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 2024.09.06 12:35:46
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 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 = 200
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 0.77 0.75 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE O 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 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 N 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 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 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 = 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 = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
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 = 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 C 08Apr2002 :
energy of atom 2 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 3 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 4 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 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 0.320 0.490 0.547- 14 1.65 11 1.68 3 1.89 4 1.90 2 2.57
2 0.490 0.460 0.543- 12 1.64 13 1.71 4 1.85 3 1.89 1 2.57
3 0.403 0.430 0.676- 17 1.07 16 1.09 2 1.89 1 1.89
4 0.410 0.518 0.416- 19 1.06 18 1.09 2 1.85 1 1.90
5 0.503 0.715 0.656- 21 1.12 22 1.13 20 1.15 13 1.44
6 0.224 0.644 0.701- 24 1.09 23 1.11 25 1.12 14 1.42
7 0.557 0.233 0.407- 27 1.03 26 1.08 28 1.10 12 1.54
8 0.586 0.245 0.640- 29 1.07 30 1.10 31 1.12 12 1.51
9 0.218 0.265 0.579- 34 1.11 33 1.12 32 1.13 11 1.43
10 0.191 0.398 0.380- 37 1.12 35 1.13 36 1.13 11 1.45
11 0.244 0.376 0.498- 9 1.43 10 1.45 1 1.68
12 0.558 0.333 0.525- 8 1.51 7 1.54 2 1.64
13 0.545 0.601 0.593- 5 1.44 2 1.71
14 0.282 0.638 0.589- 6 1.42 1 1.65
15 0.660 0.504 0.390- 38 0.76 39 1.06
16 0.405 0.483 0.770- 3 1.09
17 0.399 0.326 0.702- 3 1.07
18 0.432 0.619 0.388- 4 1.09
19 0.404 0.463 0.326- 4 1.06
20 0.445 0.759 0.594- 5 1.15
21 0.556 0.792 0.667- 5 1.12
22 0.477 0.686 0.758- 5 1.13
23 0.257 0.611 0.795- 6 1.11
24 0.204 0.749 0.713- 6 1.09
25 0.163 0.582 0.685- 6 1.12
26 0.625 0.212 0.379- 7 1.08
27 0.523 0.275 0.328- 7 1.03
28 0.523 0.142 0.441- 7 1.10
29 0.568 0.299 0.729- 8 1.07
30 0.659 0.231 0.636- 8 1.10
31 0.550 0.147 0.636- 8 1.12
32 0.263 0.259 0.670- 9 1.13
33 0.223 0.169 0.521- 9 1.12
34 0.148 0.276 0.614- 9 1.11
35 0.194 0.309 0.311- 10 1.13
36 0.217 0.488 0.323- 10 1.13
37 0.120 0.417 0.405- 10 1.12
38 0.641 0.574 0.392- 15 0.76
39 0.636 0.415 0.434- 15 1.06
LATTYP: Found a simple tetragonal cell.
ALAT = 10.0000000000
C/A-ratio = 1.5000000000
Lattice vectors:
A1 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.0000000000)
A3 = ( 15.0000000000, 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 .
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 : 1500.0000
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
15.000000000 10.000000000 10.000000000 0.066666667 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.319968860 0.489756000 0.546610380
0.490436340 0.460135410 0.543042040
0.403026770 0.429866390 0.675515910
0.409671260 0.518431710 0.415941920
0.503148690 0.714686590 0.655519250
0.223598060 0.644287410 0.701083790
0.556646840 0.233291910 0.406935500
0.586396060 0.245130500 0.640329790
0.217708810 0.265036840 0.579320910
0.191258160 0.398225990 0.379596030
0.244300750 0.375930630 0.498340410
0.557645830 0.332529250 0.524974620
0.544978600 0.601400120 0.592802320
0.282018570 0.638363150 0.589201720
0.660345240 0.504318060 0.389986080
0.405405170 0.482891400 0.770460430
0.398791230 0.326242320 0.701609810
0.431616400 0.618764280 0.388219950
0.404224790 0.463497600 0.326114170
0.444966330 0.758823940 0.594414240
0.556253670 0.792354990 0.666598210
0.476656680 0.686370760 0.757606460
0.257078640 0.611431960 0.794555350
0.203968930 0.748867800 0.713010250
0.162715000 0.582344930 0.684952690
0.624518260 0.212442250 0.378888380
0.523139070 0.275011580 0.327667050
0.523144220 0.141544450 0.440754310
0.568069390 0.298628290 0.728769690
0.658859460 0.230560760 0.635551060
0.549604490 0.147236430 0.635647560
0.262528340 0.258719680 0.669842140
0.222590030 0.169455780 0.521288980
0.147648300 0.275727870 0.613507010
0.193571350 0.309449360 0.310537370
0.217111900 0.487958320 0.323380550
0.119690020 0.416701010 0.404894980
0.640844710 0.574280870 0.391667910
0.636092900 0.415082790 0.434199050
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
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 3 3
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.033333333 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.033333333 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.333333333
Length of vectors
0.033333333 0.033333333 0.033333333
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 10 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.333333 0.000000 2.000000
0.000000 0.000000 0.333333 2.000000
0.500000 0.333333 0.000000 2.000000
0.500000 0.000000 0.333333 2.000000
0.000000 0.333333 0.333333 2.000000
0.000000 -0.333333 0.333333 2.000000
0.500000 0.333333 0.333333 2.000000
0.500000 -0.333333 0.333333 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.033333 0.000000 0.000000 1.000000
0.000000 0.033333 0.000000 2.000000
0.000000 0.000000 0.033333 2.000000
0.033333 0.033333 0.000000 2.000000
0.033333 0.000000 0.033333 2.000000
0.000000 0.033333 0.033333 2.000000
0.000000 -0.033333 0.033333 2.000000
0.033333 0.033333 0.033333 2.000000
0.033333 -0.033333 0.033333 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 10 k-points in BZ NKDIM = 10 number of bands NBANDS= 66
number of dos NEDOS = 301 number of ions NIONS = 39
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 200000
max r-space proj IRMAX = 2551 max aug-charges IRDMAX= 4657
dimension x,y,z NGX = 80 NGY = 50 NGZ = 50
dimension x,y,z NGXF= 160 NGYF= 100 NGZF= 100
support grid NGXF= 160 NGYF= 100 NGZF= 100
ions per type = 2 8 2 3 24
NGX,Y,Z is equivalent to a cutoff of 8.87, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.73, 16.62, 16.62 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. 24.46 16.31 16.31*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 200; 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
ROPT = -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= -0.514E-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 12.01 14.00 16.00 1.00
Ionic Valenz
ZVAL = 4.00 4.00 5.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.77 0.75 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 92.0000 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 = 0.38E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 38.46 259.55
Fermi-wavevector in a.u.,A,eV,Ry = 0.645615 1.220036 5.671165 0.416819
Thomas-Fermi vector in A = 1.713329
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 20
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 : 1500.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
15.000000000 10.000000000 10.000000000 0.066666667 0.100000000 0.100000000
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.056
0.03333333 0.00000000 0.00000000 0.056
0.00000000 0.03333333 0.00000000 0.111
0.00000000 0.00000000 0.03333333 0.111
0.03333333 0.03333333 0.00000000 0.111
0.03333333 0.00000000 0.03333333 0.111
0.00000000 0.03333333 0.03333333 0.111
0.00000000 -0.03333333 0.03333333 0.111
0.03333333 0.03333333 0.03333333 0.111
0.03333333 -0.03333333 0.03333333 0.111
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.056
0.50000000 0.00000000 0.00000000 0.056
0.00000000 0.33333333 0.00000000 0.111
0.00000000 0.00000000 0.33333333 0.111
0.50000000 0.33333333 0.00000000 0.111
0.50000000 0.00000000 0.33333333 0.111
0.00000000 0.33333333 0.33333333 0.111
0.00000000 -0.33333333 0.33333333 0.111
0.50000000 0.33333333 0.33333333 0.111
0.50000000 -0.33333333 0.33333333 0.111
position of ions in fractional coordinates (direct lattice)
0.31996886 0.48975600 0.54661038
0.49043634 0.46013541 0.54304204
0.40302677 0.42986639 0.67551591
0.40967126 0.51843171 0.41594192
0.50314869 0.71468659 0.65551925
0.22359806 0.64428741 0.70108379
0.55664684 0.23329191 0.40693550
0.58639606 0.24513050 0.64032979
0.21770881 0.26503684 0.57932091
0.19125816 0.39822599 0.37959603
0.24430075 0.37593063 0.49834041
0.55764583 0.33252925 0.52497462
0.54497860 0.60140012 0.59280232
0.28201857 0.63836315 0.58920172
0.66034524 0.50431806 0.38998608
0.40540517 0.48289140 0.77046043
0.39879123 0.32624232 0.70160981
0.43161640 0.61876428 0.38821995
0.40422479 0.46349760 0.32611417
0.44496633 0.75882394 0.59441424
0.55625367 0.79235499 0.66659821
0.47665668 0.68637076 0.75760646
0.25707864 0.61143196 0.79455535
0.20396893 0.74886780 0.71301025
0.16271500 0.58234493 0.68495269
0.62451826 0.21244225 0.37888838
0.52313907 0.27501158 0.32766705
0.52314422 0.14154445 0.44075431
0.56806939 0.29862829 0.72876969
0.65885946 0.23056076 0.63555106
0.54960449 0.14723643 0.63564756
0.26252834 0.25871968 0.66984214
0.22259003 0.16945578 0.52128898
0.14764830 0.27572787 0.61350701
0.19357135 0.30944936 0.31053737
0.21711190 0.48795832 0.32338055
0.11969002 0.41670101 0.40489498
0.64084471 0.57428087 0.39166791
0.63609290 0.41508279 0.43419905
position of ions in cartesian coordinates (Angst):
4.79953290 4.89756000 5.46610380
7.35654510 4.60135410 5.43042040
6.04540155 4.29866390 6.75515910
6.14506890 5.18431710 4.15941920
7.54723035 7.14686590 6.55519250
3.35397090 6.44287410 7.01083790
8.34970260 2.33291910 4.06935500
8.79594090 2.45130500 6.40329790
3.26563215 2.65036840 5.79320910
2.86887240 3.98225990 3.79596030
3.66451125 3.75930630 4.98340410
8.36468745 3.32529250 5.24974620
8.17467900 6.01400120 5.92802320
4.23027855 6.38363150 5.89201720
9.90517860 5.04318060 3.89986080
6.08107755 4.82891400 7.70460430
5.98186845 3.26242320 7.01609810
6.47424600 6.18764280 3.88219950
6.06337185 4.63497600 3.26114170
6.67449495 7.58823940 5.94414240
8.34380505 7.92354990 6.66598210
7.14985020 6.86370760 7.57606460
3.85617960 6.11431960 7.94555350
3.05953395 7.48867800 7.13010250
2.44072500 5.82344930 6.84952690
9.36777390 2.12442250 3.78888380
7.84708605 2.75011580 3.27667050
7.84716330 1.41544450 4.40754310
8.52104085 2.98628290 7.28769690
9.88289190 2.30560760 6.35551060
8.24406735 1.47236430 6.35647560
3.93792510 2.58719680 6.69842140
3.33885045 1.69455780 5.21288980
2.21472450 2.75727870 6.13507010
2.90357025 3.09449360 3.10537370
3.25667850 4.87958320 3.23380550
1.79535030 4.16701010 4.04894980
9.61267065 5.74280870 3.91667910
9.54139350 4.15082790 4.34199050
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 27261
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 27144
k-point 3 : 0.0000 0.3333 0.0000 plane waves: 27324
k-point 4 : 0.0000 0.0000 0.3333 plane waves: 27324
k-point 5 : 0.5000 0.3333 0.0000 plane waves: 27282
k-point 6 : 0.5000 0.0000 0.3333 plane waves: 27282
k-point 7 : 0.0000 0.3333 0.3333 plane waves: 27227
k-point 8 : 0.0000-0.3333 0.3333 plane waves: 27227
k-point 9 : 0.5000 0.3333 0.3333 plane waves: 27196
k-point 10 : 0.5000-0.3333 0.3333 plane waves: 27196
maximum and minimum number of plane-waves per node : 27324 27144
maximum number of plane-waves: 27324
maximum index in each direction:
IXMAX= 24 IYMAX= 16 IZMAX= 16
IXMIN= -24 IYMIN= -16 IZMIN= -16
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 98 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 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 202614. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4276. kBytes
fftplans : 19239. kBytes
grid : 51955. kBytes
one-center: 119. kBytes
wavefun : 97025. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 49 NGY = 33 NGZ = 33
(NGX =160 NGY =100 NGZ =100)
gives a total of 53361 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 92.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2429
Maximum index for augmentation-charges 1458 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.155
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 2x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1518
total energy-change (2. order) : 0.6270248E+03 (-0.2836941E+04)
number of electron 92.0000000 magnetization
augmentation part 92.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3908.42120671
-Hartree energ DENC = -6513.76503122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 267.14782321
PAW double counting = 2545.15452263 -2522.51425245
entropy T*S EENTRO = -0.00174610
eigenvalues EBANDS = -587.39341633
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 627.02484321 eV
energy without entropy = 627.02658931 energy(sigma->0) = 627.02542524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1962
total energy-change (2. order) :-0.6964869E+03 (-0.6730439E+03)
number of electron 92.0000000 magnetization
augmentation part 92.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3908.42120671
-Hartree energ DENC = -6513.76503122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 267.14782321
PAW double counting = 2545.15452263 -2522.51425245
entropy T*S EENTRO = 0.00071289
eigenvalues EBANDS = -1283.88280056
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -69.46208203 eV
energy without entropy = -69.46279492 energy(sigma->0) = -69.46231966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1569
total energy-change (2. order) :-0.1552881E+03 (-0.1545570E+03)
number of electron 92.0000000 magnetization
augmentation part 92.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3908.42120671
-Hartree energ DENC = -6513.76503122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 267.14782321
PAW double counting = 2545.15452263 -2522.51425245
entropy T*S EENTRO = 0.01183916
eigenvalues EBANDS = -1439.18202897
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -224.75018418 eV
energy without entropy = -224.76202334 energy(sigma->0) = -224.75413056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1722
total energy-change (2. order) :-0.7057357E+01 (-0.7029676E+01)
number of electron 92.0000000 magnetization
augmentation part 92.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3908.42120671
-Hartree energ DENC = -6513.76503122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 267.14782321
PAW double counting = 2545.15452263 -2522.51425245
entropy T*S EENTRO = 0.01160175
eigenvalues EBANDS = -1446.23914840
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -231.80754102 eV
energy without entropy = -231.81914276 energy(sigma->0) = -231.81140827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.2003155E+00 (-0.2001822E+00)
number of electron 92.0000025 magnetization
augmentation part 4.1261948 magnetization
Broyden mixing:
rms(total) = 0.28261E+01 rms(broyden)= 0.28240E+01
rms(prec ) = 0.32488E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3908.42120671
-Hartree energ DENC = -6513.76503122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 267.14782321
PAW double counting = 2545.15452263 -2522.51425245
entropy T*S EENTRO = 0.01159998
eigenvalues EBANDS = -1446.43946213
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -232.00785650 eV
energy without entropy = -232.01945649 energy(sigma->0) = -232.01172317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1623
total energy-change (2. order) : 0.2109827E+02 (-0.5164174E+01)
number of electron 92.0000021 magnetization
augmentation part 3.5002505 magnetization
Broyden mixing:
rms(total) = 0.13674E+01 rms(broyden)= 0.13670E+01
rms(prec ) = 0.15077E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3233
1.3233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3908.42120671
-Hartree energ DENC = -6712.58872099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.32804401
PAW double counting = 4425.19459753 -4404.95748614
entropy T*S EENTRO = 0.01176988
eigenvalues EBANDS = -1235.29473142
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -210.90958367 eV
energy without entropy = -210.92135354 energy(sigma->0) = -210.91350696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1767
total energy-change (2. order) : 0.2962981E+01 (-0.7350150E+00)
number of electron 92.0000021 magnetization
augmentation part 3.3640245 magnetization
Broyden mixing:
rms(total) = 0.66625E+00 rms(broyden)= 0.66610E+00
rms(prec ) = 0.73236E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5626
1.3077 1.8175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3908.42120671
-Hartree energ DENC = -6811.40199407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 284.07159170
PAW double counting = 6540.60758189 -6520.97635681
entropy T*S EENTRO = 0.01242333
eigenvalues EBANDS = -1138.65679246
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -207.94660296 eV
energy without entropy = -207.95902629 energy(sigma->0) = -207.95074407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1659
total energy-change (2. order) : 0.8504541E+00 (-0.1013867E+00)
number of electron 92.0000022 magnetization
augmentation part 3.4005672 magnetization
Broyden mixing:
rms(total) = 0.15793E+00 rms(broyden)= 0.15788E+00
rms(prec ) = 0.21045E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5472
2.3370 1.1523 1.1523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3908.42120671
-Hartree energ DENC = -6859.28628221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 286.92336863
PAW double counting = 7849.60162057 -7830.03257092
entropy T*S EENTRO = 0.01545685
eigenvalues EBANDS = -1092.71468527
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -207.09614889 eV
energy without entropy = -207.11160574 energy(sigma->0) = -207.10130117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1677
total energy-change (2. order) : 0.1454089E+00 (-0.1996187E-01)
number of electron 92.0000021 magnetization
augmentation part 3.3765315 magnetization
Broyden mixing:
rms(total) = 0.63722E-01 rms(broyden)= 0.63685E-01
rms(prec ) = 0.10793E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5389
2.2823 1.0972 1.0972 1.6789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3908.42120671
-Hartree energ DENC = -6886.78851355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 288.25585540
PAW double counting = 8226.71740985 -8207.23578433
entropy T*S EENTRO = 0.01996260
eigenvalues EBANDS = -1066.31661347
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -206.95074003 eV
energy without entropy = -206.97070263 energy(sigma->0) = -206.95739423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1731
total energy-change (2. order) : 0.2398549E-01 (-0.4620539E-02)
number of electron 92.0000021 magnetization
augmentation part 3.3729175 magnetization
Broyden mixing:
rms(total) = 0.37878E-01 rms(broyden)= 0.37846E-01
rms(prec ) = 0.73206E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5225
2.0852 2.0852 1.0587 1.1917 1.1917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3908.42120671
-Hartree energ DENC = -6898.09565779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 288.47566964
PAW double counting = 8234.00604380 -8214.46757745
entropy T*S EENTRO = 0.02508826
eigenvalues EBANDS = -1055.26726446
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -206.92675454 eV
energy without entropy = -206.95184280 energy(sigma->0) = -206.93511729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.2621082E-02 (-0.2346641E-02)
number of electron 92.0000021 magnetization
augmentation part 3.3699361 magnetization
Broyden mixing:
rms(total) = 0.50469E-01 rms(broyden)= 0.50369E-01
rms(prec ) = 0.73340E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4207
2.3040 2.3040 1.2040 1.2040 1.0867 0.4217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3908.42120671
-Hartree energ DENC = -6907.40146857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 288.63441088
PAW double counting = 8211.67692977 -8192.11521304
entropy T*S EENTRO = 0.02440530
eigenvalues EBANDS = -1046.14014127
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -206.92413346 eV
energy without entropy = -206.94853876 energy(sigma->0) = -206.93226856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1596
total energy-change (2. order) : 0.1506377E-02 (-0.8809259E-03)
number of electron 92.0000021 magnetization
augmentation part 3.3724262 magnetization
Broyden mixing:
rms(total) = 0.20709E-01 rms(broyden)= 0.20661E-01
rms(prec ) = 0.37972E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4551
2.6985 2.6985 1.1928 1.0546 1.0546 0.9747 0.5120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3908.42120671
-Hartree energ DENC = -6911.91366841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 288.70780659
PAW double counting = 8202.71960131 -8183.14459635
entropy T*S EENTRO = 0.02444402
eigenvalues EBANDS = -1041.71315771
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -206.92262708 eV
energy without entropy = -206.94707111 energy(sigma->0) = -206.93077509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1461
total energy-change (2. order) :-0.6032223E-02 (-0.8767018E-03)
number of electron 92.0000021 magnetization
augmentation part 3.3695444 magnetization
Broyden mixing:
rms(total) = 0.15721E-01 rms(broyden)= 0.15717E-01
rms(prec ) = 0.25571E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4984
3.2566 2.5216 1.3306 1.3306 1.1438 1.1438 0.8126 0.4473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3908.42120671
-Hartree energ DENC = -6918.76756941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 288.83233700
PAW double counting = 8195.49143934 -8175.91252301
entropy T*S EENTRO = 0.02433214
eigenvalues EBANDS = -1034.99361883
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -206.92865931 eV
energy without entropy = -206.95299144 energy(sigma->0) = -206.93677002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1623
total energy-change (2. order) :-0.9089853E-02 (-0.4524756E-03)
number of electron 92.0000021 magnetization
augmentation part 3.3678325 magnetization
Broyden mixing:
rms(total) = 0.13403E-01 rms(broyden)= 0.13369E-01
rms(prec ) = 0.19848E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6242
4.2482 2.4232 2.1273 1.2618 1.0293 1.0293 1.0300 1.0300 0.4391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3908.42120671
-Hartree energ DENC = -6921.82788905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 288.86468050
PAW double counting = 8188.98613790 -8169.41173532
entropy T*S EENTRO = 0.02501290
eigenvalues EBANDS = -1031.97089955
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -206.93774916 eV
energy without entropy = -206.96276206 energy(sigma->0) = -206.94608679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1506
total energy-change (2. order) :-0.7305049E-02 (-0.2424990E-03)
number of electron 92.0000021 magnetization
augmentation part 3.3696038 magnetization
Broyden mixing:
rms(total) = 0.55539E-02 rms(broyden)= 0.55395E-02
rms(prec ) = 0.90988E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6377
4.7344 2.3589 2.3589 1.2665 1.2665 1.0545 1.0545 1.0274 0.8177 0.4380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3908.42120671
-Hartree energ DENC = -6923.73381613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 288.85585756
PAW double counting = 8182.06586538 -8162.48687766
entropy T*S EENTRO = 0.02450307
eigenvalues EBANDS = -1030.06752989
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -206.94505421 eV
energy without entropy = -206.96955728 energy(sigma->0) = -206.95322190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1695
total energy-change (2. order) :-0.4459818E-02 (-0.9054035E-04)
number of electron 92.0000021 magnetization
augmentation part 3.3692662 magnetization
Broyden mixing:
rms(total) = 0.55435E-02 rms(broyden)= 0.55392E-02
rms(prec ) = 0.79483E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6885
5.3966 2.5723 2.3633 1.6220 0.9991 0.9991 1.1836 1.1836 1.0000 0.8146
0.4389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3908.42120671
-Hartree energ DENC = -6924.38658655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 288.85527692
PAW double counting = 8183.74325707 -8164.16553578
entropy T*S EENTRO = 0.02447130
eigenvalues EBANDS = -1029.41734045
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -206.94951403 eV
energy without entropy = -206.97398533 energy(sigma->0) = -206.95767113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1722
total energy-change (2. order) :-0.3050258E-02 (-0.3570949E-04)
number of electron 92.0000021 magnetization
augmentation part 3.3689020 magnetization
Broyden mixing:
rms(total) = 0.25400E-02 rms(broyden)= 0.25291E-02
rms(prec ) = 0.40549E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7638
5.8933 2.7065 2.6214 1.7229 1.7229 1.0048 1.0048 1.1326 1.1326 0.9627
0.8221 0.4390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3908.42120671
-Hartree energ DENC = -6924.65167229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 288.84957955
PAW double counting = 8184.91454473 -8165.33730108
entropy T*S EENTRO = 0.02467276
eigenvalues EBANDS = -1029.14933141
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -206.95256428 eV
energy without entropy = -206.97723704 energy(sigma->0) = -206.96078854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1524
total energy-change (2. order) :-0.2649154E-02 (-0.2855024E-04)
number of electron 92.0000021 magnetization
augmentation part 3.3686912 magnetization
Broyden mixing:
rms(total) = 0.16574E-02 rms(broyden)= 0.16565E-02
rms(prec ) = 0.23889E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8566
6.8237 3.5566 2.3434 2.3434 0.9951 0.9951 1.3564 1.3226 1.1111 1.1111
0.8925 0.8453 0.4390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3908.42120671
-Hartree energ DENC = -6924.87049672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 288.84795949
PAW double counting = 8188.21457674 -8168.63780152
entropy T*S EENTRO = 0.02465036
eigenvalues EBANDS = -1028.93104525
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -206.95521344 eV
energy without entropy = -206.97986380 energy(sigma->0) = -206.96343023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1596
total energy-change (2. order) :-0.8810998E-03 (-0.9002288E-05)
number of electron 92.0000021 magnetization
augmentation part 3.3687398 magnetization
Broyden mixing:
rms(total) = 0.11008E-02 rms(broyden)= 0.11007E-02
rms(prec ) = 0.15175E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8902
6.9860 3.8874 2.2962 2.2962 1.6528 1.6528 1.0108 1.0108 1.2646 1.0950
1.0950 0.9417 0.8350 0.4390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3908.42120671
-Hartree energ DENC = -6924.84333757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 288.84317027
PAW double counting = 8188.51534768 -8168.93807709
entropy T*S EENTRO = 0.02463595
eigenvalues EBANDS = -1028.95477724
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -206.95609454 eV
energy without entropy = -206.98073049 energy(sigma->0) = -206.96430652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1659
total energy-change (2. order) :-0.4832099E-03 (-0.7072781E-05)
number of electron 92.0000021 magnetization
augmentation part 3.3689270 magnetization
Broyden mixing:
rms(total) = 0.11263E-02 rms(broyden)= 0.11236E-02
rms(prec ) = 0.14079E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9084
7.3502 4.3204 2.4458 2.4458 1.8329 1.6378 0.4390 1.0259 1.0259 1.0814
1.0814 1.2189 1.0155 0.8827 0.8225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3908.42120671
-Hartree energ DENC = -6924.80808103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 288.84177217
PAW double counting = 8187.85675770 -8168.27916685
entropy T*S EENTRO = 0.02458343
eigenvalues EBANDS = -1028.98938664
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -206.95657775 eV
energy without entropy = -206.98116118 energy(sigma->0) = -206.96477222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1182
total energy-change (2. order) :-0.1301537E-03 (-0.8398154E-06)
number of electron 92.0000021 magnetization
augmentation part 3.3688976 magnetization
Broyden mixing:
rms(total) = 0.54934E-03 rms(broyden)= 0.54904E-03
rms(prec ) = 0.67852E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9361
7.6340 4.6838 2.6600 2.6600 1.7016 1.7016 0.4390 1.2466 1.2466 1.0276
1.0276 1.1206 1.1206 1.0259 0.8408 0.8408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3908.42120671
-Hartree energ DENC = -6924.80942035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 288.84216949
PAW double counting = 8187.62181081 -8168.04447819
entropy T*S EENTRO = 0.02460990
eigenvalues EBANDS = -1028.98834304
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -206.95670790 eV
energy without entropy = -206.98131780 energy(sigma->0) = -206.96491120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1164
total energy-change (2. order) :-0.8502247E-04 (-0.1578687E-05)
number of electron 92.0000021 magnetization
augmentation part 3.3687844 magnetization
Broyden mixing:
rms(total) = 0.27778E-03 rms(broyden)= 0.27718E-03
rms(prec ) = 0.35988E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9131
7.6280 4.9433 2.6776 2.6776 2.0459 1.2004 1.2004 1.4224 1.4224 0.4390
0.9890 0.9890 1.1084 1.1084 0.9231 0.9231 0.8254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3908.42120671
-Hartree energ DENC = -6924.81230960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 288.84244895
PAW double counting = 8187.54180967 -8167.96455034
entropy T*S EENTRO = 0.02461367
eigenvalues EBANDS = -1028.98574874
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -206.95679292 eV
energy without entropy = -206.98140659 energy(sigma->0) = -206.96499748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1173
total energy-change (2. order) :-0.3032814E-04 (-0.2452334E-06)
number of electron 92.0000021 magnetization
augmentation part 3.3688267 magnetization
Broyden mixing:
rms(total) = 0.12211E-03 rms(broyden)= 0.12195E-03
rms(prec ) = 0.18010E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9308
7.8016 5.2177 3.0305 2.5202 2.2451 1.5711 1.5711 1.2174 1.2174 0.4390
1.0042 1.0042 1.1288 1.1288 1.0248 0.9039 0.9039 0.8249
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3908.42120671
-Hartree energ DENC = -6924.80465160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 288.84207607
PAW double counting = 8187.52614641 -8167.94869440
entropy T*S EENTRO = 0.02461050
eigenvalues EBANDS = -1028.99325370
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -206.95682325 eV
energy without entropy = -206.98143375 energy(sigma->0) = -206.96502675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) :-0.2414926E-04 (-0.2327990E-06)
number of electron 92.0000021 magnetization
augmentation part 3.3688489 magnetization
Broyden mixing:
rms(total) = 0.15193E-03 rms(broyden)= 0.15186E-03
rms(prec ) = 0.18361E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9212
7.8832 5.4110 3.2977 2.4169 2.4169 1.6348 1.6348 0.4390 1.0985 1.0985
0.9862 0.9862 1.1446 1.1446 1.0898 1.0898 0.9427 0.9427 0.8438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3908.42120671
-Hartree energ DENC = -6924.80238112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 288.84197217
PAW double counting = 8187.51925956 -8167.94178257
entropy T*S EENTRO = 0.02461195
eigenvalues EBANDS = -1028.99547085
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -206.95684740 eV
energy without entropy = -206.98145935 energy(sigma->0) = -206.96505138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------