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 2024.08.22 19:20:41
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 0.354 0.477 0.475- 2 1.62 3 1.67 5 1.89 7 1.90
2 0.417 0.524 0.524- 1 1.62
3 0.338 0.372 0.505- 6 1.41 1 1.67
4 0.545 0.487 0.495- 20 0.88 8 0.99 9 1.07
5 0.277 0.545 0.500- 11 1.09 12 1.10 13 1.10 1 1.89
6 0.368 0.325 0.577- 14 1.10 16 1.10 15 1.10 3 1.41
7 0.368 0.470 0.350- 18 1.09 19 1.10 17 1.10 1 1.90
8 0.557 0.428 0.519- 4 0.99
9 0.554 0.487 0.425- 4 1.07
10 0.686 0.523 0.474-
11 0.233 0.514 0.469- 5 1.09
12 0.270 0.549 0.572- 5 1.10
13 0.285 0.613 0.473- 5 1.10
14 0.375 0.256 0.556- 6 1.10
15 0.416 0.355 0.596- 6 1.10
16 0.334 0.326 0.635- 6 1.10
17 0.374 0.537 0.323- 7 1.10
18 0.414 0.431 0.337- 7 1.09
19 0.325 0.436 0.319- 7 1.10
20 0.525 0.538 0.508- 4 0.88
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)
0.354462510 0.476981600 0.475104310
0.417332730 0.523834820 0.524323850
0.337672370 0.372420410 0.505399810
0.544951340 0.487237510 0.494759990
0.277244110 0.545250390 0.499784700
0.367636140 0.325457820 0.576790710
0.368318270 0.469537810 0.350263760
0.557294970 0.428307610 0.519417510
0.553989690 0.486582440 0.424691300
0.686168560 0.522708930 0.474325580
0.233499680 0.514160470 0.469190380
0.269918020 0.549298240 0.572068090
0.284537650 0.612729930 0.473095390
0.375022580 0.255893390 0.556188570
0.415863140 0.355136720 0.596355910
0.334198130 0.325634360 0.635064570
0.373926440 0.536834770 0.322508120
0.413586600 0.430840720 0.336641150
0.325347120 0.436185230 0.319420950
0.525031410 0.537665730 0.507791010
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)
0.35446251 0.47698160 0.47510431
0.41733273 0.52383482 0.52432385
0.33767237 0.37242041 0.50539981
0.54495134 0.48723751 0.49475999
0.27724411 0.54525039 0.49978470
0.36763614 0.32545782 0.57679071
0.36831827 0.46953781 0.35026376
0.55729497 0.42830761 0.51941751
0.55398969 0.48658244 0.42469130
0.68616856 0.52270893 0.47432558
0.23349968 0.51416047 0.46919038
0.26991802 0.54929824 0.57206809
0.28453765 0.61272993 0.47309539
0.37502258 0.25589339 0.55618857
0.41586314 0.35513672 0.59635591
0.33419813 0.32563436 0.63506457
0.37392644 0.53683477 0.32250812
0.41358660 0.43084072 0.33664115
0.32534712 0.43618523 0.31942095
0.52503141 0.53766573 0.50779101
position of ions in cartesian coordinates (Angst):
7.08925020 7.15472400 7.12656465
8.34665460 7.85752230 7.86485775
6.75344740 5.58630615 7.58099715
10.89902680 7.30856265 7.42139985
5.54488220 8.17875585 7.49677050
7.35272280 4.88186730 8.65186065
7.36636540 7.04306715 5.25395640
11.14589940 6.42461415 7.79126265
11.07979380 7.29873660 6.37036950
13.72337120 7.84063395 7.11488370
4.66999360 7.71240705 7.03785570
5.39836040 8.23947360 8.58102135
5.69075300 9.19094895 7.09643085
7.50045160 3.83840085 8.34282855
8.31726280 5.32705080 8.94533865
6.68396260 4.88451540 9.52596855
7.47852880 8.05252155 4.83762180
8.27173200 6.46261080 5.04961725
6.50694240 6.54277845 4.79131425
10.50062820 8.06498595 7.61686515
--------------------------------------------------------------------------------------------------------
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 349496. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1814. 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 1492
Maximum index for augmentation-charges 2266 (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) : 0.3771368E+03 (-0.9237228E+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 = 2417.47930480
-Hartree energ DENC = -3644.62538375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.16147203
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.03930801
eigenvalues EBANDS = -254.45097504
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 377.13678280 eV
energy without entropy = 377.17609081 energy(sigma->0) = 377.14988547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.2943348E+03 (-0.2793278E+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 = 2417.47930480
-Hartree energ DENC = -3644.62538375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.16147203
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.01238648
eigenvalues EBANDS = -548.81267195
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 82.80200742 eV
energy without entropy = 82.81439390 energy(sigma->0) = 82.80613625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.1705170E+03 (-0.1691630E+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 = 2417.47930480
-Hartree energ DENC = -3644.62538375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.16147203
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -719.28562468
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.71497779 eV
energy without entropy = -87.65855883 energy(sigma->0) = -87.69617147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.2389853E+02 (-0.2384857E+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 = 2417.47930480
-Hartree energ DENC = -3644.62538375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.16147203
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -743.18415620
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -111.61350932 eV
energy without entropy = -111.55709036 energy(sigma->0) = -111.59470300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.5697233E+00 (-0.5687052E+00)
number of electron 44.9999977 magnetization
augmentation part 2.1800485 magnetization
Broyden mixing:
rms(total) = 0.21498E+01 rms(broyden)= 0.21486E+01
rms(prec ) = 0.23916E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2417.47930480
-Hartree energ DENC = -3644.62538375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.16147203
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -743.75387949
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -112.18323260 eV
energy without entropy = -112.12681364 energy(sigma->0) = -112.16442628
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) : 0.1205878E+02 (-0.7847854E+01)
number of electron 44.9999990 magnetization
augmentation part 1.5714928 magnetization
Broyden mixing:
rms(total) = 0.14819E+01 rms(broyden)= 0.14801E+01
rms(prec ) = 0.16297E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7197
0.7197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2417.47930480
-Hartree energ DENC = -3767.17449684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.41514951
PAW double counting = 2131.78137615 -2121.43472036
entropy T*S EENTRO = -0.04339994
eigenvalues EBANDS = -614.15643030
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.12445027 eV
energy without entropy = -100.08105033 energy(sigma->0) = -100.10998362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) : 0.1438893E+01 (-0.4516903E+01)
number of electron 44.9999976 magnetization
augmentation part 1.8761487 magnetization
Broyden mixing:
rms(total) = 0.91505E+00 rms(broyden)= 0.91344E+00
rms(prec ) = 0.10214E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9554
1.4212 0.4896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2417.47930480
-Hartree energ DENC = -3765.25090986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 134.17227922
PAW double counting = 2584.30415382 -2573.78774887
entropy T*S EENTRO = -0.05640639
eigenvalues EBANDS = -615.55499682
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.68555739 eV
energy without entropy = -98.62915100 energy(sigma->0) = -98.66675526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) : 0.1665676E+01 (-0.9545523E+00)
number of electron 44.9999977 magnetization
augmentation part 1.6722593 magnetization
Broyden mixing:
rms(total) = 0.48559E+00 rms(broyden)= 0.48452E+00
rms(prec ) = 0.53640E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9624
1.2153 1.2153 0.4565
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2417.47930480
-Hartree energ DENC = -3806.69980997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 136.48298009
PAW double counting = 3272.62321423 -3262.33063684
entropy T*S EENTRO = -0.04904858
eigenvalues EBANDS = -574.53465207
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -97.01988163 eV
energy without entropy = -96.97083305 energy(sigma->0) = -97.00353210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) : 0.1518403E+00 (-0.5923263E+00)
number of electron 44.9999979 magnetization
augmentation part 1.7321274 magnetization
Broyden mixing:
rms(total) = 0.32754E+00 rms(broyden)= 0.32716E+00
rms(prec ) = 0.37480E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9771
1.8964 0.9215 0.4584 0.6321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2417.47930480
-Hartree energ DENC = -3808.19202706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 136.83518888
PAW double counting = 3454.90550118 -3444.51820706
entropy T*S EENTRO = -0.05397765
eigenvalues EBANDS = -573.33259118
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.86804138 eV
energy without entropy = -96.81406372 energy(sigma->0) = -96.85004883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) : 0.2384793E+00 (-0.1498199E+00)
number of electron 44.9999980 magnetization
augmentation part 1.6816686 magnetization
Broyden mixing:
rms(total) = 0.26639E+00 rms(broyden)= 0.26572E+00
rms(prec ) = 0.30354E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9994
2.0351 1.2536 0.6494 0.6494 0.4097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2417.47930480
-Hartree energ DENC = -3824.54915271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.61147849
PAW double counting = 3720.27973834 -3709.91622291
entropy T*S EENTRO = -0.02513250
eigenvalues EBANDS = -557.51834230
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.62956207 eV
energy without entropy = -96.60442958 energy(sigma->0) = -96.62118457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) : 0.3382833E-01 (-0.1766779E+00)
number of electron 44.9999978 magnetization
augmentation part 1.7304923 magnetization
Broyden mixing:
rms(total) = 0.18112E+00 rms(broyden)= 0.18034E+00
rms(prec ) = 0.23144E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9991
2.2175 1.2825 0.9053 0.6133 0.6133 0.3623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2417.47930480
-Hartree energ DENC = -3827.41239247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.83954698
PAW double counting = 3778.68235073 -3768.30088631
entropy T*S EENTRO = -0.03758192
eigenvalues EBANDS = -554.85484227
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.59573374 eV
energy without entropy = -96.55815182 energy(sigma->0) = -96.58320643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) : 0.4424538E-01 (-0.6764926E-01)
number of electron 44.9999979 magnetization
augmentation part 1.6956116 magnetization
Broyden mixing:
rms(total) = 0.12802E+00 rms(broyden)= 0.12757E+00
rms(prec ) = 0.15351E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9456
2.2047 1.3890 0.8216 0.6804 0.6804 0.4987 0.3442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2417.47930480
-Hartree energ DENC = -3834.15230002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.03551512
PAW double counting = 3822.12752892 -3811.73795867
entropy T*S EENTRO = -0.02335981
eigenvalues EBANDS = -548.28898542
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.55148836 eV
energy without entropy = -96.52812855 energy(sigma->0) = -96.54370176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) : 0.1365510E-01 (-0.3425108E-01)
number of electron 44.9999978 magnetization
augmentation part 1.7138288 magnetization
Broyden mixing:
rms(total) = 0.61590E-01 rms(broyden)= 0.61194E-01
rms(prec ) = 0.81165E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9981
2.1652 1.9406 1.0039 0.7634 0.6841 0.6841 0.4288 0.3145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2417.47930480
-Hartree energ DENC = -3833.98705106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.02595834
PAW double counting = 3817.85016522 -3807.44860433
entropy T*S EENTRO = -0.02413826
eigenvalues EBANDS = -548.44223468
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.53783326 eV
energy without entropy = -96.51369500 energy(sigma->0) = -96.52978717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) : 0.3913235E-02 (-0.5818779E-02)
number of electron 44.9999979 magnetization
augmentation part 1.7057302 magnetization
Broyden mixing:
rms(total) = 0.50006E-01 rms(broyden)= 0.49743E-01
rms(prec ) = 0.58663E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0453
2.2992 2.2992 1.1700 0.8302 0.8302 0.6007 0.6007 0.4564 0.3213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2417.47930480
-Hartree energ DENC = -3838.74209220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.12241185
PAW double counting = 3813.19503774 -3802.77756612
entropy T*S EENTRO = -0.02416109
eigenvalues EBANDS = -543.79562171
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.53392002 eV
energy without entropy = -96.50975894 energy(sigma->0) = -96.52586633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) : 0.8225586E-03 (-0.6421569E-03)
number of electron 44.9999979 magnetization
augmentation part 1.7075631 magnetization
Broyden mixing:
rms(total) = 0.40171E-01 rms(broyden)= 0.40155E-01
rms(prec ) = 0.48483E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0874
2.5313 2.5313 1.1203 1.1203 0.6761 0.6761 0.7275 0.7275 0.4451 0.3188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2417.47930480
-Hartree energ DENC = -3841.12687917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.16977951
PAW double counting = 3806.29390405 -3795.87321860
entropy T*S EENTRO = -0.02359718
eigenvalues EBANDS = -541.46115758
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.53309746 eV
energy without entropy = -96.50950029 energy(sigma->0) = -96.52523174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) :-0.8284778E-03 (-0.2851643E-02)
number of electron 44.9999979 magnetization
augmentation part 1.7036022 magnetization
Broyden mixing:
rms(total) = 0.10628E-01 rms(broyden)= 0.10437E-01
rms(prec ) = 0.16922E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1650
3.3237 2.4097 1.3166 1.3166 0.7960 0.7897 0.7897 0.6529 0.6529 0.4478
0.3191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2417.47930480
-Hartree energ DENC = -3843.98883534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.22201360
PAW double counting = 3802.35111833 -3791.92924652
entropy T*S EENTRO = -0.02075425
eigenvalues EBANDS = -538.65629327
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.53392594 eV
energy without entropy = -96.51317170 energy(sigma->0) = -96.52700786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 68
total energy-change (2. order) :-0.4935887E-02 (-0.4259851E-03)
number of electron 44.9999979 magnetization
augmentation part 1.7053364 magnetization
Broyden mixing:
rms(total) = 0.10281E-01 rms(broyden)= 0.10264E-01
rms(prec ) = 0.13964E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2487
3.6810 2.5168 1.9417 1.0729 1.0729 1.0794 0.7691 0.7691 0.6578 0.6578
0.4472 0.3191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2417.47930480
-Hartree energ DENC = -3846.34697610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.25050798
PAW double counting = 3797.17004156 -3786.74402782
entropy T*S EENTRO = -0.02113755
eigenvalues EBANDS = -536.33534140
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.53886183 eV
energy without entropy = -96.51772428 energy(sigma->0) = -96.53181598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) :-0.6722645E-02 (-0.4651680E-03)
number of electron 44.9999979 magnetization
augmentation part 1.7021415 magnetization
Broyden mixing:
rms(total) = 0.13455E-01 rms(broyden)= 0.13425E-01
rms(prec ) = 0.17026E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3365
4.8605 2.4506 2.1975 1.1283 1.1283 1.0085 1.0085 0.6566 0.6566 0.7567
0.7567 0.4472 0.3191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2417.47930480
-Hartree energ DENC = -3848.05942554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.26998127
PAW double counting = 3796.43935647 -3786.01573044
entropy T*S EENTRO = -0.02049782
eigenvalues EBANDS = -534.64733993
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.54558447 eV
energy without entropy = -96.52508666 energy(sigma->0) = -96.53875187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.3326199E-02 (-0.1502118E-03)
number of electron 44.9999979 magnetization
augmentation part 1.7040442 magnetization
Broyden mixing:
rms(total) = 0.55644E-02 rms(broyden)= 0.55473E-02
rms(prec ) = 0.68833E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4307
5.5907 2.8510 2.2379 1.6090 1.1841 1.1841 0.9079 0.9079 0.6578 0.6578
0.7380 0.7380 0.4472 0.3191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2417.47930480
-Hartree energ DENC = -3848.62873973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.26981985
PAW double counting = 3795.92503149 -3785.49996604
entropy T*S EENTRO = -0.02073864
eigenvalues EBANDS = -534.08238912
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.54891067 eV
energy without entropy = -96.52817204 energy(sigma->0) = -96.54199779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.4402769E-02 (-0.1467597E-03)
number of electron 44.9999979 magnetization
augmentation part 1.7030113 magnetization
Broyden mixing:
rms(total) = 0.65229E-02 rms(broyden)= 0.64915E-02
rms(prec ) = 0.77644E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4996
6.4283 3.1875 2.1527 2.1527 1.1541 1.1541 0.9672 0.9672 0.6580 0.6580
0.3191 0.4472 0.7826 0.7826 0.6832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2417.47930480
-Hartree energ DENC = -3848.88510641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.26251455
PAW double counting = 3796.74911791 -3786.32338086
entropy T*S EENTRO = -0.02149307
eigenvalues EBANDS = -533.82303707
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.55331344 eV
energy without entropy = -96.53182037 energy(sigma->0) = -96.54614909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.1830501E-02 (-0.5064519E-04)
number of electron 44.9999979 magnetization
augmentation part 1.7043195 magnetization
Broyden mixing:
rms(total) = 0.28848E-02 rms(broyden)= 0.28536E-02
rms(prec ) = 0.34098E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5307
6.6905 3.4967 2.2121 2.2121 1.5231 1.1770 1.1770 0.3191 0.4472 0.6577
0.6577 0.8318 0.8318 0.7688 0.7688 0.7192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2417.47930480
-Hartree energ DENC = -3848.90528719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.25840350
PAW double counting = 3797.33243190 -3786.90645110
entropy T*S EENTRO = -0.02114943
eigenvalues EBANDS = -533.80116313
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.55514394 eV
energy without entropy = -96.53399451 energy(sigma->0) = -96.54809413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) :-0.1108805E-02 (-0.3340509E-04)
number of electron 44.9999979 magnetization
augmentation part 1.7033703 magnetization
Broyden mixing:
rms(total) = 0.31784E-02 rms(broyden)= 0.31692E-02
rms(prec ) = 0.40567E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6159
7.5635 3.8816 2.3860 2.3860 1.7555 1.1694 1.1694 1.2081 0.3191 0.4472
0.6579 0.6579 0.8417 0.8417 0.7630 0.7630 0.6587
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2417.47930480
-Hartree energ DENC = -3849.00104161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.25846765
PAW double counting = 3797.57758094 -3787.15227201
entropy T*S EENTRO = -0.02107816
eigenvalues EBANDS = -533.70598107
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.55625275 eV
energy without entropy = -96.53517458 energy(sigma->0) = -96.54922669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.6508928E-03 (-0.1965345E-04)
number of electron 44.9999979 magnetization
augmentation part 1.7040467 magnetization
Broyden mixing:
rms(total) = 0.11228E-02 rms(broyden)= 0.10999E-02
rms(prec ) = 0.13750E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6676
8.2028 4.3305 2.6443 2.4275 1.5998 1.5998 1.1499 1.1499 0.3191 0.4472
0.6579 0.6579 0.9614 0.8544 0.8544 0.7538 0.7538 0.6519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2417.47930480
-Hartree energ DENC = -3848.97330767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.25633365
PAW double counting = 3797.38313932 -3786.95775159
entropy T*S EENTRO = -0.02110326
eigenvalues EBANDS = -533.73228561
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.55690364 eV
energy without entropy = -96.53580038 energy(sigma->0) = -96.54986922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 64
total energy-change (2. order) :-0.2740252E-03 (-0.1739439E-05)
number of electron 44.9999979 magnetization
augmentation part 1.7039831 magnetization
Broyden mixing:
rms(total) = 0.43180E-03 rms(broyden)= 0.43147E-03
rms(prec ) = 0.56274E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7105
8.3717 4.8288 2.5458 2.5458 1.9366 1.9366 1.1586 1.1586 1.1182 0.3191
0.4472 0.6579 0.6579 0.9471 0.8509 0.8509 0.7545 0.7545 0.6588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2417.47930480
-Hartree energ DENC = -3848.96362409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.25549471
PAW double counting = 3797.25563058 -3786.83026132
entropy T*S EENTRO = -0.02112656
eigenvalues EBANDS = -533.74136249
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.55717767 eV
energy without entropy = -96.53605110 energy(sigma->0) = -96.55013548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 64
total energy-change (2. order) :-0.1451478E-03 (-0.1058494E-05)
number of electron 44.9999979 magnetization
augmentation part 1.7038877 magnetization
Broyden mixing:
rms(total) = 0.34001E-03 rms(broyden)= 0.33770E-03
rms(prec ) = 0.44527E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7387
8.4809 5.3292 2.9529 2.4085 2.4085 1.5457 1.5457 1.1633 1.1633 0.3191
0.4472 0.6579 0.6579 0.8584 0.8584 0.8969 0.8969 0.7614 0.7614 0.6604
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2417.47930480
-Hartree energ DENC = -3848.96335470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.25532267
PAW double counting = 3797.15393754 -3786.72859502
entropy T*S EENTRO = -0.02110481
eigenvalues EBANDS = -533.74160002
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.55732281 eV
energy without entropy = -96.53621801 energy(sigma->0) = -96.55028788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 56
total energy-change (2. order) :-0.6148666E-04 (-0.1695800E-06)
number of electron 44.9999979 magnetization
augmentation part 1.7038800 magnetization
Broyden mixing:
rms(total) = 0.32886E-03 rms(broyden)= 0.32874E-03
rms(prec ) = 0.41609E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7845
8.7529 5.5195 3.3978 2.4240 2.4240 1.8108 1.8108 1.1886 1.1886 0.3191
1.0467 1.0467 0.4472 0.6579 0.6579 0.8501 0.8501 0.9084 0.7572 0.7572
0.6579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2417.47930480
-Hartree energ DENC = -3848.96516137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.25536381
PAW double counting = 3797.16473224 -3786.73936429
entropy T*S EENTRO = -0.02110437
eigenvalues EBANDS = -533.73992182
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.55738430 eV
energy without entropy = -96.53627993 energy(sigma->0) = -96.55034951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 56
total energy-change (2. order) :-0.4044242E-04 (-0.1740525E-06)
number of electron 44.9999979 magnetization
augmentation part 1.7039018 magnetization
Broyden mixing:
rms(total) = 0.11618E-03 rms(broyden)= 0.11549E-03
rms(prec ) = 0.15058E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8236
8.8295 5.9227 3.8323 2.6348 2.3097 2.3097 1.5240 1.5240 1.1574 1.1574
0.3191 1.0431 1.0431 0.4472 0.6579 0.6579 0.8518 0.8518 0.8720 0.7579
0.7579 0.6584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2417.47930480
-Hartree energ DENC = -3848.96635450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.25533516
PAW double counting = 3797.20733253 -3786.78193300
entropy T*S EENTRO = -0.02110698
eigenvalues EBANDS = -533.73876946
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.55742474 eV
energy without entropy = -96.53631776 energy(sigma->0) = -96.55038908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 48
total energy-change (2. order) :-0.1326714E-04 (-0.1348385E-06)
number of electron 44.9999979 magnetization
augmentation part 1.7039508 magnetization
Broyden mixing:
rms(total) = 0.19242E-03 rms(broyden)= 0.19154E-03
rms(prec ) = 0.23556E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8366
8.8667 6.1229 4.0058 2.7796 2.2868 2.2868 1.7214 1.7214 1.2265 1.2265
1.1100 1.1100 0.3191 0.4472 0.6579 0.6579 0.8518 0.8518 0.9088 0.9088
0.7574 0.7574 0.6589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2417.47930480
-Hartree energ DENC = -3848.96287793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.25518641
PAW double counting = 3797.20136586 -3786.77593993
entropy T*S EENTRO = -0.02111569
eigenvalues EBANDS = -533.74212824
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.55743801 eV
energy without entropy = -96.53632232 energy(sigma->0) = -96.55039945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 56
total energy-change (2. order) :-0.6740176E-05 (-0.5014866E-07)
number of electron 44.9999979 magnetization
augmentation part 1.7039508 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2417.47930480
-Hartree energ DENC = -3848.96457774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.25521239
PAW double counting = 3797.17511058 -3786.74969866
entropy T*S EENTRO = -0.02111110
eigenvalues EBANDS = -533.74045172
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.55744475 eV
energy without entropy = -96.53633365 energy(sigma->0) = -96.55040772
--------------------------------------------------------------------------------------------------------
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 -93.1514 2 -79.0191 3 -80.3162 4 -60.2261 5 -58.2808
6 -59.4900 7 -58.1795 8 -44.2980 9 -42.9246 10 -41.2570
11 -41.9867 12 -41.8891 13 -41.8855 14 -41.8217 15 -41.7211
16 -41.8281 17 -41.8434 18 -41.8960 19 -41.8512 20 -46.0172
E-fermi : -5.8597 XC(G=0): -0.6247 alpha+bet : -0.2554
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0398 2.00000
2 -22.1580 2.00000
3 -18.4065 2.00000
4 -17.4595 2.00000
5 -16.8178 2.00000
6 -16.5282 2.00000
7 -12.7616 2.00000
8 -12.3137 2.00000
9 -10.7545 2.00000
10 -10.7445 2.00000
11 -10.4804 2.00000
12 -10.1852 2.00000
13 -9.9586 2.00000
14 -9.6815 2.00000
15 -9.6107 2.00000
16 -9.3769 2.00000
17 -8.0267 2.00000
18 -7.6564 2.00000
19 -7.0996 2.00000
20 -6.5994 2.00000
21 -6.2109 2.03238
22 -6.0635 2.05398
23 -5.8495 0.91364
24 -4.6545 -0.00000
25 -0.5767 -0.00000
26 -0.1150 0.00000
27 -0.0031 0.00000
28 0.2206 0.00000
29 0.3323 0.00000
30 0.4010 0.00000
31 0.4957 0.00000
32 0.5509 0.00000
33 0.6133 0.00000
34 0.7469 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
19.576 27.319 -0.010 -0.001 -0.009 -0.019 -0.001 -0.017
27.319 38.130 -0.014 -0.001 -0.013 -0.026 -0.002 -0.024
-0.010 -0.014 4.351 -0.000 0.001 8.115 -0.000 0.003
-0.001 -0.001 -0.000 4.348 0.001 -0.000 8.111 0.002
-0.009 -0.013 0.001 0.001 4.349 0.003 0.002 8.113
-0.019 -0.026 8.115 -0.000 0.003 15.149 -0.000 0.005
-0.001 -0.002 -0.000 8.111 0.002 -0.000 15.140 0.004
-0.017 -0.024 0.003 0.002 8.113 0.005 0.004 15.144
total augmentation occupancy for first ion, spin component: 1
10.438 -5.201 -0.478 1.085 0.930 0.201 -0.473 -0.420
-5.201 2.780 0.407 -0.747 -0.607 -0.152 0.309 0.265
-0.478 0.407 5.360 0.149 0.806 -1.719 -0.040 -0.367
1.085 -0.747 0.149 4.425 0.513 -0.039 -1.253 -0.220
0.930 -0.607 0.806 0.513 5.079 -0.365 -0.221 -1.540
0.201 -0.152 -1.719 -0.039 -0.365 0.574 0.013 0.155
-0.473 0.309 -0.040 -1.253 -0.221 0.013 0.374 0.093
-0.420 0.265 -0.367 -0.220 -1.540 0.155 0.093 0.494
------------------------ 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 632.33162 1002.62456 782.52251 -10.97902 -275.00173 83.58143
Hartree 1131.46990 1427.77195 1289.72937 6.44948 -197.57785 37.72137
E(xc) -172.56104 -172.13556 -172.37913 -0.09606 -0.32881 0.15318
Local -2209.93733 -2857.42381 -2520.53966 -1.09542 465.58707 -115.36672
n-local -61.76877 -66.56325 -65.02585 -0.16650 0.04144 0.78872
augment 7.87139 7.92245 7.95201 0.50473 0.18520 -0.08131
Kinetic 666.97308 665.76352 677.15259 0.10293 8.21049 -7.14972
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.9356350 9.6453682 1.0973589 -5.2798624 1.1158186 -0.3530622
in kB -1.4012411 3.4341312 0.3907030 -1.8798391 0.3972754 -0.1257041
external PRESSURE = 0.8078643 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
-----------------------------------------------------------------------------------------------
0.539E+02 -.476E+02 0.525E+02 -.501E+02 0.510E+02 -.513E+02 -.310E+01 -.344E+01 -.120E+01 0.251E-03 0.157E-03 -.109E-03
-.132E+03 -.161E+03 -.112E+03 0.155E+03 0.178E+03 0.128E+03 -.222E+02 -.175E+02 -.167E+02 0.589E-03 0.120E-03 0.342E-05
0.147E+03 0.144E+03 0.630E+02 -.170E+03 -.154E+03 -.846E+02 0.229E+02 0.983E+01 0.215E+02 0.227E-03 -.126E-03 0.702E-04
-.125E+03 0.228E+01 -.106E+02 0.128E+03 -.654E+01 0.100E+02 0.257E+01 -.331E+01 -.561E+01 0.320E-03 -.344E-04 0.291E-05
0.120E+03 -.830E+02 -.162E+02 -.119E+03 0.825E+02 0.161E+02 -.104E+01 0.797E+00 0.252E+00 -.959E-04 0.183E-03 0.507E-04
-.387E+02 0.148E+03 -.141E+03 0.419E+02 -.152E+03 0.146E+03 -.305E+01 0.336E+01 -.505E+01 0.394E-03 -.292E-03 0.428E-03
0.211E+00 -.610E+01 0.141E+03 -.517E+00 0.627E+01 -.139E+03 0.133E+00 -.956E-01 -.186E+01 0.184E-03 0.272E-04 -.226E-03
-.386E+02 0.524E+02 -.234E+02 0.414E+02 -.629E+02 0.288E+02 -.205E+01 0.703E+01 -.263E+01 0.302E-04 0.107E-03 -.481E-04
-.331E+02 -.857E+00 0.573E+02 0.344E+02 0.686E+00 -.647E+02 -.111E+01 -.236E-01 0.613E+01 0.462E-04 -.479E-05 0.115E-03
-.209E+02 -.347E+01 0.120E+01 0.202E+02 0.339E+01 -.107E+01 -.153E+00 -.346E-01 0.146E-01 -.696E-04 -.234E-04 0.753E-05
0.720E+02 0.995E+01 0.224E+02 -.766E+02 -.124E+02 -.248E+02 0.448E+01 0.235E+01 0.230E+01 -.672E-04 -.712E-05 -.327E-04
0.322E+02 -.202E+02 -.640E+02 -.329E+02 0.206E+02 0.695E+02 0.747E+00 -.336E+00 -.546E+01 -.167E-04 0.340E-04 0.100E-03
0.147E+02 -.704E+02 0.185E+02 -.140E+02 0.755E+02 -.204E+02 -.719E+00 -.507E+01 0.196E+01 0.102E-04 0.102E-03 -.300E-04
-.116E+02 0.802E+02 0.232E+01 0.124E+02 -.857E+02 -.391E+01 -.750E+00 0.538E+01 0.158E+01 0.575E-04 -.566E-04 0.259E-04
-.592E+02 0.440E+01 -.414E+02 0.641E+02 -.211E+01 0.430E+02 -.491E+01 -.230E+01 -.153E+01 0.933E-04 -.149E-04 0.469E-04
0.372E+02 0.202E+02 -.691E+02 -.407E+02 -.202E+02 0.737E+02 0.339E+01 0.331E-02 -.445E+01 0.219E-04 -.268E-04 0.803E-04
-.576E+01 -.563E+02 0.486E+02 0.634E+01 0.613E+02 -.507E+02 -.582E+00 -.502E+01 0.210E+01 0.340E-04 0.200E-04 -.353E-04
-.493E+02 0.323E+02 0.411E+02 0.539E+02 -.353E+02 -.422E+02 -.454E+01 0.292E+01 0.106E+01 0.535E-04 -.715E-05 -.284E-04
0.474E+02 0.266E+02 0.524E+02 -.517E+02 -.292E+02 -.548E+02 0.427E+01 0.252E+01 0.233E+01 0.232E-04 -.301E-05 -.444E-04
-.870E+01 -.598E+02 -.151E+02 -.229E+01 0.807E+02 0.218E+02 0.520E+01 -.929E+01 -.195E+01 0.132E-03 -.106E-03 -.275E-04
-----------------------------------------------------------------------------------------------
0.521E+00 0.123E+02 0.721E+01 -.351E-13 -.142E-13 0.355E-14 -.512E+00 -.123E+02 -.722E+01 0.222E-02 0.474E-04 0.349E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.08925 7.15472 7.12656 0.673774 -0.001763 -0.011797
8.34665 7.85752 7.86486 0.410460 -0.249509 -0.215850
6.75345 5.58631 7.58100 -0.208187 -0.042364 -0.144651
10.89903 7.30856 7.42140 5.073650 -7.574026 -6.151076
5.54488 8.17876 7.49677 0.034420 0.239727 0.108096
7.35272 4.88187 8.65186 0.067952 0.030823 0.014438
7.36637 7.04307 5.25396 -0.173848 0.077277 0.029841
11.14590 6.42461 7.79126 0.749162 -3.459431 2.743163
11.07979 7.29874 6.37037 0.136957 -0.195725 -1.259387
13.72337 7.84063 7.11488 -0.855115 -0.122569 0.144878
4.66999 7.71241 7.03786 -0.140788 -0.126389 -0.118175
5.39836 8.23947 8.58102 -0.003789 0.005530 0.077284
5.69075 9.19095 7.09643 -0.018474 0.000709 -0.002648
7.50045 3.83840 8.34283 0.048386 -0.106337 -0.006414
8.31726 5.32705 8.94534 0.009201 -0.004023 0.019763
6.68396 4.88452 9.52597 -0.066305 0.002356 0.121250
7.47853 8.05252 4.83762 -0.002506 0.026769 -0.004916
8.27173 6.46261 5.04962 0.104625 -0.073501 0.004976
6.50694 6.54278 4.79131 -0.057236 -0.042695 -0.080459
10.50063 8.06499 7.61687 -5.782340 11.615142 4.731684
-----------------------------------------------------------------------------------
total drift: 0.011533 0.024808 -0.007480
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -96.5574447503 eV
energy without entropy= -96.5363336498 energy(sigma->0) = -96.55040772
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.679 0.982 0.333 1.994
2 1.280 2.777 0.006 4.062
3 1.241 2.930 0.012 4.183
4 0.761 1.496 0.024 2.281
5 0.675 1.494 0.017 2.186
6 0.668 1.456 0.041 2.165
7 0.675 1.493 0.017 2.185
8 0.185 0.003 0.000 0.189
9 0.171 0.002 0.000 0.173
10 0.098 0.000 0.000 0.098
11 0.163 0.002 0.000 0.165
12 0.162 0.002 0.000 0.164
13 0.162 0.002 0.000 0.164
14 0.167 0.002 0.000 0.169
15 0.166 0.002 0.000 0.168
16 0.167 0.002 0.000 0.169
17 0.162 0.002 0.000 0.164
18 0.163 0.002 0.000 0.165
19 0.162 0.002 0.000 0.164
20 0.222 0.006 0.000 0.228
--------------------------------------------------
tot 8.13 12.66 0.45 21.24
total amount of memory used by VASP MPI-rank0 349496. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1814. 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): 82.335
User time (sec): 75.853
System time (sec): 6.482
Elapsed time (sec): 86.865
Maximum memory used (kb): 1160968.
Average memory used (kb): N/A
Minor page faults: 173983
Major page faults: 0
Voluntary context switches: 9438