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 19:20:42
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 0.356 0.471 0.475- 2 1.63 3 1.66 5 1.88 7 1.89
2 0.420 0.518 0.524- 1 1.63
3 0.342 0.367 0.506- 6 1.41 1 1.66
4 0.523 0.499 0.494- 20 0.90 8 1.01 9 1.07
5 0.281 0.541 0.504- 11 1.09 12 1.10 13 1.10 1 1.88
6 0.370 0.322 0.580- 14 1.10 16 1.10 15 1.10 3 1.41
7 0.369 0.465 0.350- 18 1.10 19 1.10 17 1.10 1 1.89
8 0.544 0.446 0.525- 4 1.01
9 0.531 0.491 0.424- 4 1.07
10 0.716 0.537 0.442-
11 0.236 0.512 0.475- 5 1.09
12 0.275 0.544 0.576- 5 1.10
13 0.288 0.608 0.478- 5 1.10
14 0.378 0.251 0.562- 6 1.10
15 0.418 0.351 0.601- 6 1.10
16 0.335 0.323 0.637- 6 1.10
17 0.376 0.532 0.322- 7 1.10
18 0.413 0.424 0.335- 7 1.10
19 0.325 0.433 0.320- 7 1.10
20 0.519 0.557 0.505- 4 0.90
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)
0.356451310 0.471430710 0.474859040
0.420390150 0.518027690 0.524261970
0.342071290 0.366586890 0.505786180
0.523368020 0.498630720 0.494105180
0.281078350 0.540519520 0.503718440
0.369903220 0.321525200 0.579872390
0.368905020 0.464660120 0.350452630
0.544347360 0.445931630 0.524636740
0.531039580 0.491331320 0.423717890
0.716090550 0.537416080 0.441749540
0.235720170 0.511617040 0.475040880
0.275334700 0.544420870 0.576326380
0.288279220 0.608316910 0.477632420
0.377612950 0.251389350 0.561509980
0.417861610 0.351243920 0.600680340
0.335149590 0.323469250 0.636741280
0.375612030 0.531637080 0.322176370
0.413057070 0.424229220 0.334978160
0.325118670 0.433193580 0.319520990
0.518650910 0.557153910 0.505341020
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)
0.35645131 0.47143071 0.47485904
0.42039015 0.51802769 0.52426197
0.34207129 0.36658689 0.50578618
0.52336802 0.49863072 0.49410518
0.28107835 0.54051952 0.50371844
0.36990322 0.32152520 0.57987239
0.36890502 0.46466012 0.35045263
0.54434736 0.44593163 0.52463674
0.53103958 0.49133132 0.42371789
0.71609055 0.53741608 0.44174954
0.23572017 0.51161704 0.47504088
0.27533470 0.54442087 0.57632638
0.28827922 0.60831691 0.47763242
0.37761295 0.25138935 0.56150998
0.41786161 0.35124392 0.60068034
0.33514959 0.32346925 0.63674128
0.37561203 0.53163708 0.32217637
0.41305707 0.42422922 0.33497816
0.32511867 0.43319358 0.31952099
0.51865091 0.55715391 0.50534102
position of ions in cartesian coordinates (Angst):
7.12902620 7.07146065 7.12288560
8.40780300 7.77041535 7.86392955
6.84142580 5.49880335 7.58679270
10.46736040 7.47946080 7.41157770
5.62156700 8.10779280 7.55577660
7.39806440 4.82287800 8.69808585
7.37810040 6.96990180 5.25678945
10.88694720 6.68897445 7.86955110
10.62079160 7.36996980 6.35576835
14.32181100 8.06124120 6.62624310
4.71440340 7.67425560 7.12561320
5.50669400 8.16631305 8.64489570
5.76558440 9.12475365 7.16448630
7.55225900 3.77084025 8.42264970
8.35723220 5.26865880 9.01020510
6.70299180 4.85203875 9.55111920
7.51224060 7.97455620 4.83264555
8.26114140 6.36343830 5.02467240
6.50237340 6.49790370 4.79281485
10.37301820 8.35730865 7.58011530
--------------------------------------------------------------------------------------------------------
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 1492
Maximum index for augmentation-charges 2260 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.107
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 84
total energy-change (2. order) : 0.3773726E+03 (-0.9228316E+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 = 2491.32140304
-Hartree energ DENC = -3719.46956757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.33689999
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.06216756
eigenvalues EBANDS = -253.36561768
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 377.37262300 eV
energy without entropy = 377.43479056 energy(sigma->0) = 377.39334552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.2942010E+03 (-0.2793634E+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 = 2491.32140304
-Hartree energ DENC = -3719.46956757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.33689999
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.03646288
eigenvalues EBANDS = -547.59229680
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 83.17164856 eV
energy without entropy = 83.20811144 energy(sigma->0) = 83.18380286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.1688313E+03 (-0.1669534E+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 = 2491.32140304
-Hartree energ DENC = -3719.46956757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.33689999
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.05436852
eigenvalues EBANDS = -716.40566600
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.65962628 eV
energy without entropy = -85.60525776 energy(sigma->0) = -85.64150344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.2595263E+02 (-0.2588490E+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 = 2491.32140304
-Hartree energ DENC = -3719.46956757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.33689999
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -742.35624816
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -111.61225888 eV
energy without entropy = -111.55583992 energy(sigma->0) = -111.59345256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.6740525E+00 (-0.6724719E+00)
number of electron 44.9999966 magnetization
augmentation part 2.1580048 magnetization
Broyden mixing:
rms(total) = 0.21222E+01 rms(broyden)= 0.21210E+01
rms(prec ) = 0.23697E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2491.32140304
-Hartree energ DENC = -3719.46956757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.33689999
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -743.03030068
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -112.28631140 eV
energy without entropy = -112.22989244 energy(sigma->0) = -112.26750508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 86
total energy-change (2. order) : 0.1082690E+02 (-0.9126975E+01)
number of electron 44.9999982 magnetization
augmentation part 1.5832400 magnetization
Broyden mixing:
rms(total) = 0.14745E+01 rms(broyden)= 0.14728E+01
rms(prec ) = 0.16303E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7169
0.7169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2491.32140304
-Hartree energ DENC = -3842.70124540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.42704714
PAW double counting = 2123.77988563 -2113.39470720
entropy T*S EENTRO = -0.04599607
eigenvalues EBANDS = -613.85456855
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.45941468 eV
energy without entropy = -101.41341862 energy(sigma->0) = -101.44408266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) : 0.1862846E+01 (-0.4138177E+01)
number of electron 44.9999962 magnetization
augmentation part 1.8452448 magnetization
Broyden mixing:
rms(total) = 0.86711E+00 rms(broyden)= 0.86561E+00
rms(prec ) = 0.94217E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9214
1.3081 0.5347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2491.32140304
-Hartree energ DENC = -3838.96575337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 134.26641720
PAW double counting = 2568.40844041 -2557.86595391
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -616.71347005
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.59656892 eV
energy without entropy = -99.54014996 energy(sigma->0) = -99.57776260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) : 0.1390725E+01 (-0.5660795E+00)
number of electron 44.9999971 magnetization
augmentation part 1.7152958 magnetization
Broyden mixing:
rms(total) = 0.43698E+00 rms(broyden)= 0.43612E+00
rms(prec ) = 0.46597E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0147
1.6217 0.8856 0.5367
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2491.32140304
-Hartree energ DENC = -3873.17216885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 136.36623160
PAW double counting = 3176.35532808 -3166.01677356
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -583.01221177
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.20584371 eV
energy without entropy = -98.14942475 energy(sigma->0) = -98.18703739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) : 0.3378554E+00 (-0.5571195E-01)
number of electron 44.9999971 magnetization
augmentation part 1.7155164 magnetization
Broyden mixing:
rms(total) = 0.20410E+00 rms(broyden)= 0.20405E+00
rms(prec ) = 0.22844E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2192
2.2152 1.2040 0.5457 0.9119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2491.32140304
-Hartree energ DENC = -3891.16958665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.37139598
PAW double counting = 3550.39414598 -3540.02747623
entropy T*S EENTRO = -0.05462636
eigenvalues EBANDS = -565.71201077
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -97.86798829 eV
energy without entropy = -97.81336193 energy(sigma->0) = -97.84977950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) : 0.2036373E-01 (-0.1825013E+00)
number of electron 44.9999968 magnetization
augmentation part 1.6187303 magnetization
Broyden mixing:
rms(total) = 0.58852E+00 rms(broyden)= 0.58751E+00
rms(prec ) = 0.72561E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9955
2.1717 1.3221 0.8356 0.5526 0.0953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2491.32140304
-Hartree energ DENC = -3908.73430546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.14509935
PAW double counting = 3789.65530702 -3779.26341695
entropy T*S EENTRO = -0.04657620
eigenvalues EBANDS = -548.93390207
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -97.84762456 eV
energy without entropy = -97.80104836 energy(sigma->0) = -97.83209916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) : 0.1706904E+00 (-0.1535860E+00)
number of electron 44.9999970 magnetization
augmentation part 1.7208461 magnetization
Broyden mixing:
rms(total) = 0.55317E-01 rms(broyden)= 0.48625E-01
rms(prec ) = 0.71538E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0061
2.2217 1.4163 0.8736 0.8736 0.5504 0.1012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2491.32140304
-Hartree energ DENC = -3906.64237666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.11512104
PAW double counting = 3776.32599777 -3765.91793638
entropy T*S EENTRO = -0.04797903
eigenvalues EBANDS = -550.83993062
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -97.67693413 eV
energy without entropy = -97.62895509 energy(sigma->0) = -97.66094111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.1981398E-01 (-0.3562057E-02)
number of electron 44.9999971 magnetization
augmentation part 1.7024366 magnetization
Broyden mixing:
rms(total) = 0.55724E-01 rms(broyden)= 0.55668E-01
rms(prec ) = 0.69764E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1297
2.1536 2.1536 1.1037 0.9219 0.9219 0.5541 0.0994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2491.32140304
-Hartree energ DENC = -3911.01203304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.22914065
PAW double counting = 3785.97396014 -3775.55605118
entropy T*S EENTRO = -0.06180096
eigenvalues EBANDS = -546.60013348
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -97.69674811 eV
energy without entropy = -97.63494715 energy(sigma->0) = -97.67614779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) : 0.2745654E-02 (-0.1984135E-02)
number of electron 44.9999971 magnetization
augmentation part 1.7170293 magnetization
Broyden mixing:
rms(total) = 0.46621E-01 rms(broyden)= 0.46393E-01
rms(prec ) = 0.63403E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1571
2.4311 2.4311 1.2054 0.9046 0.9046 0.5544 0.7265 0.0993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2491.32140304
-Hartree energ DENC = -3915.45065321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.33197794
PAW double counting = 3773.61881149 -3763.18218112
entropy T*S EENTRO = -0.04519020
eigenvalues EBANDS = -542.29693711
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -97.69400245 eV
energy without entropy = -97.64881226 energy(sigma->0) = -97.67893905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) :-0.8145102E-04 (-0.3218612E-03)
number of electron 44.9999971 magnetization
augmentation part 1.7118300 magnetization
Broyden mixing:
rms(total) = 0.22227E-01 rms(broyden)= 0.22219E-01
rms(prec ) = 0.31563E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2246
2.5819 2.5819 1.2874 1.2874 0.5539 0.8821 0.8821 0.8651 0.0993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2491.32140304
-Hartree energ DENC = -3918.19872699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.38684313
PAW double counting = 3768.30094455 -3757.85978469
entropy T*S EENTRO = -0.05174231
eigenvalues EBANDS = -539.60178735
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -97.69408390 eV
energy without entropy = -97.64234159 energy(sigma->0) = -97.67683647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) :-0.6801107E-02 (-0.4589086E-03)
number of electron 44.9999971 magnetization
augmentation part 1.7057287 magnetization
Broyden mixing:
rms(total) = 0.18077E-01 rms(broyden)= 0.17959E-01
rms(prec ) = 0.24767E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3226
3.4050 2.5180 1.6441 1.4037 0.5539 0.9403 0.9403 0.8607 0.8607 0.0993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2491.32140304
-Hartree energ DENC = -3921.00813670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.42183555
PAW double counting = 3757.34110561 -3746.89761424
entropy T*S EENTRO = -0.05929174
eigenvalues EBANDS = -536.82895325
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -97.70088501 eV
energy without entropy = -97.64159327 energy(sigma->0) = -97.68112110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.4853685E-02 (-0.2128790E-03)
number of electron 44.9999971 magnetization
augmentation part 1.7092688 magnetization
Broyden mixing:
rms(total) = 0.11949E-01 rms(broyden)= 0.11904E-01
rms(prec ) = 0.15302E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3673
4.0472 2.3555 1.9068 1.2448 1.0263 1.0263 0.5539 1.0214 0.8795 0.8795
0.0993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2491.32140304
-Hartree energ DENC = -3922.95608809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.45398580
PAW double counting = 3754.78132096 -3744.33687026
entropy T*S EENTRO = -0.05414171
eigenvalues EBANDS = -534.92411515
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -97.70573869 eV
energy without entropy = -97.65159698 energy(sigma->0) = -97.68769146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.3903784E-02 (-0.8167307E-04)
number of electron 44.9999971 magnetization
augmentation part 1.7071416 magnetization
Broyden mixing:
rms(total) = 0.51572E-02 rms(broyden)= 0.51257E-02
rms(prec ) = 0.79367E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5037
5.0146 2.6127 2.3378 1.4522 1.2196 1.2196 0.5539 0.9252 0.9252 0.8418
0.8418 0.0993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2491.32140304
-Hartree energ DENC = -3923.96865465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.46505203
PAW double counting = 3756.37279450 -3745.92804662
entropy T*S EENTRO = -0.05702044
eigenvalues EBANDS = -533.92393706
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -97.70964248 eV
energy without entropy = -97.65262204 energy(sigma->0) = -97.69063567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 84
total energy-change (2. order) :-0.6091728E-02 (-0.7630903E-04)
number of electron 44.9999971 magnetization
augmentation part 1.7081048 magnetization
Broyden mixing:
rms(total) = 0.31220E-02 rms(broyden)= 0.31090E-02
rms(prec ) = 0.42715E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5701
5.6832 2.8925 2.3259 1.6604 1.3348 1.3348 0.5539 0.9400 0.9400 0.9786
0.8342 0.8342 0.0993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2491.32140304
-Hartree energ DENC = -3924.60213845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.46174806
PAW double counting = 3757.98515287 -3747.54103227
entropy T*S EENTRO = -0.05553406
eigenvalues EBANDS = -533.29410012
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -97.71573421 eV
energy without entropy = -97.66020015 energy(sigma->0) = -97.69722285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) :-0.2724613E-02 (-0.2372615E-04)
number of electron 44.9999971 magnetization
augmentation part 1.7068879 magnetization
Broyden mixing:
rms(total) = 0.52811E-02 rms(broyden)= 0.52700E-02
rms(prec ) = 0.67292E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6740
6.4306 3.3282 2.3270 2.3270 1.3193 1.2744 1.2744 0.5539 0.9967 0.9144
0.9144 0.8384 0.8384 0.0993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2491.32140304
-Hartree energ DENC = -3924.75409660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.45693421
PAW double counting = 3758.80762855 -3748.36295724
entropy T*S EENTRO = -0.05698177
eigenvalues EBANDS = -533.13915573
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -97.71845882 eV
energy without entropy = -97.66147705 energy(sigma->0) = -97.69946490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.1865768E-02 (-0.1996325E-04)
number of electron 44.9999971 magnetization
augmentation part 1.7077490 magnetization
Broyden mixing:
rms(total) = 0.15898E-02 rms(broyden)= 0.15679E-02
rms(prec ) = 0.20317E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7038
6.9318 3.5732 2.3813 2.3813 1.4228 1.4228 1.2714 0.5539 0.9745 0.9745
0.9472 0.9472 0.8381 0.8381 0.0993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2491.32140304
-Hartree energ DENC = -3924.79743829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.45325778
PAW double counting = 3759.14462099 -3748.69960339
entropy T*S EENTRO = -0.05575476
eigenvalues EBANDS = -533.09557668
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -97.72032459 eV
energy without entropy = -97.66456982 energy(sigma->0) = -97.70173967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) :-0.5451191E-03 (-0.3573120E-05)
number of electron 44.9999971 magnetization
augmentation part 1.7076057 magnetization
Broyden mixing:
rms(total) = 0.55639E-03 rms(broyden)= 0.55617E-03
rms(prec ) = 0.79252E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8082
7.6955 4.0561 2.5272 2.5272 1.7004 1.7004 1.2930 1.2930 0.5539 0.9441
0.9441 0.9658 0.9658 0.8325 0.8325 0.0993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2491.32140304
-Hartree energ DENC = -3924.82896252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.45267813
PAW double counting = 3758.81669900 -3748.37170839
entropy T*S EENTRO = -0.05598352
eigenvalues EBANDS = -533.06376217
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -97.72086971 eV
energy without entropy = -97.66488619 energy(sigma->0) = -97.70220853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 62
total energy-change (2. order) :-0.5514219E-03 (-0.3685653E-05)
number of electron 44.9999971 magnetization
augmentation part 1.7075140 magnetization
Broyden mixing:
rms(total) = 0.73770E-03 rms(broyden)= 0.73642E-03
rms(prec ) = 0.97952E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8527
7.9809 4.8962 2.7053 2.2617 2.2617 0.0993 1.3120 1.3120 1.3443 1.3443
0.5539 0.9406 0.9406 0.8353 0.8353 0.9363 0.9363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2491.32140304
-Hartree energ DENC = -3924.82509033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.45110399
PAW double counting = 3758.03418099 -3747.58924401
entropy T*S EENTRO = -0.05614380
eigenvalues EBANDS = -533.06639772
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -97.72142113 eV
energy without entropy = -97.66527733 energy(sigma->0) = -97.70270653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 70
total energy-change (2. order) :-0.1491127E-03 (-0.7318973E-06)
number of electron 44.9999971 magnetization
augmentation part 1.7076420 magnetization
Broyden mixing:
rms(total) = 0.32437E-03 rms(broyden)= 0.32184E-03
rms(prec ) = 0.40994E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8568
8.4156 5.0081 2.7284 2.3162 1.8075 1.8075 1.7385 0.0993 1.2888 1.2888
0.5539 0.9438 0.9438 1.0506 0.8348 0.8348 0.8814 0.8814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2491.32140304
-Hartree energ DENC = -3924.83460215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.45171892
PAW double counting = 3758.17627541 -3747.73140225
entropy T*S EENTRO = -0.05595816
eigenvalues EBANDS = -533.05777176
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -97.72157024 eV
energy without entropy = -97.66561208 energy(sigma->0) = -97.70291752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 64
total energy-change (2. order) :-0.7266788E-04 (-0.2132467E-06)
number of electron 44.9999971 magnetization
augmentation part 1.7076765 magnetization
Broyden mixing:
rms(total) = 0.41785E-03 rms(broyden)= 0.41749E-03
rms(prec ) = 0.53100E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9188
8.6351 5.3631 3.2475 2.4326 2.1273 2.1273 0.0993 1.4510 1.4510 1.2906
1.2906 0.5539 0.9416 0.9416 1.0332 0.9025 0.9025 0.8330 0.8330
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2491.32140304
-Hartree energ DENC = -3924.82954524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.45141060
PAW double counting = 3758.25252510 -3747.80760419
entropy T*S EENTRO = -0.05592612
eigenvalues EBANDS = -533.06267281
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -97.72164291 eV
energy without entropy = -97.66571679 energy(sigma->0) = -97.70300087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 52
total energy-change (2. order) :-0.5325589E-04 (-0.2919283E-06)
number of electron 44.9999971 magnetization
augmentation part 1.7075505 magnetization
Broyden mixing:
rms(total) = 0.38663E-03 rms(broyden)= 0.38481E-03
rms(prec ) = 0.49092E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9465
8.7665 5.6740 3.4791 2.6562 2.3369 1.9343 1.9343 0.0993 1.2778 1.2778
0.5539 1.2084 1.2084 0.9375 0.9375 1.0806 0.8337 0.8337 0.9810 0.9183
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2491.32140304
-Hartree energ DENC = -3924.83295998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.45135570
PAW double counting = 3758.22199249 -3747.77703269
entropy T*S EENTRO = -0.05607693
eigenvalues EBANDS = -533.05914451
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -97.72169617 eV
energy without entropy = -97.66561924 energy(sigma->0) = -97.70300386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 56
total energy-change (2. order) :-0.1817795E-04 (-0.4768650E-07)
number of electron 44.9999971 magnetization
augmentation part 1.7076061 magnetization
Broyden mixing:
rms(total) = 0.46961E-04 rms(broyden)= 0.45446E-04
rms(prec ) = 0.64659E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9603
8.8726 6.0005 3.9301 2.4501 2.4501 2.0867 2.0867 0.0993 1.2882 1.2882
1.3346 1.3346 0.5539 0.9375 0.9375 0.8336 0.8336 1.0276 0.9629 0.9629
0.8957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2491.32140304
-Hartree energ DENC = -3924.83058172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.45131809
PAW double counting = 3758.23077065 -3747.78582687
entropy T*S EENTRO = -0.05600622
eigenvalues EBANDS = -533.06155804
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -97.72171434 eV
energy without entropy = -97.66570813 energy(sigma->0) = -97.70304560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 46
total energy-change (2. order) :-0.7423412E-05 (-0.1721366E-07)
number of electron 44.9999971 magnetization
augmentation part 1.7076061 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2491.32140304
-Hartree energ DENC = -3924.83308852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.45140599
PAW double counting = 3758.26256920 -3747.81762199
entropy T*S EENTRO = -0.05600116
eigenvalues EBANDS = -533.05915505
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -97.72172177 eV
energy without entropy = -97.66572061 energy(sigma->0) = -97.70305471
--------------------------------------------------------------------------------------------------------
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 -93.1019 2 -79.6040 3 -80.1135 4 -60.4745 5 -57.9228
6 -59.4014 7 -57.7715 8 -44.2500 9 -43.1464 10 -41.3428
11 -41.7498 12 -41.6433 13 -41.6416 14 -41.7107 15 -41.6796
16 -41.6976 17 -41.5796 18 -41.6349 19 -41.5513 20 -45.6001
E-fermi : -5.8230 XC(G=0): -0.6309 alpha+bet : -0.2554
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.8781 2.00000
2 -22.6807 2.00000
3 -18.5133 2.00000
4 -17.2290 2.00000
5 -16.5652 2.00000
6 -16.3839 2.00000
7 -12.7304 2.00000
8 -12.1880 2.00000
9 -10.8104 2.00000
10 -10.6372 2.00000
11 -10.6161 2.00000
12 -10.0797 2.00000
13 -9.7361 2.00000
14 -9.4515 2.00000
15 -9.3763 2.00000
16 -9.2521 2.00000
17 -8.2150 2.00000
18 -7.8062 2.00000
19 -7.3411 2.00000
20 -6.7305 2.00000
21 -6.4335 2.00014
22 -5.9644 1.92462
23 -5.8319 1.07524
24 -4.0015 -0.00000
25 -0.6003 -0.00000
26 -0.1051 0.00000
27 -0.0130 0.00000
28 0.2205 0.00000
29 0.2828 0.00000
30 0.3706 0.00000
31 0.4927 0.00000
32 0.5528 0.00000
33 0.6253 0.00000
34 0.7453 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
19.567 27.307 -0.007 0.006 -0.002 -0.012 0.012 -0.004
27.307 38.112 -0.009 0.009 -0.003 -0.017 0.016 -0.005
-0.007 -0.009 4.349 0.000 0.002 8.112 0.000 0.004
0.006 0.009 0.000 4.345 0.002 0.000 8.106 0.003
-0.002 -0.003 0.002 0.002 4.347 0.004 0.003 8.108
-0.012 -0.017 8.112 0.000 0.004 15.142 0.000 0.007
0.012 0.016 0.000 8.106 0.003 0.000 15.130 0.006
-0.004 -0.005 0.004 0.003 8.108 0.007 0.006 15.135
total augmentation occupancy for first ion, spin component: 1
10.292 -5.110 -0.556 1.069 0.913 0.237 -0.457 -0.403
-5.110 2.724 0.448 -0.760 -0.630 -0.171 0.305 0.263
-0.556 0.448 5.323 0.095 0.640 -1.710 -0.019 -0.316
1.069 -0.760 0.095 4.430 0.402 -0.018 -1.247 -0.195
0.913 -0.630 0.640 0.402 4.915 -0.314 -0.196 -1.486
0.237 -0.171 -1.710 -0.018 -0.314 0.571 0.005 0.137
-0.457 0.305 -0.019 -1.247 -0.196 0.005 0.371 0.085
-0.403 0.263 -0.316 -0.195 -1.486 0.137 0.085 0.475
------------------------ 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 623.07400 1032.35509 835.89172 42.05053 -272.45269 79.77900
Hartree 1111.05691 1468.07230 1345.70207 44.09074 -196.21365 29.75969
E(xc) -172.64171 -172.29042 -172.47465 -0.06253 -0.25774 0.18812
Local -2178.60667 -2928.97243 -2632.06604 -87.23601 459.91141 -101.10686
n-local -61.28526 -67.62078 -65.91237 -1.10515 -0.86863 -0.23098
augment 7.55451 8.10021 8.20233 0.50150 0.39056 -0.12514
Kinetic 661.39107 668.17536 679.92314 1.35146 10.50814 -5.77102
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.7716397 9.5048398 0.9517036 -0.4094600 1.0173945 2.4928176
in kB -2.7670100 3.3840975 0.3388440 -0.1457839 0.3622325 0.8875413
external PRESSURE = 0.3186438 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
-----------------------------------------------------------------------------------------------
0.589E+02 -.465E+02 0.528E+02 -.575E+02 0.487E+02 -.537E+02 -.119E+01 -.260E+01 0.223E+00 0.521E-04 0.834E-04 0.314E-04
-.110E+03 -.154E+03 -.115E+03 0.124E+03 0.173E+03 0.134E+03 -.113E+02 -.198E+02 -.197E+02 -.221E-03 0.147E-03 0.575E-04
0.140E+03 0.153E+03 0.677E+02 -.161E+03 -.164E+03 -.905E+02 0.210E+02 0.110E+02 0.228E+02 0.684E-04 0.176E-03 -.160E-03
-.133E+03 0.205E+01 -.335E+01 0.135E+03 -.508E+01 0.298E+01 -.483E+01 -.435E+01 -.401E+01 0.222E-05 -.230E-04 -.108E-04
0.122E+03 -.832E+02 -.191E+02 -.120E+03 0.820E+02 0.187E+02 -.148E+01 0.136E+01 0.549E+00 0.935E-04 0.173E-04 0.183E-04
-.355E+02 0.147E+03 -.146E+03 0.381E+02 -.151E+03 0.152E+03 -.266E+01 0.325E+01 -.513E+01 0.511E-04 -.141E-04 0.527E-04
0.521E+01 -.478E+01 0.144E+03 -.572E+01 0.497E+01 -.141E+03 0.293E+00 -.122E+00 -.285E+01 0.284E-04 -.149E-04 -.116E-03
-.519E+02 0.450E+02 -.282E+02 0.561E+02 -.533E+02 0.341E+02 -.317E+01 0.596E+01 -.316E+01 0.363E-04 -.683E-04 0.313E-04
-.371E+02 0.275E+01 0.593E+02 0.375E+02 -.367E+01 -.664E+02 -.964E+00 0.539E+00 0.604E+01 0.932E-05 -.146E-04 -.759E-04
-.131E+02 -.205E+01 0.174E+01 0.131E+02 0.205E+01 -.173E+01 -.371E-01 -.966E-02 0.488E-02 -.356E-04 -.130E-04 0.599E-05
0.734E+02 0.849E+01 0.202E+02 -.781E+02 -.108E+02 -.225E+02 0.460E+01 0.215E+01 0.213E+01 0.776E-04 0.185E-04 0.139E-04
0.308E+02 -.201E+02 -.650E+02 -.314E+02 0.205E+02 0.705E+02 0.575E+00 -.314E+00 -.542E+01 0.367E-04 0.439E-05 -.297E-04
0.152E+02 -.709E+02 0.175E+02 -.145E+02 0.760E+02 -.194E+02 -.706E+00 -.503E+01 0.190E+01 0.242E-04 -.302E-04 0.104E-04
-.118E+02 0.806E+02 -.133E+00 0.126E+02 -.861E+02 -.128E+01 -.777E+00 0.542E+01 0.142E+01 0.160E-04 -.170E-04 -.718E-05
-.588E+02 0.462E+01 -.433E+02 0.636E+02 -.236E+01 0.450E+02 -.485E+01 -.228E+01 -.161E+01 0.259E-04 0.744E-05 0.102E-04
0.391E+02 0.188E+02 -.685E+02 -.427E+02 -.187E+02 0.730E+02 0.353E+01 -.130E+00 -.433E+01 0.417E-05 0.471E-05 0.178E-04
-.582E+01 -.560E+02 0.495E+02 0.648E+01 0.609E+02 -.516E+02 -.666E+00 -.493E+01 0.211E+01 0.673E-06 -.611E-05 -.631E-05
-.474E+02 0.345E+02 0.432E+02 0.519E+02 -.376E+02 -.444E+02 -.435E+01 0.302E+01 0.118E+01 -.155E-04 -.136E-05 -.939E-05
0.492E+02 0.253E+02 0.522E+02 -.535E+02 -.277E+02 -.547E+02 0.432E+01 0.235E+01 0.230E+01 0.335E-04 0.390E-05 -.292E-06
-.287E+02 -.710E+02 -.122E+02 0.269E+02 0.918E+02 0.172E+02 0.153E+01 -.993E+01 -.159E+01 -.212E-04 0.791E-04 0.170E-04
-----------------------------------------------------------------------------------------------
0.118E+01 0.145E+02 0.715E+01 -.639E-13 -.568E-13 0.213E-13 -.117E+01 -.145E+02 -.716E+01 0.267E-03 0.339E-03 -.149E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.12903 7.07146 7.12289 0.183400 -0.299231 -0.732112
8.40780 7.77042 7.86393 2.545735 -0.383030 -0.139412
6.84143 5.49880 7.58679 -0.030755 -0.080802 -0.066135
10.46736 7.47946 7.41158 -2.715767 -7.369481 -4.390287
5.62157 8.10779 7.55578 0.334112 0.174747 0.147436
7.39806 4.82288 8.69809 0.016237 0.029963 0.021282
7.37810 6.96990 5.25679 -0.218689 0.066777 0.248412
10.88695 6.68897 7.86955 1.015946 -2.375170 2.648530
10.62079 7.36997 6.35577 -0.518594 -0.374988 -1.065239
14.32181 8.06124 6.62624 -0.054309 -0.009376 0.009311
4.71440 7.67426 7.12561 -0.114938 -0.111238 -0.100024
5.50669 8.16631 8.64490 -0.057442 0.036188 0.083313
5.76558 9.12475 7.16449 -0.079363 0.031582 0.010040
7.55226 3.77084 8.42265 0.056140 -0.095595 0.002122
8.35723 5.26866 9.01021 -0.001542 -0.018101 0.030989
6.70299 4.85204 9.55112 -0.056140 0.008873 0.124094
7.51224 7.97456 4.83265 -0.008382 0.017291 -0.050972
8.26114 6.36344 5.02467 0.088703 -0.070978 -0.039745
6.50237 6.49790 4.79281 -0.026139 -0.024696 -0.131695
10.37302 8.35731 7.58012 -0.358212 10.847266 3.390091
-----------------------------------------------------------------------------------
total drift: 0.018146 -0.013555 -0.007120
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -97.7217217664 eV
energy without entropy= -97.6657206068 energy(sigma->0) = -97.70305471
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.678 0.973 0.331 1.983
2 1.277 2.774 0.005 4.056
3 1.239 2.935 0.012 4.186
4 0.740 1.478 0.025 2.242
5 0.673 1.502 0.017 2.192
6 0.667 1.455 0.042 2.163
7 0.673 1.502 0.017 2.192
8 0.182 0.003 0.000 0.186
9 0.170 0.002 0.000 0.172
10 0.100 0.000 0.000 0.100
11 0.162 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 0.170
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 0.217 0.005 0.000 0.223
--------------------------------------------------
tot 8.09 12.65 0.45 21.19
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): 81.894
User time (sec): 75.595
System time (sec): 6.299
Elapsed time (sec): 85.084
Maximum memory used (kb): 1143256.
Average memory used (kb): N/A
Minor page faults: 161969
Major page faults: 0
Voluntary context switches: 8519