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 12:35:45
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 0.313 0.488 0.547- 11 1.66 14 1.67 3 1.89 4 1.90 2 2.54
2 0.482 0.473 0.544- 13 1.66 4 1.81 12 1.86 3 1.89 1 2.54
3 0.397 0.429 0.676- 17 1.07 16 1.10 1 1.89 2 1.89
4 0.403 0.523 0.417- 19 1.09 18 1.09 2 1.81 1 1.90
5 0.507 0.717 0.652- 21 1.12 22 1.13 20 1.16 13 1.48
6 0.220 0.645 0.705- 24 1.09 23 1.11 25 1.11 14 1.42
7 0.557 0.238 0.410- 27 1.09 28 1.13 26 1.18 12 1.39
8 0.589 0.253 0.631- 29 1.12 31 1.15 30 1.16 12 1.40
9 0.213 0.259 0.579- 34 1.09 33 1.09 32 1.11 11 1.47
10 0.186 0.397 0.376- 37 1.09 35 1.10 36 1.11 11 1.49
11 0.239 0.375 0.499- 9 1.47 10 1.49 1 1.66
12 0.549 0.318 0.522- 7 1.39 8 1.40 2 1.86
13 0.549 0.596 0.593- 5 1.48 2 1.66
14 0.278 0.640 0.593- 6 1.42 1 1.67
15 0.694 0.485 0.399- 38 1.00 39 1.17
16 0.402 0.484 0.770- 3 1.10
17 0.395 0.325 0.701- 3 1.07
18 0.426 0.622 0.387- 4 1.09
19 0.399 0.462 0.327- 4 1.09
20 0.450 0.757 0.583- 5 1.16
21 0.565 0.788 0.657- 5 1.12
22 0.480 0.690 0.755- 5 1.13
23 0.254 0.612 0.799- 6 1.11
24 0.201 0.749 0.718- 6 1.09
25 0.158 0.584 0.692- 6 1.11
26 0.631 0.219 0.375- 7 1.18
27 0.522 0.278 0.323- 7 1.09
28 0.527 0.136 0.431- 7 1.13
29 0.572 0.309 0.724- 8 1.12
30 0.666 0.241 0.628- 8 1.16
31 0.557 0.149 0.643- 8 1.15
32 0.257 0.254 0.667- 9 1.11
33 0.220 0.169 0.517- 9 1.09
34 0.143 0.269 0.609- 9 1.09
35 0.191 0.309 0.310- 10 1.10
36 0.212 0.487 0.323- 10 1.11
37 0.115 0.412 0.401- 10 1.09
38 0.661 0.570 0.412- 15 1.00
39 0.639 0.425 0.457- 15 1.17
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)
0.313346290 0.488034030 0.547217370
0.482492380 0.473006370 0.544007560
0.396758390 0.428781240 0.675718010
0.402659470 0.522646000 0.417359820
0.506720490 0.717218950 0.652017400
0.220201450 0.644636840 0.705316880
0.557271090 0.237527810 0.409578600
0.589026930 0.252503400 0.630596870
0.212602890 0.259145290 0.578657270
0.185598090 0.397450040 0.375547890
0.239180810 0.375126460 0.498512450
0.549152630 0.317671520 0.522052490
0.548543390 0.596394470 0.593178400
0.277557120 0.639949550 0.592998170
0.693958400 0.484665630 0.398953090
0.402382180 0.483807210 0.770484810
0.394555460 0.325052950 0.700907840
0.426176220 0.621633320 0.386840740
0.399156900 0.462424550 0.326859730
0.450413420 0.757147900 0.583353100
0.564706130 0.788232410 0.657362450
0.480171980 0.689884290 0.754647350
0.253980620 0.612124430 0.799019860
0.201080030 0.749303120 0.718487120
0.158495600 0.583859170 0.692316260
0.631257780 0.218869610 0.375270050
0.522371820 0.277587390 0.323189610
0.527358410 0.136151390 0.430593720
0.571553220 0.309016980 0.723875360
0.665924960 0.240887720 0.627921530
0.557122440 0.148533010 0.642706580
0.256952970 0.254314570 0.667359200
0.219763540 0.169493260 0.517131230
0.143101630 0.268569480 0.608950510
0.191494220 0.309378430 0.310451140
0.211720750 0.486882090 0.323406430
0.115328860 0.412155500 0.400982550
0.660924590 0.570451820 0.412041610
0.639174620 0.425261050 0.457467240
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)
0.31334629 0.48803403 0.54721737
0.48249238 0.47300637 0.54400756
0.39675839 0.42878124 0.67571801
0.40265947 0.52264600 0.41735982
0.50672049 0.71721895 0.65201740
0.22020145 0.64463684 0.70531688
0.55727109 0.23752781 0.40957860
0.58902693 0.25250340 0.63059687
0.21260289 0.25914529 0.57865727
0.18559809 0.39745004 0.37554789
0.23918081 0.37512646 0.49851245
0.54915263 0.31767152 0.52205249
0.54854339 0.59639447 0.59317840
0.27755712 0.63994955 0.59299817
0.69395840 0.48466563 0.39895309
0.40238218 0.48380721 0.77048481
0.39455546 0.32505295 0.70090784
0.42617622 0.62163332 0.38684074
0.39915690 0.46242455 0.32685973
0.45041342 0.75714790 0.58335310
0.56470613 0.78823241 0.65736245
0.48017198 0.68988429 0.75464735
0.25398062 0.61212443 0.79901986
0.20108003 0.74930312 0.71848712
0.15849560 0.58385917 0.69231626
0.63125778 0.21886961 0.37527005
0.52237182 0.27758739 0.32318961
0.52735841 0.13615139 0.43059372
0.57155322 0.30901698 0.72387536
0.66592496 0.24088772 0.62792153
0.55712244 0.14853301 0.64270658
0.25695297 0.25431457 0.66735920
0.21976354 0.16949326 0.51713123
0.14310163 0.26856948 0.60895051
0.19149422 0.30937843 0.31045114
0.21172075 0.48688209 0.32340643
0.11532886 0.41215550 0.40098255
0.66092459 0.57045182 0.41204161
0.63917462 0.42526105 0.45746724
position of ions in cartesian coordinates (Angst):
4.70019435 4.88034030 5.47217370
7.23738570 4.73006370 5.44007560
5.95137585 4.28781240 6.75718010
6.03989205 5.22646000 4.17359820
7.60080735 7.17218950 6.52017400
3.30302175 6.44636840 7.05316880
8.35906635 2.37527810 4.09578600
8.83540395 2.52503400 6.30596870
3.18904335 2.59145290 5.78657270
2.78397135 3.97450040 3.75547890
3.58771215 3.75126460 4.98512450
8.23728945 3.17671520 5.22052490
8.22815085 5.96394470 5.93178400
4.16335680 6.39949550 5.92998170
10.40937600 4.84665630 3.98953090
6.03573270 4.83807210 7.70484810
5.91833190 3.25052950 7.00907840
6.39264330 6.21633320 3.86840740
5.98735350 4.62424550 3.26859730
6.75620130 7.57147900 5.83353100
8.47059195 7.88232410 6.57362450
7.20257970 6.89884290 7.54647350
3.80970930 6.12124430 7.99019860
3.01620045 7.49303120 7.18487120
2.37743400 5.83859170 6.92316260
9.46886670 2.18869610 3.75270050
7.83557730 2.77587390 3.23189610
7.91037615 1.36151390 4.30593720
8.57329830 3.09016980 7.23875360
9.98887440 2.40887720 6.27921530
8.35683660 1.48533010 6.42706580
3.85429455 2.54314570 6.67359200
3.29645310 1.69493260 5.17131230
2.14652445 2.68569480 6.08950510
2.87241330 3.09378430 3.10451140
3.17581125 4.86882090 3.23406430
1.72993290 4.12155500 4.00982550
9.91386885 5.70451820 4.12041610
9.58761930 4.25261050 4.57467240
--------------------------------------------------------------------------------------------------------
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 2426
Maximum index for augmentation-charges 1442 (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) : 0.6104841E+03 (-0.2823910E+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 = 3663.29293548
-Hartree energ DENC = -6295.29895143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 266.08672279
PAW double counting = 2545.15452263 -2522.51425245
entropy T*S EENTRO = 0.00115635
eigenvalues EBANDS = -576.21377497
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 610.48409515 eV
energy without entropy = 610.48293879 energy(sigma->0) = 610.48370970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1962
total energy-change (2. order) :-0.6822201E+03 (-0.6589732E+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 = 3663.29293548
-Hartree energ DENC = -6295.29895143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 266.08672279
PAW double counting = 2545.15452263 -2522.51425245
entropy T*S EENTRO = 0.00723351
eigenvalues EBANDS = -1258.43990294
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -71.73595566 eV
energy without entropy = -71.74318917 energy(sigma->0) = -71.73836683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1560
total energy-change (2. order) :-0.1529014E+03 (-0.1521028E+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 = 3663.29293548
-Hartree energ DENC = -6295.29895143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 266.08672279
PAW double counting = 2545.15452263 -2522.51425245
entropy T*S EENTRO = 0.01261315
eigenvalues EBANDS = -1411.34666910
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -224.63734219 eV
energy without entropy = -224.64995534 energy(sigma->0) = -224.64154657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1677
total energy-change (2. order) :-0.7330355E+01 (-0.7301409E+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 = 3663.29293548
-Hartree energ DENC = -6295.29895143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 266.08672279
PAW double counting = 2545.15452263 -2522.51425245
entropy T*S EENTRO = 0.01165637
eigenvalues EBANDS = -1418.67606709
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -231.96769695 eV
energy without entropy = -231.97935332 energy(sigma->0) = -231.97158241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1875
total energy-change (2. order) :-0.2187678E+00 (-0.2186129E+00)
number of electron 92.0000014 magnetization
augmentation part 3.9767295 magnetization
Broyden mixing:
rms(total) = 0.27016E+01 rms(broyden)= 0.26995E+01
rms(prec ) = 0.31194E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3663.29293548
-Hartree energ DENC = -6295.29895143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 266.08672279
PAW double counting = 2545.15452263 -2522.51425245
entropy T*S EENTRO = 0.01164509
eigenvalues EBANDS = -1418.89482360
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -232.18646475 eV
energy without entropy = -232.19810984 energy(sigma->0) = -232.19034644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1647
total energy-change (2. order) : 0.1956265E+02 (-0.4858028E+01)
number of electron 92.0000019 magnetization
augmentation part 3.3454118 magnetization
Broyden mixing:
rms(total) = 0.13383E+01 rms(broyden)= 0.13379E+01
rms(prec ) = 0.14710E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3029
1.3029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3663.29293548
-Hartree energ DENC = -6485.79620264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.78956745
PAW double counting = 4335.52236643 -4314.99487723
entropy T*S EENTRO = 0.01332493
eigenvalues EBANDS = -1217.42666363
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -212.62381245 eV
energy without entropy = -212.63713739 energy(sigma->0) = -212.62825410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1785
total energy-change (2. order) : 0.2660974E+01 (-0.6579611E+00)
number of electron 92.0000020 magnetization
augmentation part 3.2395703 magnetization
Broyden mixing:
rms(total) = 0.65704E+00 rms(broyden)= 0.65691E+00
rms(prec ) = 0.72167E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5303
1.2534 1.8073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3663.29293548
-Hartree energ DENC = -6573.70971089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 281.98642937
PAW double counting = 6287.06922431 -6266.92764598
entropy T*S EENTRO = 0.01673215
eigenvalues EBANDS = -1131.66653969
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -209.96283850 eV
energy without entropy = -209.97957065 energy(sigma->0) = -209.96841588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1677
total energy-change (2. order) : 0.8083399E+00 (-0.9548691E-01)
number of electron 92.0000019 magnetization
augmentation part 3.2724353 magnetization
Broyden mixing:
rms(total) = 0.16968E+00 rms(broyden)= 0.16964E+00
rms(prec ) = 0.21794E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5431
2.3426 1.1434 1.1434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3663.29293548
-Hartree energ DENC = -6619.28041456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 284.82602908
PAW double counting = 7509.60282626 -7489.51078947
entropy T*S EENTRO = 0.02293196
eigenvalues EBANDS = -1088.08375406
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -209.15449857 eV
energy without entropy = -209.17743053 energy(sigma->0) = -209.16214256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1659
total energy-change (2. order) : 0.1463311E+00 (-0.1869687E-01)
number of electron 92.0000019 magnetization
augmentation part 3.2489099 magnetization
Broyden mixing:
rms(total) = 0.60874E-01 rms(broyden)= 0.60838E-01
rms(prec ) = 0.10238E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5331
2.2676 1.0815 1.0815 1.7019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3663.29293548
-Hartree energ DENC = -6646.37003756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 286.19567410
PAW double counting = 7898.49085657 -7878.46509192
entropy T*S EENTRO = 0.02539216
eigenvalues EBANDS = -1062.15363302
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -209.00816745 eV
energy without entropy = -209.03355961 energy(sigma->0) = -209.01663150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1713
total energy-change (2. order) : 0.1497076E-01 (-0.4408270E-02)
number of electron 92.0000019 magnetization
augmentation part 3.2461294 magnetization
Broyden mixing:
rms(total) = 0.43254E-01 rms(broyden)= 0.43212E-01
rms(prec ) = 0.74853E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3867
2.2073 1.7766 1.0735 1.0735 0.8026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3663.29293548
-Hartree energ DENC = -6656.45124268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 286.39812692
PAW double counting = 7892.71569208 -7872.63176563
entropy T*S EENTRO = 0.02347850
eigenvalues EBANDS = -1052.31615812
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -208.99319669 eV
energy without entropy = -209.01667519 energy(sigma->0) = -209.00102286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1830
total energy-change (2. order) :-0.1848973E-03 (-0.1256975E-02)
number of electron 92.0000019 magnetization
augmentation part 3.2465255 magnetization
Broyden mixing:
rms(total) = 0.30043E-01 rms(broyden)= 0.29992E-01
rms(prec ) = 0.57619E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4067
2.2602 2.2602 1.1784 1.1784 1.0378 0.5254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3663.29293548
-Hartree energ DENC = -6660.33555276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 286.46649885
PAW double counting = 7879.76265701 -7859.67086381
entropy T*S EENTRO = 0.02499534
eigenvalues EBANDS = -1048.50978844
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -208.99338159 eV
energy without entropy = -209.01837692 energy(sigma->0) = -209.00171337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1434
total energy-change (2. order) :-0.2107448E-02 (-0.1334545E-02)
number of electron 92.0000019 magnetization
augmentation part 3.2478829 magnetization
Broyden mixing:
rms(total) = 0.23992E-01 rms(broyden)= 0.23985E-01
rms(prec ) = 0.40464E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4481
2.6637 2.6637 1.2163 1.0476 1.0476 0.7488 0.7488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3663.29293548
-Hartree energ DENC = -6669.05355601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 286.63039063
PAW double counting = 7861.58094552 -7841.47157835
entropy T*S EENTRO = 0.02531442
eigenvalues EBANDS = -1039.97567747
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -208.99548904 eV
energy without entropy = -209.02080346 energy(sigma->0) = -209.00392718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1515
total energy-change (2. order) :-0.4656983E-02 (-0.6808340E-03)
number of electron 92.0000019 magnetization
augmentation part 3.2447350 magnetization
Broyden mixing:
rms(total) = 0.15571E-01 rms(broyden)= 0.15568E-01
rms(prec ) = 0.25820E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5547
3.5392 2.4677 1.3591 1.3591 1.0557 1.0557 1.0215 0.5798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3663.29293548
-Hartree energ DENC = -6674.94459110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 286.74186226
PAW double counting = 7848.77781711 -7828.66553975
entropy T*S EENTRO = 0.02569575
eigenvalues EBANDS = -1034.20406252
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -209.00014602 eV
energy without entropy = -209.02584177 energy(sigma->0) = -209.00871127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1464
total energy-change (2. order) :-0.1030481E-01 (-0.7558125E-03)
number of electron 92.0000019 magnetization
augmentation part 3.2426480 magnetization
Broyden mixing:
rms(total) = 0.25565E-01 rms(broyden)= 0.25490E-01
rms(prec ) = 0.34659E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5822
4.0912 2.3689 1.9810 1.2948 1.0703 1.0703 0.9191 0.9191 0.5248
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3663.29293548
-Hartree energ DENC = -6678.97512686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 286.79324618
PAW double counting = 7843.93981711 -7823.82704756
entropy T*S EENTRO = 0.02362200
eigenvalues EBANDS = -1030.23363392
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -209.01045083 eV
energy without entropy = -209.03407283 energy(sigma->0) = -209.01832483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1758
total energy-change (2. order) :-0.4593023E-02 (-0.2860328E-03)
number of electron 92.0000019 magnetization
augmentation part 3.2431686 magnetization
Broyden mixing:
rms(total) = 0.10208E-01 rms(broyden)= 0.10091E-01
rms(prec ) = 0.14522E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5504
4.4034 2.4146 2.0231 1.0456 1.0456 1.1417 1.1417 0.8959 0.8959 0.4967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3663.29293548
-Hartree energ DENC = -6680.09870609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 286.79154530
PAW double counting = 7844.73583874 -7824.62352060
entropy T*S EENTRO = 0.02579771
eigenvalues EBANDS = -1029.11467115
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -209.01504386 eV
energy without entropy = -209.04084157 energy(sigma->0) = -209.02364309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1605
total energy-change (2. order) :-0.3171400E-02 (-0.1101810E-03)
number of electron 92.0000019 magnetization
augmentation part 3.2440185 magnetization
Broyden mixing:
rms(total) = 0.99918E-02 rms(broyden)= 0.99860E-02
rms(prec ) = 0.13871E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6672
5.3814 2.5150 2.5150 1.3466 0.9531 0.9531 1.1117 1.1117 0.9700 0.9700
0.5120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3663.29293548
-Hartree energ DENC = -6680.50563151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 286.78280222
PAW double counting = 7843.92178889 -7823.80789179
entropy T*S EENTRO = 0.02572155
eigenvalues EBANDS = -1028.70367684
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -209.01821526 eV
energy without entropy = -209.04393681 energy(sigma->0) = -209.02678911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.3951918E-02 (-0.7267633E-04)
number of electron 92.0000019 magnetization
augmentation part 3.2436486 magnetization
Broyden mixing:
rms(total) = 0.23468E-02 rms(broyden)= 0.22962E-02
rms(prec ) = 0.38804E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6808
5.8182 2.8178 2.3934 1.6498 0.9120 0.9120 0.9982 0.9982 1.1606 1.0662
0.9320 0.5116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3663.29293548
-Hartree energ DENC = -6680.88499329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 286.77457625
PAW double counting = 7845.46659063 -7825.35297906
entropy T*S EENTRO = 0.02490265
eigenvalues EBANDS = -1028.31893658
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -209.02216717 eV
energy without entropy = -209.04706983 energy(sigma->0) = -209.03046806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1695
total energy-change (2. order) :-0.2054748E-02 (-0.2411105E-04)
number of electron 92.0000019 magnetization
augmentation part 3.2434904 magnetization
Broyden mixing:
rms(total) = 0.20071E-02 rms(broyden)= 0.20043E-02
rms(prec ) = 0.29347E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7275
6.2883 3.0369 2.4692 2.1430 0.9054 0.9054 1.0467 1.0467 1.1530 1.1530
0.8994 0.8994 0.5115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3663.29293548
-Hartree energ DENC = -6681.00550465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 286.77108005
PAW double counting = 7846.60753616 -7826.49379585
entropy T*S EENTRO = 0.02491589
eigenvalues EBANDS = -1028.19712575
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -209.02422192 eV
energy without entropy = -209.04913781 energy(sigma->0) = -209.03252722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1506
total energy-change (2. order) :-0.1520336E-02 (-0.1691503E-04)
number of electron 92.0000019 magnetization
augmentation part 3.2434476 magnetization
Broyden mixing:
rms(total) = 0.96919E-03 rms(broyden)= 0.96878E-03
rms(prec ) = 0.14804E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7642
6.7453 3.4732 2.3407 2.2910 0.9230 0.9230 1.2886 1.2886 0.9498 0.9498
1.0196 1.0196 0.9751 0.5117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3663.29293548
-Hartree energ DENC = -6681.01956385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 286.76832227
PAW double counting = 7848.52278309 -7828.40903441
entropy T*S EENTRO = 0.02494534
eigenvalues EBANDS = -1028.18186692
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -209.02574226 eV
energy without entropy = -209.05068760 energy(sigma->0) = -209.03405737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1551
total energy-change (2. order) :-0.4559903E-03 (-0.4282044E-05)
number of electron 92.0000019 magnetization
augmentation part 3.2435205 magnetization
Broyden mixing:
rms(total) = 0.11124E-02 rms(broyden)= 0.11103E-02
rms(prec ) = 0.15412E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8366
7.2024 4.0234 2.4837 2.4837 1.6485 0.9342 0.9342 1.1772 1.1772 1.1033
1.1033 0.9334 0.9334 0.8990 0.5117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3663.29293548
-Hartree energ DENC = -6681.00916714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 286.76689824
PAW double counting = 7848.40996682 -7828.29622096
entropy T*S EENTRO = 0.02503401
eigenvalues EBANDS = -1028.19138145
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -209.02619825 eV
energy without entropy = -209.05123226 energy(sigma->0) = -209.03454292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1296
total energy-change (2. order) :-0.3244217E-03 (-0.2912620E-05)
number of electron 92.0000019 magnetization
augmentation part 3.2435205 magnetization
Broyden mixing:
rms(total) = 0.45298E-03 rms(broyden)= 0.44872E-03
rms(prec ) = 0.65179E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8579
7.5685 4.4987 2.5290 2.5290 1.7500 0.9324 0.9324 1.3286 1.1729 1.1729
1.0176 1.0176 0.9262 0.9192 0.9192 0.5118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3663.29293548
-Hartree energ DENC = -6680.97865983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 286.76618509
PAW double counting = 7848.06470198 -7827.95082017
entropy T*S EENTRO = 0.02493063
eigenvalues EBANDS = -1028.22153260
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -209.02652267 eV
energy without entropy = -209.05145330 energy(sigma->0) = -209.03483288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1182
total energy-change (2. order) :-0.9372724E-04 (-0.6583794E-06)
number of electron 92.0000019 magnetization
augmentation part 3.2435001 magnetization
Broyden mixing:
rms(total) = 0.40918E-03 rms(broyden)= 0.40896E-03
rms(prec ) = 0.57123E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8605
7.6370 4.7788 2.6187 2.6187 1.7998 0.9392 0.9392 0.5118 1.2610 1.2610
1.3168 0.9938 0.9938 0.9755 0.9755 1.0647 0.9437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3663.29293548
-Hartree energ DENC = -6680.97719379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 286.76638253
PAW double counting = 7847.97624976 -7827.86239611
entropy T*S EENTRO = 0.02493101
eigenvalues EBANDS = -1028.22326202
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -209.02661640 eV
energy without entropy = -209.05154741 energy(sigma->0) = -209.03492673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1110
total energy-change (2. order) :-0.6550909E-04 (-0.6445744E-06)
number of electron 92.0000019 magnetization
augmentation part 3.2434880 magnetization
Broyden mixing:
rms(total) = 0.35907E-03 rms(broyden)= 0.35701E-03
rms(prec ) = 0.47585E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8837
7.7269 5.0865 2.8300 2.6273 2.1292 1.3906 1.3906 1.2439 1.2439 0.9392
0.9392 0.5118 0.9841 0.9841 1.0117 1.0117 0.9281 0.9281
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3663.29293548
-Hartree energ DENC = -6680.97708636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 286.76647646
PAW double counting = 7847.79763491 -7827.68383757
entropy T*S EENTRO = 0.02498665
eigenvalues EBANDS = -1028.22352823
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -209.02668191 eV
energy without entropy = -209.05166856 energy(sigma->0) = -209.03501079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1110
total energy-change (2. order) :-0.2824361E-04 (-0.1952483E-06)
number of electron 92.0000019 magnetization
augmentation part 3.2434898 magnetization
Broyden mixing:
rms(total) = 0.12699E-03 rms(broyden)= 0.12679E-03
rms(prec ) = 0.17205E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9075
7.8206 5.4306 3.2505 2.5872 2.2903 1.5514 1.2658 1.2658 0.9405 0.9405
0.5118 1.3044 1.1440 1.1440 0.9959 0.9959 0.9593 0.9593 0.8839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3663.29293548
-Hartree energ DENC = -6680.97269944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 286.76640963
PAW double counting = 7847.70544444 -7827.59163920
entropy T*S EENTRO = 0.02496757
eigenvalues EBANDS = -1028.22786538
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -209.02671015 eV
energy without entropy = -209.05167772 energy(sigma->0) = -209.03503267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------