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 09:03:25
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 0.363 0.474 0.474- 2 1.61 3 1.68 7 1.90 5 1.94
2 0.432 0.511 0.516- 1 1.61
3 0.339 0.371 0.506- 6 1.42 1 1.68
4 0.557 0.498 0.489- 20 1.07 8 1.08 9 1.09
5 0.284 0.544 0.502- 13 1.10 12 1.10 11 1.10 1 1.94
6 0.368 0.324 0.578- 14 1.10 15 1.10 16 1.10 3 1.42
7 0.369 0.468 0.348- 18 1.10 19 1.10 17 1.10 1 1.90
8 0.556 0.438 0.530- 4 1.08
9 0.549 0.490 0.418- 4 1.09
10 0.671 0.515 0.491-
11 0.242 0.510 0.470- 5 1.10
12 0.275 0.547 0.574- 5 1.10
13 0.288 0.612 0.475- 5 1.10
14 0.376 0.255 0.558- 6 1.10
15 0.416 0.354 0.598- 6 1.10
16 0.334 0.325 0.636- 6 1.10
17 0.374 0.535 0.321- 7 1.10
18 0.414 0.428 0.333- 7 1.10
19 0.324 0.435 0.320- 7 1.10
20 0.545 0.561 0.519- 4 1.07
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)
0.362853730 0.474004450 0.474397470
0.431755030 0.510731550 0.516176630
0.338530210 0.371479540 0.505889770
0.557027290 0.497944620 0.489180560
0.283962990 0.544261570 0.502234550
0.368180010 0.324375810 0.578024160
0.368669430 0.467522180 0.348088440
0.556101600 0.438008380 0.529581390
0.548883030 0.490202890 0.417528180
0.671207560 0.515355350 0.490613600
0.241556300 0.509658880 0.470476540
0.274864220 0.547426910 0.574432870
0.288042710 0.612102890 0.475097120
0.375929030 0.254509010 0.557931930
0.416327940 0.353992370 0.598083220
0.334064590 0.324868040 0.635915780
0.374249600 0.535305420 0.321328560
0.413515810 0.428270060 0.332519910
0.324296410 0.435077460 0.319581130
0.545479000 0.560707930 0.519315690
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)
0.36285373 0.47400445 0.47439747
0.43175503 0.51073155 0.51617663
0.33853021 0.37147954 0.50588977
0.55702729 0.49794462 0.48918056
0.28396299 0.54426157 0.50223455
0.36818001 0.32437581 0.57802416
0.36866943 0.46752218 0.34808844
0.55610160 0.43800838 0.52958139
0.54888303 0.49020289 0.41752818
0.67120756 0.51535535 0.49061360
0.24155630 0.50965888 0.47047654
0.27486422 0.54742691 0.57443287
0.28804271 0.61210289 0.47509712
0.37592903 0.25450901 0.55793193
0.41632794 0.35399237 0.59808322
0.33406459 0.32486804 0.63591578
0.37424960 0.53530542 0.32132856
0.41351581 0.42827006 0.33251991
0.32429641 0.43507746 0.31958113
0.54547900 0.56070793 0.51931569
position of ions in cartesian coordinates (Angst):
7.25707460 7.11006675 7.11596205
8.63510060 7.66097325 7.74264945
6.77060420 5.57219310 7.58834655
11.14054580 7.46916930 7.33770840
5.67925980 8.16392355 7.53351825
7.36360020 4.86563715 8.67036240
7.37338860 7.01283270 5.22132660
11.12203200 6.57012570 7.94372085
10.97766060 7.35304335 6.26292270
13.42415120 7.73033025 7.35920400
4.83112600 7.64488320 7.05714810
5.49728440 8.21140365 8.61649305
5.76085420 9.18154335 7.12645680
7.51858060 3.81763515 8.36897895
8.32655880 5.30988555 8.97124830
6.68129180 4.87302060 9.53873670
7.48499200 8.02958130 4.81992840
8.27031620 6.42405090 4.98779865
6.48592820 6.52616190 4.79371695
10.90958000 8.41061895 7.78973535
--------------------------------------------------------------------------------------------------------
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 349494. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1812. 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 1493
Maximum index for augmentation-charges 2271 (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) : 0.3668410E+03 (-0.9199493E+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 = 2382.91354722
-Hartree energ DENC = -3624.17944627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 126.65168209
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.04591582
eigenvalues EBANDS = -250.11057493
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.84096507 eV
energy without entropy = 366.88688089 energy(sigma->0) = 366.85627034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.2853542E+03 (-0.2727212E+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 = 2382.91354722
-Hartree energ DENC = -3624.17944627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 126.65168209
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.03480221
eigenvalues EBANDS = -535.47585911
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 81.48679450 eV
energy without entropy = 81.52159671 energy(sigma->0) = 81.49839524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.1664169E+03 (-0.1649710E+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 = 2382.91354722
-Hartree energ DENC = -3624.17944627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 126.65168209
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.05641241
eigenvalues EBANDS = -701.87117804
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -84.93013463 eV
energy without entropy = -84.87372222 energy(sigma->0) = -84.91133049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.2688463E+02 (-0.2679805E+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 = 2382.91354722
-Hartree energ DENC = -3624.17944627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 126.65168209
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -728.75580298
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -111.81476612 eV
energy without entropy = -111.75834716 energy(sigma->0) = -111.79595980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.7540921E+00 (-0.7524845E+00)
number of electron 45.0000005 magnetization
augmentation part 2.1235494 magnetization
Broyden mixing:
rms(total) = 0.20194E+01 rms(broyden)= 0.20182E+01
rms(prec ) = 0.22389E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2382.91354722
-Hartree energ DENC = -3624.17944627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 126.65168209
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -729.50989510
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -112.56885824 eV
energy without entropy = -112.51243928 energy(sigma->0) = -112.55005192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) : 0.1094198E+02 (-0.5968405E+01)
number of electron 44.9999989 magnetization
augmentation part 1.6018345 magnetization
Broyden mixing:
rms(total) = 0.12395E+01 rms(broyden)= 0.12378E+01
rms(prec ) = 0.13345E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8155
0.8155
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2382.91354722
-Hartree energ DENC = -3737.93806686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 132.54743160
PAW double counting = 2070.46365245 -2060.00988973
entropy T*S EENTRO = -0.04859698
eigenvalues EBANDS = -609.56371915
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.62687475 eV
energy without entropy = -101.57827776 energy(sigma->0) = -101.61067575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) : 0.1195089E+01 (-0.2284492E+01)
number of electron 45.0000004 magnetization
augmentation part 1.7139278 magnetization
Broyden mixing:
rms(total) = 0.80167E+00 rms(broyden)= 0.79976E+00
rms(prec ) = 0.88171E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8789
1.1692 0.5886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2382.91354722
-Hartree energ DENC = -3745.79015033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.56560815
PAW double counting = 2568.92045330 -2558.33388471
entropy T*S EENTRO = -0.03375409
eigenvalues EBANDS = -601.68237192
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.43178567 eV
energy without entropy = -100.39803158 energy(sigma->0) = -100.42053431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) : 0.6590837E+00 (-0.1253340E+01)
number of electron 45.0000001 magnetization
augmentation part 1.7367883 magnetization
Broyden mixing:
rms(total) = 0.49258E+00 rms(broyden)= 0.49175E+00
rms(prec ) = 0.55312E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9929
1.8012 0.6244 0.5530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2382.91354722
-Hartree energ DENC = -3761.95891710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 134.79651717
PAW double counting = 2978.13042006 -2967.57554056
entropy T*S EENTRO = -0.05581103
eigenvalues EBANDS = -586.03168441
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.77270194 eV
energy without entropy = -99.71689091 energy(sigma->0) = -99.75409826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) : 0.4641276E+00 (-0.3540434E+00)
number of electron 44.9999995 magnetization
augmentation part 1.6477067 magnetization
Broyden mixing:
rms(total) = 0.34680E+00 rms(broyden)= 0.34580E+00
rms(prec ) = 0.38336E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0694
1.9241 1.3005 0.5264 0.5264
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2382.91354722
-Hartree energ DENC = -3789.73507437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 136.26070060
PAW double counting = 3425.72075066 -3415.25460291
entropy T*S EENTRO = -0.04032334
eigenvalues EBANDS = -559.18233887
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.30857429 eV
energy without entropy = -99.26825095 energy(sigma->0) = -99.29513318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) : 0.1297050E+00 (-0.2407867E+00)
number of electron 45.0000002 magnetization
augmentation part 1.7094420 magnetization
Broyden mixing:
rms(total) = 0.21092E+00 rms(broyden)= 0.20986E+00
rms(prec ) = 0.26844E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0318
2.1666 1.3139 0.7177 0.4805 0.4805
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2382.91354722
-Hartree energ DENC = -3794.27450217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 136.64064963
PAW double counting = 3537.93354410 -3527.41420964
entropy T*S EENTRO = -0.04321466
eigenvalues EBANDS = -554.94345049
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.17886930 eV
energy without entropy = -99.13565464 energy(sigma->0) = -99.16446441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) : 0.7146846E-01 (-0.1005677E+00)
number of electron 45.0000000 magnetization
augmentation part 1.6697025 magnetization
Broyden mixing:
rms(total) = 0.11891E+00 rms(broyden)= 0.11838E+00
rms(prec ) = 0.14153E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0354
2.1728 1.4376 0.8084 0.8084 0.4927 0.4927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2382.91354722
-Hartree energ DENC = -3802.60496241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 136.92737896
PAW double counting = 3605.27247496 -3594.75075678
entropy T*S EENTRO = -0.03487989
eigenvalues EBANDS = -546.83896962
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.10740084 eV
energy without entropy = -99.07252095 energy(sigma->0) = -99.09577421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) : 0.1081100E-01 (-0.4807926E-01)
number of electron 44.9999998 magnetization
augmentation part 1.6690491 magnetization
Broyden mixing:
rms(total) = 0.94974E-01 rms(broyden)= 0.94396E-01
rms(prec ) = 0.10946E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9673
2.1659 1.5114 0.9041 0.9041 0.4847 0.4847 0.3162
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2382.91354722
-Hartree energ DENC = -3805.49028998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.00798163
PAW double counting = 3603.11870234 -3592.57815189
entropy T*S EENTRO = -0.03079753
eigenvalues EBANDS = -544.04634833
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.09658984 eV
energy without entropy = -99.06579231 energy(sigma->0) = -99.08632400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) : 0.6491859E-02 (-0.2647025E-02)
number of electron 44.9999999 magnetization
augmentation part 1.6748770 magnetization
Broyden mixing:
rms(total) = 0.84473E-01 rms(broyden)= 0.84452E-01
rms(prec ) = 0.99410E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0562
2.1062 2.1062 1.2066 0.6528 0.6528 0.6738 0.5254 0.5254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2382.91354722
-Hartree energ DENC = -3807.54562679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.05050957
PAW double counting = 3600.11338375 -3589.56082836
entropy T*S EENTRO = -0.02955202
eigenvalues EBANDS = -542.04029807
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.09009798 eV
energy without entropy = -99.06054596 energy(sigma->0) = -99.08024731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) : 0.1333651E-01 (-0.5893017E-02)
number of electron 44.9999999 magnetization
augmentation part 1.6762938 magnetization
Broyden mixing:
rms(total) = 0.23087E-01 rms(broyden)= 0.22899E-01
rms(prec ) = 0.32651E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1087
2.3891 2.3891 1.2275 0.8552 0.8552 0.6457 0.5639 0.5639 0.4883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2382.91354722
-Hartree energ DENC = -3812.23541080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.14906935
PAW double counting = 3591.91000419 -3581.34823952
entropy T*S EENTRO = -0.02634690
eigenvalues EBANDS = -537.44815172
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.07676147 eV
energy without entropy = -99.05041457 energy(sigma->0) = -99.06797917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) :-0.1128752E-02 (-0.1645825E-02)
number of electron 44.9999999 magnetization
augmentation part 1.6703097 magnetization
Broyden mixing:
rms(total) = 0.17467E-01 rms(broyden)= 0.17349E-01
rms(prec ) = 0.24539E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1855
2.9496 2.4296 1.2710 1.2710 0.8459 0.8459 0.5662 0.5662 0.6246 0.4853
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2382.91354722
-Hartree energ DENC = -3815.72815691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.22102259
PAW double counting = 3587.93809103 -3577.37467396
entropy T*S EENTRO = -0.02285926
eigenvalues EBANDS = -534.03362766
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.07789023 eV
energy without entropy = -99.05503096 energy(sigma->0) = -99.07027047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.3695364E-02 (-0.1711869E-02)
number of electron 44.9999999 magnetization
augmentation part 1.6706858 magnetization
Broyden mixing:
rms(total) = 0.25297E-01 rms(broyden)= 0.25226E-01
rms(prec ) = 0.30033E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2303
3.4082 2.4427 1.5562 1.1665 1.0207 0.8317 0.8317 0.6825 0.4797 0.5568
0.5568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2382.91354722
-Hartree energ DENC = -3818.02324390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.24512396
PAW double counting = 3581.37749127 -3570.80910687
entropy T*S EENTRO = -0.02228307
eigenvalues EBANDS = -531.77188090
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.08158559 eV
energy without entropy = -99.05930252 energy(sigma->0) = -99.07415790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.3414551E-02 (-0.1655291E-02)
number of electron 44.9999999 magnetization
augmentation part 1.6702331 magnetization
Broyden mixing:
rms(total) = 0.15374E-01 rms(broyden)= 0.15284E-01
rms(prec ) = 0.19522E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3283
4.2573 2.5243 2.2008 1.0181 0.9740 0.9740 0.8434 0.8434 0.7214 0.5527
0.5527 0.4773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2382.91354722
-Hartree energ DENC = -3819.61996236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.26391619
PAW double counting = 3579.57340701 -3569.00683082
entropy T*S EENTRO = -0.02080140
eigenvalues EBANDS = -530.19704270
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.08500014 eV
energy without entropy = -99.06419874 energy(sigma->0) = -99.07806634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) :-0.6196263E-02 (-0.3865915E-03)
number of electron 44.9999999 magnetization
augmentation part 1.6714501 magnetization
Broyden mixing:
rms(total) = 0.53468E-02 rms(broyden)= 0.53213E-02
rms(prec ) = 0.68788E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3531
5.0256 2.4973 2.1641 1.2829 1.0103 1.0103 0.8010 0.8010 0.7066 0.7066
0.5534 0.5534 0.4774
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2382.91354722
-Hartree energ DENC = -3821.30325739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.27620570
PAW double counting = 3579.02172047 -3568.45448263
entropy T*S EENTRO = -0.02079913
eigenvalues EBANDS = -528.53289736
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.09119640 eV
energy without entropy = -99.07039727 energy(sigma->0) = -99.08426336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 94
total energy-change (2. order) :-0.2491458E-02 (-0.4618356E-04)
number of electron 44.9999999 magnetization
augmentation part 1.6718832 magnetization
Broyden mixing:
rms(total) = 0.42741E-02 rms(broyden)= 0.42633E-02
rms(prec ) = 0.55887E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4237
5.3588 2.8024 2.1607 1.6580 1.1533 1.1533 0.9613 0.8041 0.8041 0.7457
0.7457 0.5532 0.5532 0.4775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2382.91354722
-Hartree energ DENC = -3821.64364496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.27379291
PAW double counting = 3578.11598775 -3567.54769045
entropy T*S EENTRO = -0.02090834
eigenvalues EBANDS = -528.19353870
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.09368786 eV
energy without entropy = -99.07277952 energy(sigma->0) = -99.08671842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) :-0.5011401E-02 (-0.5674684E-04)
number of electron 44.9999999 magnetization
augmentation part 1.6714831 magnetization
Broyden mixing:
rms(total) = 0.20432E-02 rms(broyden)= 0.20411E-02
rms(prec ) = 0.27149E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5583
6.7658 3.3338 2.3073 2.0713 1.1390 1.1390 1.0152 1.0152 0.7950 0.7950
0.7072 0.7072 0.5533 0.5533 0.4774
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2382.91354722
-Hartree energ DENC = -3821.89681793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.26612289
PAW double counting = 3579.33550936 -3568.76746479
entropy T*S EENTRO = -0.02086378
eigenvalues EBANDS = -527.93749895
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.09869926 eV
energy without entropy = -99.07783548 energy(sigma->0) = -99.09174467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.1882832E-02 (-0.1702560E-04)
number of electron 44.9999999 magnetization
augmentation part 1.6712553 magnetization
Broyden mixing:
rms(total) = 0.14399E-02 rms(broyden)= 0.14334E-02
rms(prec ) = 0.18484E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5962
7.1212 3.7075 2.2659 2.2659 1.2571 1.1231 1.1231 1.0101 1.0101 0.8046
0.8046 0.7311 0.7311 0.5532 0.5532 0.4775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2382.91354722
-Hartree energ DENC = -3822.10127459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.26532689
PAW double counting = 3579.96483420 -3569.39660120
entropy T*S EENTRO = -0.02097185
eigenvalues EBANDS = -527.73420949
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.10058210 eV
energy without entropy = -99.07961025 energy(sigma->0) = -99.09359148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.1016952E-02 (-0.7028313E-05)
number of electron 44.9999999 magnetization
augmentation part 1.6712742 magnetization
Broyden mixing:
rms(total) = 0.86873E-03 rms(broyden)= 0.86779E-03
rms(prec ) = 0.11052E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6852
7.7727 4.3089 2.4743 2.4743 1.5274 1.5274 1.0465 1.0465 0.7990 0.7990
0.9912 0.4775 0.5532 0.5532 0.8295 0.7343 0.7343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2382.91354722
-Hartree energ DENC = -3822.08628249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.26249731
PAW double counting = 3579.70216908 -3569.13394560
entropy T*S EENTRO = -0.02103051
eigenvalues EBANDS = -527.74732077
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.10159905 eV
energy without entropy = -99.08056854 energy(sigma->0) = -99.09458888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.5734560E-03 (-0.4281260E-05)
number of electron 44.9999999 magnetization
augmentation part 1.6712297 magnetization
Broyden mixing:
rms(total) = 0.59697E-03 rms(broyden)= 0.59489E-03
rms(prec ) = 0.75461E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7074
8.1567 4.4935 2.4982 2.4982 2.1169 1.0728 1.0728 1.1673 1.1673 0.8006
0.8006 0.9290 0.9290 0.4775 0.5532 0.5532 0.7232 0.7232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2382.91354722
-Hartree energ DENC = -3822.10609118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.26195089
PAW double counting = 3579.62970677 -3569.06149417
entropy T*S EENTRO = -0.02101190
eigenvalues EBANDS = -527.72754685
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.10217250 eV
energy without entropy = -99.08116060 energy(sigma->0) = -99.09516853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.1657529E-03 (-0.8338830E-06)
number of electron 44.9999999 magnetization
augmentation part 1.6711091 magnetization
Broyden mixing:
rms(total) = 0.41049E-03 rms(broyden)= 0.40971E-03
rms(prec ) = 0.53437E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7731
8.5735 4.9776 3.0441 2.4532 1.9450 1.6156 1.2574 1.2574 1.0973 1.0973
0.7992 0.7992 0.4775 0.5532 0.5532 0.8702 0.8702 0.7238 0.7238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2382.91354722
-Hartree energ DENC = -3822.12323826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.26252839
PAW double counting = 3579.70612891 -3569.13808795
entropy T*S EENTRO = -0.02100143
eigenvalues EBANDS = -527.71098185
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.10233826 eV
energy without entropy = -99.08133682 energy(sigma->0) = -99.09533778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 68
total energy-change (2. order) :-0.1378228E-03 (-0.8858451E-06)
number of electron 44.9999999 magnetization
augmentation part 1.6711600 magnetization
Broyden mixing:
rms(total) = 0.25511E-03 rms(broyden)= 0.25400E-03
rms(prec ) = 0.30202E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7567
8.5835 5.1760 2.9585 2.3199 1.9722 1.9722 1.1246 1.1246 1.1799 1.1799
1.1421 0.8001 0.8001 0.4775 0.5532 0.5532 0.8844 0.8844 0.7242 0.7242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2382.91354722
-Hartree energ DENC = -3822.11090511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.26187616
PAW double counting = 3579.59768858 -3569.02954359
entropy T*S EENTRO = -0.02098348
eigenvalues EBANDS = -527.72292257
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.10247608 eV
energy without entropy = -99.08149260 energy(sigma->0) = -99.09548159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 64
total energy-change (2. order) :-0.3014789E-04 (-0.1702916E-06)
number of electron 44.9999999 magnetization
augmentation part 1.6711438 magnetization
Broyden mixing:
rms(total) = 0.33665E-03 rms(broyden)= 0.33621E-03
rms(prec ) = 0.39736E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8243
8.7880 5.5471 3.5060 2.5666 2.2906 1.6828 1.6828 1.3849 1.3849 1.1023
1.1023 0.7993 0.7993 0.4775 0.5532 0.5532 0.8846 0.8846 0.7258 0.7258
0.8688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2382.91354722
-Hartree energ DENC = -3822.11474596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.26188613
PAW double counting = 3579.62546596 -3569.05731806
entropy T*S EENTRO = -0.02098402
eigenvalues EBANDS = -527.71912422
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.10250623 eV
energy without entropy = -99.08152221 energy(sigma->0) = -99.09551155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 64
total energy-change (2. order) :-0.4234792E-04 (-0.2985106E-06)
number of electron 44.9999999 magnetization
augmentation part 1.6712125 magnetization
Broyden mixing:
rms(total) = 0.14660E-03 rms(broyden)= 0.14560E-03
rms(prec ) = 0.16523E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8014
8.8483 5.6562 3.7623 2.5182 2.3590 1.6783 1.6783 1.3642 1.3642 1.1233
1.1233 0.7995 0.7995 0.4775 0.5532 0.5532 0.9254 0.9254 0.8960 0.7230
0.7230 0.7798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2382.91354722
-Hartree energ DENC = -3822.11360483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.26168160
PAW double counting = 3579.54790769 -3568.97972782
entropy T*S EENTRO = -0.02099676
eigenvalues EBANDS = -527.72012239
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.10254857 eV
energy without entropy = -99.08155181 energy(sigma->0) = -99.09554965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 56
total energy-change (2. order) :-0.6881879E-05 (-0.5065548E-07)
number of electron 44.9999999 magnetization
augmentation part 1.6712125 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2382.91354722
-Hartree energ DENC = -3822.11609857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.26178262
PAW double counting = 3579.56378730 -3568.99562851
entropy T*S EENTRO = -0.02099428
eigenvalues EBANDS = -527.71771795
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.10255546 eV
energy without entropy = -99.08156118 energy(sigma->0) = -99.09555736
--------------------------------------------------------------------------------------------------------
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 -93.2816 2 -78.9743 3 -80.3815 4 -59.9150 5 -58.4645
6 -59.5128 7 -58.2976 8 -42.5361 9 -42.5380 10 -40.8226
11 -41.9693 12 -41.9397 13 -41.9487 14 -41.8443 15 -41.7227
16 -41.8512 17 -41.9273 18 -41.9305 19 -41.9115 20 -42.4834
E-fermi : -5.8751 XC(G=0): -0.6225 alpha+bet : -0.2554
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0374 2.00000
2 -22.1623 2.00000
3 -17.4849 2.00000
4 -17.0306 2.00000
5 -16.8322 2.00000
6 -16.5189 2.00000
7 -12.3136 2.00000
8 -10.7738 2.00000
9 -10.7578 2.00000
10 -10.5403 2.00000
11 -10.4607 2.00000
12 -10.2152 2.00000
13 -9.9980 2.00000
14 -9.6842 2.00000
15 -9.6755 2.00000
16 -9.4363 2.00000
17 -8.0155 2.00000
18 -7.7675 2.00000
19 -7.2651 2.00000
20 -6.5665 2.00001
21 -6.2529 2.02248
22 -6.1241 2.07079
23 -5.8640 0.90672
24 -3.3346 -0.00000
25 -0.6025 -0.00000
26 -0.1067 0.00000
27 -0.0196 0.00000
28 0.2255 0.00000
29 0.3016 0.00000
30 0.4076 0.00000
31 0.4832 0.00000
32 0.5917 0.00000
33 0.6485 0.00000
34 0.7408 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
19.587 27.335 -0.007 0.001 -0.010 -0.014 0.002 -0.019
27.335 38.151 -0.010 0.001 -0.014 -0.019 0.003 -0.026
-0.007 -0.010 4.350 -0.000 0.001 8.115 -0.000 0.003
0.001 0.001 -0.000 4.349 0.001 -0.000 8.112 0.002
-0.010 -0.014 0.001 0.001 4.350 0.003 0.002 8.114
-0.014 -0.019 8.115 -0.000 0.003 15.148 -0.001 0.005
0.002 0.003 -0.000 8.112 0.002 -0.001 15.143 0.003
-0.019 -0.026 0.003 0.002 8.114 0.005 0.003 15.146
total augmentation occupancy for first ion, spin component: 1
10.118 -5.021 -0.620 0.888 1.121 0.258 -0.392 -0.495
-5.021 2.685 0.480 -0.627 -0.706 -0.181 0.261 0.305
-0.620 0.480 4.835 -0.016 0.967 -1.512 0.023 -0.421
0.888 -0.627 -0.016 4.246 0.559 0.023 -1.182 -0.227
1.121 -0.706 0.967 0.559 5.381 -0.419 -0.228 -1.674
0.258 -0.181 -1.512 0.023 -0.419 0.495 -0.011 0.173
-0.392 0.261 0.023 -1.182 -0.228 -0.011 0.347 0.092
-0.495 0.305 -0.421 -0.227 -1.674 0.173 0.092 0.551
------------------------ 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 667.09168 926.57488 789.24634 77.54536 -296.42537 92.42865
Hartree 1156.94903 1381.95953 1283.22436 57.08887 -215.36572 39.62549
E(xc) -171.33062 -170.98461 -171.22065 0.05438 -0.29124 0.22508
Local -2272.07320 -2746.01983 -2515.04226 -132.78715 505.18688 -126.28751
n-local -59.03738 -65.31867 -62.21599 -0.34920 -0.23715 0.45872
augment 7.89666 8.28128 7.74476 0.20622 0.22479 -0.04983
Kinetic 658.88105 661.60575 664.25106 -2.05908 7.00804 -6.53418
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.9372709 -2.2161591 -2.3268670 -0.3006058 0.1002197 -0.1335883
in kB -3.5380600 -0.7890400 -0.8284564 -0.1070275 0.0356821 -0.0475627
external PRESSURE = -1.7185188 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
-----------------------------------------------------------------------------------------------
0.495E+02 -.569E+02 0.445E+02 -.447E+02 0.592E+02 -.441E+02 -.470E+01 -.228E+01 -.392E+00 0.143E-02 0.140E-02 0.759E-04
-.144E+03 -.133E+03 -.928E+02 0.169E+03 0.147E+03 0.108E+03 -.259E+02 -.139E+02 -.150E+02 0.141E-02 0.398E-03 -.215E-03
0.156E+03 0.138E+03 0.603E+02 -.181E+03 -.147E+03 -.813E+02 0.253E+02 0.860E+01 0.210E+02 0.805E-03 0.853E-04 0.533E-03
-.132E+03 -.118E+02 0.566E+01 0.131E+03 0.122E+02 -.516E+01 0.223E+01 -.720E+00 -.901E+00 0.856E-03 0.148E-03 0.303E-04
0.108E+03 -.876E+02 -.218E+02 -.106E+03 0.871E+02 0.217E+02 -.107E+01 0.424E+00 0.554E-01 -.452E-04 0.645E-03 0.110E-03
-.337E+02 0.146E+03 -.142E+03 0.367E+02 -.150E+03 0.147E+03 -.307E+01 0.325E+01 -.500E+01 0.131E-02 -.788E-03 0.152E-02
0.804E+01 -.619E+01 0.140E+03 -.843E+01 0.624E+01 -.139E+03 0.407E+00 -.555E-01 -.143E+01 0.545E-03 0.318E-03 -.641E-03
-.274E+02 0.451E+02 -.316E+02 0.274E+02 -.501E+02 0.351E+02 0.152E+00 0.499E+01 -.338E+01 0.169E-03 0.193E-03 -.100E-03
-.199E+02 0.316E+01 0.572E+02 0.193E+02 -.368E+01 -.629E+02 0.923E+00 0.611E+00 0.575E+01 0.186E-03 0.483E-04 0.193E-03
-.289E+02 -.342E+01 -.169E+00 0.273E+02 0.323E+01 0.109E+00 -.397E+00 -.523E-01 -.125E-01 -.147E-03 -.207E-04 -.120E-05
0.705E+02 0.106E+02 0.221E+02 -.746E+02 -.132E+02 -.244E+02 0.421E+01 0.253E+01 0.230E+01 -.135E-03 0.816E-04 -.517E-04
0.316E+02 -.200E+02 -.634E+02 -.324E+02 0.202E+02 0.688E+02 0.940E+00 -.259E+00 -.540E+01 0.807E-05 0.126E-03 0.166E-03
0.160E+02 -.697E+02 0.175E+02 -.155E+02 0.747E+02 -.195E+02 -.375E+00 -.510E+01 0.200E+01 0.600E-04 0.180E-03 -.333E-04
-.114E+02 0.798E+02 0.163E+01 0.121E+02 -.852E+02 -.315E+01 -.791E+00 0.533E+01 0.152E+01 0.156E-03 -.155E-03 0.119E-03
-.579E+02 0.455E+01 -.428E+02 0.629E+02 -.226E+01 0.443E+02 -.493E+01 -.229E+01 -.156E+01 0.258E-03 0.421E-04 0.129E-03
0.382E+02 0.193E+02 -.684E+02 -.416E+02 -.193E+02 0.728E+02 0.340E+01 -.204E-01 -.436E+01 0.896E-04 -.740E-04 0.225E-03
-.433E+01 -.567E+02 0.477E+02 0.491E+01 0.617E+02 -.497E+02 -.574E+00 -.505E+01 0.202E+01 0.112E-03 0.137E-03 -.731E-04
-.473E+02 0.329E+02 0.428E+02 0.517E+02 -.359E+02 -.441E+02 -.446E+01 0.293E+01 0.117E+01 0.210E-03 0.970E-05 -.775E-04
0.497E+02 0.256E+02 0.502E+02 -.540E+02 -.281E+02 -.523E+02 0.440E+01 0.244E+01 0.215E+01 0.274E-05 0.121E-04 -.169E-03
-.176E+02 -.562E+02 -.245E+02 0.162E+02 0.623E+02 0.275E+02 0.152E+01 -.555E+01 -.268E+01 0.165E-03 -.142E-03 -.685E-04
-----------------------------------------------------------------------------------------------
0.279E+01 0.416E+01 0.210E+01 0.213E-13 -.426E-13 0.320E-13 -.281E+01 -.416E+01 -.211E+01 0.744E-02 0.265E-02 0.167E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.25707 7.11007 7.11596 0.034854 0.021985 -0.004554
8.63510 7.66097 7.74265 -0.159188 0.068948 0.048253
6.77060 5.57219 7.58835 0.046082 0.058158 -0.009536
11.14055 7.46917 7.33771 0.923720 -0.303808 -0.406846
5.67926 8.16392 7.53352 0.119891 -0.021185 -0.005963
7.36360 4.86564 8.67036 0.005890 -0.007581 0.008322
7.37339 7.01283 5.22133 0.020154 -0.011298 0.024642
11.12203 6.57013 7.94372 0.170894 -0.024589 0.126046
10.97766 7.35304 6.26292 0.281864 0.091845 0.102359
13.42415 7.73033 7.35920 -1.945144 -0.243482 -0.072039
4.83113 7.64488 7.05715 0.126054 -0.011339 0.009077
5.49728 8.21140 8.61649 0.140434 -0.031073 -0.024410
5.76085 9.18154 7.12646 0.122830 -0.046541 0.011346
7.51858 3.81764 8.36898 -0.000458 -0.018018 -0.001993
8.32656 5.30989 8.97125 -0.006757 -0.001692 -0.005360
6.68129 4.87302 9.53874 -0.007887 -0.010076 0.007007
7.48499 8.02958 4.81993 0.002748 -0.024476 -0.007062
8.27032 6.42405 4.98780 -0.002561 -0.014663 -0.103154
6.48593 6.52616 4.79372 0.010091 0.004737 0.035392
10.90958 8.41062 7.78974 0.116491 0.524150 0.268472
-----------------------------------------------------------------------------------
total drift: -0.015328 0.010021 -0.006010
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -99.1025554561 eV
energy without entropy= -99.0815611758 energy(sigma->0) = -99.09555736
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.676 0.968 0.322 1.966
2 1.277 2.785 0.006 4.068
3 1.245 2.914 0.012 4.172
4 0.713 1.336 0.017 2.065
5 0.674 1.471 0.017 2.162
6 0.667 1.452 0.040 2.159
7 0.674 1.488 0.017 2.179
8 0.164 0.002 0.000 0.166
9 0.162 0.002 0.000 0.164
10 0.099 0.000 0.000 0.099
11 0.161 0.002 0.000 0.163
12 0.161 0.002 0.000 0.164
13 0.162 0.002 0.000 0.164
14 0.166 0.002 0.000 0.168
15 0.165 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 0.162 0.002 0.000 0.164
19 0.162 0.002 0.000 0.164
20 0.165 0.003 0.000 0.168
--------------------------------------------------
tot 7.98 12.44 0.43 20.86
total amount of memory used by VASP MPI-rank0 349494. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1812. 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): 80.121
User time (sec): 73.676
System time (sec): 6.445
Elapsed time (sec): 83.630
Maximum memory used (kb): 1147760.
Average memory used (kb): N/A
Minor page faults: 166751
Major page faults: 0
Voluntary context switches: 7176