major page faults: 0
Voluntary context switches: 6200