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 00:20:59
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 0.362 0.468 0.474- 2 1.65 3 1.67 7 1.87 5 1.91
2 0.433 0.505 0.517- 4 1.36 1 1.65
3 0.346 0.363 0.506- 6 1.42 1 1.67
4 0.499 0.509 0.494- 20 1.08 8 1.11 9 1.13 2 1.36
5 0.286 0.537 0.507- 12 1.10 13 1.10 11 1.11 1 1.91
6 0.371 0.319 0.582- 14 1.10 15 1.10 16 1.10 3 1.42
7 0.369 0.461 0.350- 18 1.10 17 1.10 19 1.10 1 1.87
8 0.530 0.460 0.531- 4 1.11
9 0.509 0.493 0.423- 4 1.13
10 0.742 0.550 0.414-
11 0.238 0.510 0.479- 5 1.11
12 0.279 0.541 0.580- 5 1.10
13 0.290 0.606 0.481- 5 1.10
14 0.380 0.248 0.565- 6 1.10
15 0.419 0.348 0.604- 6 1.10
16 0.336 0.322 0.638- 6 1.10
17 0.377 0.528 0.322- 7 1.10
18 0.413 0.420 0.334- 7 1.10
19 0.325 0.431 0.319- 7 1.10
20 0.518 0.575 0.507- 4 1.08
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)
0.361816750 0.468038470 0.474403690
0.432621720 0.505371900 0.516775280
0.345800420 0.363411100 0.505837400
0.498587810 0.509009640 0.494454770
0.285686750 0.537148570 0.506840260
0.371429130 0.318747440 0.582266360
0.369320010 0.461479380 0.350420270
0.529750680 0.460140350 0.531381470
0.509417200 0.492842670 0.422602460
0.741737970 0.550022200 0.413827230
0.238494180 0.509574150 0.479166620
0.278934830 0.541293220 0.579603210
0.290453470 0.605676650 0.480972460
0.379589070 0.248154900 0.565350790
0.419205080 0.348383800 0.603876170
0.335660050 0.322123950 0.638269360
0.376705870 0.528047040 0.321573390
0.412615570 0.419799330 0.333528340
0.324921620 0.431189860 0.319383910
0.518456050 0.574794310 0.507003880
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)
0.36181675 0.46803847 0.47440369
0.43262172 0.50537190 0.51677528
0.34580042 0.36341110 0.50583740
0.49858781 0.50900964 0.49445477
0.28568675 0.53714857 0.50684026
0.37142913 0.31874744 0.58226636
0.36932001 0.46147938 0.35042027
0.52975068 0.46014035 0.53138147
0.50941720 0.49284267 0.42260246
0.74173797 0.55002220 0.41382723
0.23849418 0.50957415 0.47916662
0.27893483 0.54129322 0.57960321
0.29045347 0.60567665 0.48097246
0.37958907 0.24815490 0.56535079
0.41920508 0.34838380 0.60387617
0.33566005 0.32212395 0.63826936
0.37670587 0.52804704 0.32157339
0.41261557 0.41979933 0.33352834
0.32492162 0.43118986 0.31938391
0.51845605 0.57479431 0.50700388
position of ions in cartesian coordinates (Angst):
7.23633500 7.02057705 7.11605535
8.65243440 7.58057850 7.75162920
6.91600840 5.45116650 7.58756100
9.97175620 7.63514460 7.41682155
5.71373500 8.05722855 7.60260390
7.42858260 4.78121160 8.73399540
7.38640020 6.92219070 5.25630405
10.59501360 6.90210525 7.97072205
10.18834400 7.39264005 6.33903690
14.83475940 8.25033300 6.20740845
4.76988360 7.64361225 7.18749930
5.57869660 8.11939830 8.69404815
5.80906940 9.08514975 7.21458690
7.59178140 3.72232350 8.48026185
8.38410160 5.22575700 9.05814255
6.71320100 4.83185925 9.57404040
7.53411740 7.92070560 4.82360085
8.25231140 6.29698995 5.00292510
6.49843240 6.46784790 4.79075865
10.36912100 8.62191465 7.60505820
--------------------------------------------------------------------------------------------------------
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 349497. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1815. 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 1496
Maximum index for augmentation-charges 2275 (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) : 0.3757192E+03 (-0.9278860E+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 = 2622.43898916
-Hartree energ DENC = -3849.02776040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 128.23834074
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.01511865
eigenvalues EBANDS = -257.52697138
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 375.71915225 eV
energy without entropy = 375.73427090 energy(sigma->0) = 375.72419180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.2870091E+03 (-0.2716027E+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 = 2622.43898916
-Hartree energ DENC = -3849.02776040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 128.23834074
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.03870947
eigenvalues EBANDS = -544.51251718
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 88.71001562 eV
energy without entropy = 88.74872510 energy(sigma->0) = 88.72291878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.1747276E+03 (-0.1732944E+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 = 2622.43898916
-Hartree energ DENC = -3849.02776040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 128.23834074
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -719.22240652
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.01758320 eV
energy without entropy = -85.96116425 energy(sigma->0) = -85.99877688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 86
total energy-change (2. order) :-0.2677701E+02 (-0.2671210E+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 = 2622.43898916
-Hartree energ DENC = -3849.02776040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 128.23834074
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -745.99941853
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -112.79459521 eV
energy without entropy = -112.73817625 energy(sigma->0) = -112.77578889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.7319400E+00 (-0.7315817E+00)
number of electron 44.9999976 magnetization
augmentation part 2.1390511 magnetization
Broyden mixing:
rms(total) = 0.19165E+01 rms(broyden)= 0.19148E+01
rms(prec ) = 0.20914E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2622.43898916
-Hartree energ DENC = -3849.02776040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 128.23834074
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -746.73135848
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -113.52653516 eV
energy without entropy = -113.47011621 energy(sigma->0) = -113.50772884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 78
total energy-change (2. order) : 0.1038018E+02 (-0.2512153E+01)
number of electron 44.9999979 magnetization
augmentation part 1.8423089 magnetization
Broyden mixing:
rms(total) = 0.94020E+00 rms(broyden)= 0.93996E+00
rms(prec ) = 0.99837E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3256
1.3256
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2622.43898916
-Hartree energ DENC = -3946.51445028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.72134283
PAW double counting = 2089.62454747 -2079.12340123
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -643.24573383
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -103.14635812 eV
energy without entropy = -103.08993916 energy(sigma->0) = -103.12755180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) : 0.1500941E+01 (-0.4242373E+00)
number of electron 44.9999980 magnetization
augmentation part 1.7783731 magnetization
Broyden mixing:
rms(total) = 0.45323E+00 rms(broyden)= 0.45312E+00
rms(prec ) = 0.48065E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5205
1.3683 1.6728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2622.43898916
-Hartree energ DENC = -3996.11413451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 136.63006395
PAW double counting = 3050.06725996 -3039.78719788
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -594.83274549
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.64541705 eV
energy without entropy = -101.58899810 energy(sigma->0) = -101.62661074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) : 0.4286494E+00 (-0.5374171E-01)
number of electron 44.9999979 magnetization
augmentation part 1.7985281 magnetization
Broyden mixing:
rms(total) = 0.12133E+00 rms(broyden)= 0.12131E+00
rms(prec ) = 0.14352E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5371
2.3112 1.1501 1.1501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2622.43898916
-Hartree energ DENC = -4019.04650584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.02442424
PAW double counting = 3560.79382889 -3550.48703187
entropy T*S EENTRO = -0.05521510
eigenvalues EBANDS = -572.89402387
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.21676767 eV
energy without entropy = -101.16155257 energy(sigma->0) = -101.19836264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) : 0.9966859E-01 (-0.9886841E-02)
number of electron 44.9999979 magnetization
augmentation part 1.7657220 magnetization
Broyden mixing:
rms(total) = 0.12300E+00 rms(broyden)= 0.12280E+00
rms(prec ) = 0.14691E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2147
2.2730 1.2201 1.0909 0.2747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2622.43898916
-Hartree energ DENC = -4034.86737698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.81894289
PAW double counting = 3754.71722602 -3744.44423772
entropy T*S EENTRO = -0.06811414
eigenvalues EBANDS = -557.72129503
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.11709908 eV
energy without entropy = -101.04898494 energy(sigma->0) = -101.09439436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.4537115E-02 (-0.1486838E-02)
number of electron 44.9999979 magnetization
augmentation part 1.7950450 magnetization
Broyden mixing:
rms(total) = 0.67348E-01 rms(broyden)= 0.66932E-01
rms(prec ) = 0.95170E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2494
2.1479 1.7234 1.0894 1.0894 0.1969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2622.43898916
-Hartree energ DENC = -4033.85657762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.78786166
PAW double counting = 3740.31511629 -3730.02581331
entropy T*S EENTRO = -0.03364121
eigenvalues EBANDS = -558.75633788
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.12163619 eV
energy without entropy = -101.08799498 energy(sigma->0) = -101.11042245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) : 0.1952176E-01 (-0.7071780E-03)
number of electron 44.9999979 magnetization
augmentation part 1.7907761 magnetization
Broyden mixing:
rms(total) = 0.45228E-01 rms(broyden)= 0.45223E-01
rms(prec ) = 0.66147E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3940
2.4176 2.4176 1.1182 1.1182 1.0931 0.1995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2622.43898916
-Hartree energ DENC = -4039.11873107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.91745103
PAW double counting = 3733.98726758 -3723.68391855
entropy T*S EENTRO = -0.03917446
eigenvalues EBANDS = -553.61276483
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.10211443 eV
energy without entropy = -101.06293997 energy(sigma->0) = -101.08905628
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) :-0.1053215E-01 (-0.1065694E-02)
number of electron 44.9999980 magnetization
augmentation part 1.7439562 magnetization
Broyden mixing:
rms(total) = 0.21768E+00 rms(broyden)= 0.21722E+00
rms(prec ) = 0.27099E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2852
2.4017 2.4017 1.1720 1.1720 1.1229 0.5181 0.2078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2622.43898916
-Hartree energ DENC = -4046.43504577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.08289195
PAW double counting = 3720.71386328 -3710.40261297
entropy T*S EENTRO = -0.08018781
eigenvalues EBANDS = -546.43931113
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.11264658 eV
energy without entropy = -101.03245877 energy(sigma->0) = -101.08591731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) : 0.1243282E-01 (-0.1063080E-02)
number of electron 44.9999979 magnetization
augmentation part 1.7952046 magnetization
Broyden mixing:
rms(total) = 0.79616E-01 rms(broyden)= 0.78588E-01
rms(prec ) = 0.99991E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3201
2.6300 2.6300 1.4249 1.0997 1.0997 0.9999 0.4689 0.2077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2622.43898916
-Hartree energ DENC = -4045.66271048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.07134798
PAW double counting = 3719.65724224 -3709.34006544
entropy T*S EENTRO = -0.03097014
eigenvalues EBANDS = -547.24281379
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.10021376 eV
energy without entropy = -101.06924361 energy(sigma->0) = -101.08989038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) :-0.7372271E-02 (-0.3302588E-03)
number of electron 44.9999979 magnetization
augmentation part 1.7954062 magnetization
Broyden mixing:
rms(total) = 0.82708E-01 rms(broyden)= 0.82666E-01
rms(prec ) = 0.10310E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3636
3.3877 2.5115 1.4579 1.2263 1.2263 1.0413 0.6070 0.6070 0.2076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2622.43898916
-Hartree energ DENC = -4048.32433802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.12118118
PAW double counting = 3717.59271008 -3707.27447238
entropy T*S EENTRO = -0.03094908
eigenvalues EBANDS = -544.63947369
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.10758603 eV
energy without entropy = -101.07663695 energy(sigma->0) = -101.09726967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) : 0.2704484E-02 (-0.2059334E-03)
number of electron 44.9999979 magnetization
augmentation part 1.7917421 magnetization
Broyden mixing:
rms(total) = 0.69696E-01 rms(broyden)= 0.69696E-01
rms(prec ) = 0.87112E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4648
4.0805 2.4649 1.9480 1.4281 1.1012 1.1012 1.0205 0.7983 0.2076 0.4976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2622.43898916
-Hartree energ DENC = -4050.57463493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.15564531
PAW double counting = 3711.30331685 -3700.98712193
entropy T*S EENTRO = -0.03443794
eigenvalues EBANDS = -542.41540478
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.10488154 eV
energy without entropy = -101.07044360 energy(sigma->0) = -101.09340223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 68
total energy-change (2. order) :-0.1702821E-02 (-0.1725937E-03)
number of electron 44.9999979 magnetization
augmentation part 1.7781875 magnetization
Broyden mixing:
rms(total) = 0.12117E-01 rms(broyden)= 0.11396E-01
rms(prec ) = 0.14638E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5452
4.8224 2.7072 2.2225 1.4929 1.0095 1.0095 1.0326 1.0326 0.9634 0.2076
0.4969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2622.43898916
-Hartree energ DENC = -4052.54413830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.17138362
PAW double counting = 3708.89575644 -3698.57825058
entropy T*S EENTRO = -0.05467847
eigenvalues EBANDS = -540.44441295
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.10658437 eV
energy without entropy = -101.05190589 energy(sigma->0) = -101.08835821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.6802246E-02 (-0.5132287E-04)
number of electron 44.9999979 magnetization
augmentation part 1.7721197 magnetization
Broyden mixing:
rms(total) = 0.46909E-01 rms(broyden)= 0.46830E-01
rms(prec ) = 0.58549E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6284
5.5350 2.8109 2.2175 1.8960 1.1608 1.1608 1.1702 1.1702 0.9625 0.2076
0.7446 0.5049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2622.43898916
-Hartree energ DENC = -4053.14271538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.16721303
PAW double counting = 3709.66872065 -3699.35096575
entropy T*S EENTRO = -0.06157840
eigenvalues EBANDS = -539.84181663
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.11338661 eV
energy without entropy = -101.05180821 energy(sigma->0) = -101.09286048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.2126363E-02 (-0.3849341E-04)
number of electron 44.9999979 magnetization
augmentation part 1.7787902 magnetization
Broyden mixing:
rms(total) = 0.89813E-02 rms(broyden)= 0.88619E-02
rms(prec ) = 0.11116E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7152
6.2642 3.2965 2.3387 2.1312 1.1324 1.1324 1.2597 1.1305 1.1305 0.9999
0.2076 0.7695 0.5040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2622.43898916
-Hartree energ DENC = -4053.18254373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.15978533
PAW double counting = 3712.66754018 -3702.34896562
entropy T*S EENTRO = -0.05424591
eigenvalues EBANDS = -539.80483910
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.11551297 eV
energy without entropy = -101.06126706 energy(sigma->0) = -101.09743100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) :-0.2710149E-02 (-0.3180180E-04)
number of electron 44.9999979 magnetization
augmentation part 1.7821327 magnetization
Broyden mixing:
rms(total) = 0.98762E-02 rms(broyden)= 0.97974E-02
rms(prec ) = 0.12151E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7465
6.7335 3.4149 2.3726 2.1881 1.5771 1.2194 1.2194 1.1797 1.1797 0.2076
0.9871 0.8341 0.8341 0.5039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2622.43898916
-Hartree energ DENC = -4053.14415123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.15258637
PAW double counting = 3714.24473788 -3703.92570985
entropy T*S EENTRO = -0.05031216
eigenvalues EBANDS = -539.84313001
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.11822312 eV
energy without entropy = -101.06791096 energy(sigma->0) = -101.10145240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.1044390E-02 (-0.9568543E-05)
number of electron 44.9999979 magnetization
augmentation part 1.7797920 magnetization
Broyden mixing:
rms(total) = 0.38430E-02 rms(broyden)= 0.38164E-02
rms(prec ) = 0.48248E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7885
7.2509 3.7882 2.4870 2.4870 1.2283 1.2283 1.3874 1.2680 1.2680 0.2076
1.0207 1.0207 0.8881 0.7938 0.5039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2622.43898916
-Hartree energ DENC = -4053.24745573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.15247138
PAW double counting = 3713.44523682 -3703.12636924
entropy T*S EENTRO = -0.05325194
eigenvalues EBANDS = -539.73765467
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.11926751 eV
energy without entropy = -101.06601557 energy(sigma->0) = -101.10151687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 64
total energy-change (2. order) :-0.4964653E-03 (-0.3841767E-05)
number of electron 44.9999979 magnetization
augmentation part 1.7805519 magnetization
Broyden mixing:
rms(total) = 0.13926E-02 rms(broyden)= 0.13817E-02
rms(prec ) = 0.17284E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8580
7.7746 4.4083 2.5578 2.5578 2.0488 1.1740 1.1740 0.2076 1.1328 1.1328
1.2061 1.2061 0.9252 0.9252 0.7936 0.5038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2622.43898916
-Hartree energ DENC = -4053.22824623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.15117227
PAW double counting = 3712.56543349 -3702.24665009
entropy T*S EENTRO = -0.05214085
eigenvalues EBANDS = -539.75708844
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.11976398 eV
energy without entropy = -101.06762313 energy(sigma->0) = -101.10238370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.3074849E-03 (-0.3051181E-05)
number of electron 44.9999979 magnetization
augmentation part 1.7801976 magnetization
Broyden mixing:
rms(total) = 0.69186E-03 rms(broyden)= 0.69112E-03
rms(prec ) = 0.79139E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8342
8.0664 4.6170 2.5385 2.5385 2.0846 1.2968 1.2968 1.1378 1.1378 0.2076
1.1183 1.1183 1.0950 0.5038 0.8496 0.7875 0.7875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2622.43898916
-Hartree energ DENC = -4053.27064960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.15234578
PAW double counting = 3712.32760454 -3702.00918158
entropy T*S EENTRO = -0.05236592
eigenvalues EBANDS = -539.71558055
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.12007146 eV
energy without entropy = -101.06770554 energy(sigma->0) = -101.10261616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.8166036E-04 (-0.5846521E-06)
number of electron 44.9999979 magnetization
augmentation part 1.7802901 magnetization
Broyden mixing:
rms(total) = 0.39742E-03 rms(broyden)= 0.39732E-03
rms(prec ) = 0.49062E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8428
8.3518 4.8230 2.5623 2.5623 1.9443 1.5352 1.5352 1.1348 1.1348 0.2076
1.3044 1.0954 1.0954 0.5038 0.9250 0.9250 0.7650 0.7650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2622.43898916
-Hartree energ DENC = -4053.24942592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.15108719
PAW double counting = 3712.36931387 -3702.05071690
entropy T*S EENTRO = -0.05236204
eigenvalues EBANDS = -539.73580520
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.12015312 eV
energy without entropy = -101.06779108 energy(sigma->0) = -101.10269911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 56
total energy-change (2. order) :-0.9646226E-04 (-0.5817159E-06)
number of electron 44.9999979 magnetization
augmentation part 1.7800849 magnetization
Broyden mixing:
rms(total) = 0.13182E-02 rms(broyden)= 0.13155E-02
rms(prec ) = 0.16740E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8670
8.5689 5.1942 3.0387 2.4329 2.0071 2.0071 1.3493 1.3493 0.2076 1.1018
1.1018 1.1497 1.1497 0.5038 0.9420 0.9420 0.8883 0.7696 0.7696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2622.43898916
-Hartree energ DENC = -4053.25760218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.15092615
PAW double counting = 3712.51929060 -3702.20065627
entropy T*S EENTRO = -0.05271620
eigenvalues EBANDS = -539.72724756
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.12024959 eV
energy without entropy = -101.06753338 energy(sigma->0) = -101.10267752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.4875049E-04 (-0.1712553E-06)
number of electron 44.9999979 magnetization
augmentation part 1.7800569 magnetization
Broyden mixing:
rms(total) = 0.13483E-02 rms(broyden)= 0.13482E-02
rms(prec ) = 0.17021E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8835
8.6616 5.4833 3.1076 2.4125 2.4125 1.9469 1.4426 1.4426 1.1381 1.1381
0.2076 1.2118 1.2118 0.9954 0.9954 0.5038 0.9420 0.8089 0.8089 0.7993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2622.43898916
-Hartree energ DENC = -4053.26299558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.15118111
PAW double counting = 3712.49716904 -3702.17860140
entropy T*S EENTRO = -0.05271761
eigenvalues EBANDS = -539.72208977
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.12029834 eV
energy without entropy = -101.06758073 energy(sigma->0) = -101.10272580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.2799532E-04 (-0.1169414E-06)
number of electron 44.9999979 magnetization
augmentation part 1.7802867 magnetization
Broyden mixing:
rms(total) = 0.19977E-03 rms(broyden)= 0.18486E-03
rms(prec ) = 0.22142E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9268
8.7957 5.9884 3.6696 2.6400 2.4462 1.8061 1.8061 1.3543 1.3543 0.2076
1.0961 1.0961 1.1658 1.1658 0.5038 0.9977 0.9977 0.8948 0.8948 0.7907
0.7907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2622.43898916
-Hartree energ DENC = -4053.25507325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.15114807
PAW double counting = 3712.54770529 -3702.22911660
entropy T*S EENTRO = -0.05238673
eigenvalues EBANDS = -539.73035898
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.12032633 eV
energy without entropy = -101.06793960 energy(sigma->0) = -101.10286409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 56
total energy-change (2. order) :-0.1412410E-04 (-0.4306810E-07)
number of electron 44.9999979 magnetization
augmentation part 1.7803237 magnetization
Broyden mixing:
rms(total) = 0.24483E-03 rms(broyden)= 0.24386E-03
rms(prec ) = 0.30996E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9052
8.8800 6.0926 3.8842 2.4423 2.4423 1.7115 1.7115 0.2076 1.3017 1.3017
1.1135 1.1135 1.3272 1.3272 0.5038 1.0622 1.0622 1.0110 1.0110 0.8019
0.8019 0.8029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2622.43898916
-Hartree energ DENC = -4053.25369134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.15099725
PAW double counting = 3712.52923750 -3702.21060923
entropy T*S EENTRO = -0.05236048
eigenvalues EBANDS = -539.73167003
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.12034046 eV
energy without entropy = -101.06797998 energy(sigma->0) = -101.10288696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.5421353E-05 (-0.2037413E-07)
number of electron 44.9999979 magnetization
augmentation part 1.7803237 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2622.43898916
-Hartree energ DENC = -4053.25676218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.15101390
PAW double counting = 3712.51528014 -3702.19665924
entropy T*S EENTRO = -0.05243704
eigenvalues EBANDS = -539.72853733
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.12034588 eV
energy without entropy = -101.06790884 energy(sigma->0) = -101.10286686
--------------------------------------------------------------------------------------------------------
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 -93.5863 2 -80.5476 3 -80.1475 4 -59.6025 5 -57.9805
6 -59.4742 7 -57.8545 8 -41.6567 9 -41.5711 10 -41.6278
11 -41.6353 12 -41.6499 13 -41.6482 14 -41.7438 15 -41.7690
16 -41.7241 17 -41.7011 18 -41.6934 19 -41.6462 20 -41.9024
E-fermi : -5.9185 XC(G=0): -0.6306 alpha+bet : -0.2554
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5847 2.00000
2 -24.7866 2.00000
3 -17.5383 2.00000
4 -16.7490 2.00000
5 -16.5716 2.00000
6 -16.4513 2.00000
7 -12.9934 2.00000
8 -11.8668 2.00000
9 -11.0816 2.00000
10 -10.9152 2.00000
11 -10.5946 2.00000
12 -10.4687 2.00000
13 -9.8697 2.00000
14 -9.4981 2.00000
15 -9.3725 2.00000
16 -9.2571 2.00000
17 -8.8211 2.00000
18 -7.8342 2.00000
19 -7.3905 2.00000
20 -6.6792 2.00000
21 -6.5135 2.00021
22 -6.0678 1.95013
23 -5.9243 1.04965
24 -0.6108 -0.00000
25 -0.1809 0.00000
26 -0.0594 0.00000
27 0.2044 0.00000
28 0.2325 0.00000
29 0.3805 0.00000
30 0.4751 0.00000
31 0.5614 0.00000
32 0.6223 0.00000
33 0.6520 0.00000
34 0.7437 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
19.613 27.371 -0.000 0.014 0.008 -0.001 0.026 0.015
27.371 38.202 -0.000 0.019 0.011 -0.001 0.036 0.021
-0.000 -0.000 4.351 -0.000 0.003 8.118 -0.000 0.005
0.014 0.019 -0.000 4.349 0.002 -0.000 8.113 0.004
0.008 0.011 0.003 0.002 4.350 0.005 0.004 8.115
-0.001 -0.001 8.118 -0.000 0.005 15.154 -0.000 0.009
0.026 0.036 -0.000 8.113 0.004 -0.000 15.145 0.007
0.015 0.021 0.005 0.004 8.115 0.009 0.007 15.148
total augmentation occupancy for first ion, spin component: 1
9.859 -4.860 -0.834 0.761 1.099 0.354 -0.325 -0.455
-4.860 2.579 0.582 -0.625 -0.801 -0.230 0.240 0.305
-0.834 0.582 4.894 -0.116 0.554 -1.546 0.055 -0.292
0.761 -0.625 -0.116 4.233 0.305 0.053 -1.171 -0.175
1.099 -0.801 0.554 0.305 5.002 -0.293 -0.177 -1.543
0.354 -0.230 -1.546 0.053 -0.293 0.510 -0.022 0.128
-0.325 0.240 0.055 -1.171 -0.177 -0.022 0.342 0.078
-0.455 0.305 -0.292 -0.175 -1.543 0.128 0.078 0.497
------------------------ 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 741.03781 1004.63925 876.76146 146.99366 -301.13082 54.49033
Hartree 1138.75688 1505.48984 1408.98218 108.06230 -216.81735 25.44722
E(xc) -172.58927 -172.91710 -173.01526 0.13716 -0.21479 0.13054
Local -2311.42172 -2954.29771 -2738.18215 -247.36665 507.83646 -73.49059
n-local -65.17214 -69.16713 -67.05747 -0.95376 -1.84389 -0.20946
augment 7.85413 9.02022 8.77582 -0.06472 0.69501 -0.18695
Kinetic 656.86493 673.36099 679.96484 -6.19874 11.32977 -6.57082
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9838623 -2.1861277 -2.0850820 0.6092424 -0.1456123 -0.3897363
in kB -1.0623726 -0.7783476 -0.7423713 0.2169143 -0.0518437 -0.1387615
external PRESSURE = -0.8610305 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
-----------------------------------------------------------------------------------------------
0.682E+02 -.568E+02 0.413E+02 -.700E+02 0.565E+02 -.455E+02 0.110E+01 0.171E-01 0.383E+01 -.578E-03 -.101E-02 0.159E-04
-.357E+02 -.123E+03 -.125E+03 0.209E+02 0.133E+03 0.149E+03 0.127E+02 -.104E+02 -.232E+02 -.879E-03 -.750E-03 -.359E-03
0.141E+03 0.158E+03 0.667E+02 -.162E+03 -.170E+03 -.900E+02 0.205E+02 0.116E+02 0.235E+02 0.240E-03 0.579E-04 -.231E-04
-.221E+03 -.418E+02 0.187E+02 0.229E+03 0.420E+02 -.209E+02 -.653E+01 -.115E+01 0.916E+00 -.313E-03 -.240E-03 -.112E-03
0.117E+03 -.824E+02 -.236E+02 -.115E+03 0.806E+02 0.229E+02 -.195E+01 0.180E+01 0.703E+00 0.510E-03 -.606E-03 -.108E-03
-.271E+02 0.147E+03 -.150E+03 0.294E+02 -.151E+03 0.155E+03 -.230E+01 0.333E+01 -.519E+01 -.721E-03 0.746E-03 -.121E-02
0.162E+02 -.389E+01 0.149E+03 -.168E+02 0.392E+01 -.146E+03 0.655E+00 0.117E-01 -.285E+01 -.231E-03 -.275E-03 0.676E-03
-.656E+02 0.353E+02 -.316E+02 0.685E+02 -.387E+02 0.344E+02 -.313E+01 0.357E+01 -.263E+01 -.189E-03 -.176E-04 -.226E-04
-.463E+02 0.577E+01 0.618E+02 0.471E+02 -.667E+01 -.664E+02 -.112E+01 0.112E+01 0.494E+01 -.197E-03 -.466E-04 0.607E-04
-.939E+01 -.155E+01 0.170E+01 0.939E+01 0.155E+01 -.170E+01 -.704E-02 -.112E-02 0.146E-02 -.481E-04 -.974E-05 0.865E-05
0.733E+02 0.697E+01 0.181E+02 -.774E+02 -.896E+01 -.200E+02 0.451E+01 0.190E+01 0.191E+01 0.218E-03 -.609E-04 0.312E-04
0.303E+02 -.200E+02 -.648E+02 -.309E+02 0.204E+02 0.701E+02 0.696E+00 -.318E+00 -.532E+01 0.924E-04 -.993E-04 -.115E-03
0.168E+02 -.705E+02 0.163E+02 -.163E+02 0.754E+02 -.181E+02 -.423E+00 -.500E+01 0.187E+01 0.488E-04 -.160E-03 0.225E-04
-.116E+02 0.806E+02 -.192E+01 0.124E+02 -.860E+02 0.631E+00 -.832E+00 0.541E+01 0.129E+01 -.102E-03 0.310E-03 -.829E-04
-.577E+02 0.539E+01 -.457E+02 0.626E+02 -.321E+01 0.474E+02 -.484E+01 -.224E+01 -.166E+01 -.286E-03 -.213E-04 -.195E-03
0.407E+02 0.175E+02 -.677E+02 -.443E+02 -.172E+02 0.719E+02 0.358E+01 -.227E+00 -.422E+01 0.815E-04 0.808E-04 -.301E-03
-.470E+01 -.560E+02 0.509E+02 0.545E+01 0.610E+02 -.532E+02 -.722E+00 -.490E+01 0.217E+01 -.676E-04 -.163E-03 0.126E-03
-.454E+02 0.366E+02 0.462E+02 0.497E+02 -.397E+02 -.476E+02 -.424E+01 0.311E+01 0.128E+01 -.200E-03 0.306E-04 0.151E-03
0.510E+02 0.244E+02 0.521E+02 -.553E+02 -.266E+02 -.543E+02 0.432E+01 0.224E+01 0.232E+01 0.121E-03 0.167E-04 0.190E-03
-.502E+02 -.667E+02 -.110E+02 0.527E+02 0.728E+02 0.122E+02 -.222E+01 -.542E+01 -.102E+01 -.160E-03 -.842E-04 0.126E-05
-----------------------------------------------------------------------------------------------
-.198E+02 -.449E+01 0.136E+01 0.284E-13 -.426E-13 -.711E-14 0.198E+02 0.449E+01 -.137E+01 -.266E-02 -.230E-02 -.125E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.23634 7.02058 7.11606 -0.632201 -0.282268 -0.436860
8.65243 7.58058 7.75163 -2.092327 0.007614 0.805363
6.91601 5.45117 7.58756 0.209282 0.079806 0.152240
9.97176 7.63514 7.41682 1.778352 -0.905548 -1.284451
5.71373 8.05723 7.60260 0.321092 0.058434 0.048985
7.42858 4.78121 8.73400 0.009997 0.092906 -0.042318
7.38640 6.92219 5.25630 0.008011 0.040712 0.031549
10.59501 6.90211 7.97072 -0.226162 0.099227 0.210256
10.18834 7.39264 6.33904 -0.315098 0.214733 0.357957
14.83476 8.25033 6.20741 -0.005179 -0.000408 0.001605
4.76988 7.64361 7.18750 0.451452 -0.088230 0.021592
5.57870 8.11940 8.69405 0.068895 0.022770 -0.010892
5.80907 9.08515 7.21459 0.021725 -0.011738 0.069013
7.59178 3.72232 8.48026 -0.003049 0.008565 0.004028
8.38410 5.22576 9.05814 0.019883 -0.059906 0.067309
6.71320 4.83186 9.57404 -0.008506 0.012118 -0.025612
7.53412 7.92071 4.82360 0.021977 0.043970 -0.097800
8.25231 6.29699 5.00293 0.081474 -0.030465 -0.126858
6.49843 6.46785 4.79076 0.015881 0.031166 0.083995
10.36912 8.62191 7.60506 0.274502 0.666540 0.170902
-----------------------------------------------------------------------------------
total drift: 0.001990 -0.002864 -0.010702
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -101.1203458770 eV
energy without entropy= -101.0679088364 energy(sigma->0) = -101.10286686
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.669 0.945 0.323 1.936
2 1.224 2.987 0.013 4.224
3 1.240 2.929 0.012 4.180
4 0.665 1.473 0.048 2.186
5 0.669 1.487 0.017 2.173
6 0.666 1.449 0.041 2.155
7 0.672 1.508 0.017 2.196
8 0.166 0.002 0.000 0.168
9 0.163 0.002 0.000 0.165
10 0.099 0.000 0.000 0.099
11 0.159 0.002 0.000 0.161
12 0.161 0.002 0.000 0.164
13 0.161 0.002 0.000 0.164
14 0.167 0.002 0.000 0.169
15 0.166 0.002 0.000 0.169
16 0.166 0.002 0.000 0.168
17 0.162 0.002 0.000 0.164
18 0.162 0.002 0.000 0.164
19 0.161 0.002 0.000 0.163
20 0.172 0.002 0.000 0.174
--------------------------------------------------
tot 7.87 12.80 0.47 21.14
total amount of memory used by VASP MPI-rank0 349497. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1815. 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): 59.162
User time (sec): 54.519
System time (sec): 4.644
Elapsed time (sec): 60.159
Maximum memory used (kb): 1151224.
Average memory used (kb): N/A
Minor page faults: 175378
Major page faults: 0
Voluntary context switches: 6134