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 2024.09.13 12:05:52
running on 2 total cores
distrk: each k-point on 2 cores, 1 groups
distr: one band on NCORE= 1 cores, 2 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 60
ALGO = Normal (blocked Davidson)
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.75 0.32 0.77 1.11 0.73
NPAR = 2
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
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 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
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 Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
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 = 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
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 = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
PAW_PBE N 08Apr2002 :
energy of atom 1 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 4 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 5 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (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 0.774 0.944 0.116- 19 0.86
2 0.976 0.825 0.427-
3 0.659 0.563 0.332-
4 0.129 0.285 0.925-
5 0.838 0.532 0.346-
6 0.891 0.434 0.215-
7 0.453 0.316 0.073-
8 0.983 0.816 0.947-
9 0.628 0.134 0.200-
10 0.739 0.721 0.710-
11 0.258 0.372 0.591-
12 0.467 0.938 0.083-
13 0.379 0.535 0.853-
14 0.906 0.738 0.791-
15 0.774 0.944 0.957-
16 0.381 0.220 0.584-
17 0.052 0.219 0.228-
18 0.464 0.986 0.352-
19 0.764 0.999 0.111- 1 0.86
20 0.214 0.988 0.258-
21 0.379 0.149 0.657-
22 0.304 0.804 0.570-
23 0.633 0.080 0.842-
24 0.082 0.756 0.105-
25 0.913 0.361 0.016-
26 0.186 0.579 0.866-
27 0.264 0.655 0.377-
28 0.514 0.462 0.046-
29 0.204 0.423 0.997-
30 0.746 0.329 0.799-
31 0.705 0.745 0.889-
32 0.469 0.645 0.700-
33 0.980 0.414 0.288-
34 0.360 0.470 0.089-
35 0.278 0.542 0.164-
36 0.642 0.700 0.570-
LATTYP: Found a simple tetragonal cell.
ALAT = 15.0000000000
C/A-ratio = 1.3333333333
Lattice vectors:
A1 = ( 0.0000000000, 15.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 15.0000000000)
A3 = ( 20.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
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 overall configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 4500.0000
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
position of ions in fractional coordinates (direct lattice)
0.774414300 0.943584570 0.116194880
0.976250620 0.825110080 0.427328520
0.659169190 0.562885460 0.332071260
0.128826400 0.284852150 0.924636780
0.837554960 0.531531550 0.345806450
0.890850370 0.433759660 0.214836770
0.453325450 0.316478380 0.073174150
0.982949800 0.816258850 0.946509070
0.628291250 0.134046300 0.200464120
0.739034830 0.720823650 0.710298730
0.257832170 0.372266180 0.591472620
0.466929140 0.937789390 0.082693520
0.379207240 0.535254150 0.853289040
0.906394990 0.738330130 0.790988710
0.774347040 0.944463660 0.956626090
0.381110620 0.220103430 0.584365380
0.051953540 0.218879460 0.227882180
0.463847120 0.986232680 0.352293980
0.763897950 0.999038050 0.110698410
0.213574120 0.987771470 0.257976820
0.379326530 0.149305240 0.657163070
0.304165740 0.803634110 0.569974600
0.633384520 0.080339120 0.841909500
0.081732730 0.755792560 0.104626360
0.912713240 0.360990020 0.015719230
0.185769010 0.579282950 0.865853210
0.264478460 0.655419330 0.377422050
0.513733400 0.462266800 0.045694140
0.204264540 0.423039080 0.996992870
0.746095930 0.329497100 0.798789750
0.704847540 0.745147280 0.888924390
0.468669070 0.644577750 0.700270910
0.979792570 0.413759890 0.287755230
0.359695200 0.469785710 0.088714230
0.277841500 0.541513090 0.163615420
0.642169300 0.700298030 0.569765530
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.025000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.033333333 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.500000000
Length of vectors
0.025000000 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 8 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 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.500000 0.000000 1.000000
0.500000 0.000000 0.500000 1.000000
0.000000 0.500000 0.500000 1.000000
0.500000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.025000 0.000000 0.000000 1.000000
0.000000 0.033333 0.000000 1.000000
0.000000 0.000000 0.033333 1.000000
0.025000 0.033333 0.000000 1.000000
0.025000 0.000000 0.033333 1.000000
0.000000 0.033333 0.033333 1.000000
0.025000 0.033333 0.033333 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 80
number of dos NEDOS = 301 number of ions NIONS = 36
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 627200
max r-space proj IRMAX = 2665 max aug-charges IRDMAX= 4859
dimension x,y,z NGX = 98 NGY = 80 NGZ = 80
dimension x,y,z NGXF= 196 NGYF= 160 NGZF= 160
support grid NGXF= 196 NGYF= 160 NGZF= 160
ions per type = 1 22 7 2 4
NGX,Y,Z is equivalent to a cutoff of 8.15, 8.87, 8.87 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.29, 17.73, 17.73 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 32.61 24.46 24.46*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 60; 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= -0.914E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 14.00 1.00 12.01 28.09 16.00
Ionic Valenz
ZVAL = 5.00 1.00 4.00 4.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 0.75 0.32 0.77 1.11 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 87.0000 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 = 0.31E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 125.00 843.54
Fermi-wavevector in a.u.,A,eV,Ry = 0.439383 0.830314 2.626712 0.193058
Thomas-Fermi vector in A = 1.413435
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
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 36
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4500.00
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.02500000 0.00000000 0.00000000 0.125
0.00000000 0.03333333 0.00000000 0.125
0.00000000 0.00000000 0.03333333 0.125
0.02500000 0.03333333 0.00000000 0.125
0.02500000 0.00000000 0.03333333 0.125
0.00000000 0.03333333 0.03333333 0.125
0.02500000 0.03333333 0.03333333 0.125
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.125
0.00000000 0.50000000 0.00000000 0.125
0.00000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.00000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.77441430 0.94358457 0.11619488
0.97625062 0.82511008 0.42732852
0.65916919 0.56288546 0.33207126
0.12882640 0.28485215 0.92463678
0.83755496 0.53153155 0.34580645
0.89085037 0.43375966 0.21483677
0.45332545 0.31647838 0.07317415
0.98294980 0.81625885 0.94650907
0.62829125 0.13404630 0.20046412
0.73903483 0.72082365 0.71029873
0.25783217 0.37226618 0.59147262
0.46692914 0.93778939 0.08269352
0.37920724 0.53525415 0.85328904
0.90639499 0.73833013 0.79098871
0.77434704 0.94446366 0.95662609
0.38111062 0.22010343 0.58436538
0.05195354 0.21887946 0.22788218
0.46384712 0.98623268 0.35229398
0.76389795 0.99903805 0.11069841
0.21357412 0.98777147 0.25797682
0.37932653 0.14930524 0.65716307
0.30416574 0.80363411 0.56997460
0.63338452 0.08033912 0.84190950
0.08173273 0.75579256 0.10462636
0.91271324 0.36099002 0.01571923
0.18576901 0.57928295 0.86585321
0.26447846 0.65541933 0.37742205
0.51373340 0.46226680 0.04569414
0.20426454 0.42303908 0.99699287
0.74609593 0.32949710 0.79878975
0.70484754 0.74514728 0.88892439
0.46866907 0.64457775 0.70027091
0.97979257 0.41375989 0.28775523
0.35969520 0.46978571 0.08871423
0.27784150 0.54151309 0.16361542
0.64216930 0.70029803 0.56976553
position of ions in cartesian coordinates (Angst):
15.48828600 14.15376855 1.74292320
19.52501240 12.37665120 6.40992780
13.18338380 8.44328190 4.98106890
2.57652800 4.27278225 13.86955170
16.75109920 7.97297325 5.18709675
17.81700740 6.50639490 3.22255155
9.06650900 4.74717570 1.09761225
19.65899600 12.24388275 14.19763605
12.56582500 2.01069450 3.00696180
14.78069660 10.81235475 10.65448095
5.15664340 5.58399270 8.87208930
9.33858280 14.06684085 1.24040280
7.58414480 8.02881225 12.79933560
18.12789980 11.07495195 11.86483065
15.48694080 14.16695490 14.34939135
7.62221240 3.30155145 8.76548070
1.03907080 3.28319190 3.41823270
9.27694240 14.79349020 5.28440970
15.27795900 14.98557075 1.66047615
4.27148240 14.81657205 3.86965230
7.58653060 2.23957860 9.85744605
6.08331480 12.05451165 8.54961900
12.66769040 1.20508680 12.62864250
1.63465460 11.33688840 1.56939540
18.25426480 5.41485030 0.23578845
3.71538020 8.68924425 12.98779815
5.28956920 9.83128995 5.66133075
10.27466800 6.93400200 0.68541210
4.08529080 6.34558620 14.95489305
14.92191860 4.94245650 11.98184625
14.09695080 11.17720920 13.33386585
9.37338140 9.66866625 10.50406365
19.59585140 6.20639835 4.31632845
7.19390400 7.04678565 1.33071345
5.55683000 8.12269635 2.45423130
12.84338600 10.50447045 8.54648295
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 81909
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 81810
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 81748
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 81748
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 81700
k-point 6 : 0.5000 0.0000 0.5000 plane waves: 81700
k-point 7 : 0.0000 0.5000 0.5000 plane waves: 81676
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 81648
maximum and minimum number of plane-waves per node : 81909 81648
maximum number of plane-waves: 81909
maximum index in each direction:
IXMAX= 32 IYMAX= 24 IZMAX= 24
IXMIN= -33 IYMIN= -24 IZMIN= -24
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 140 to avoid them
WARNING: aliasing errors must be expected set NGY to 98 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 1277129. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4070. kBytes
fftplans : 87706. kBytes
grid : 314101. kBytes
one-center: 221. kBytes
wavefun : 841031. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 65 NGY = 49 NGZ = 49
(NGX =196 NGY =160 NGZ =160)
gives a total of 156065 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 87.0000000 magnetization 36.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2535
Maximum index for augmentation-charges 2260 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.107
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2768
total energy-change (2. order) : 0.5149456E+03 (-0.1818616E+04)
number of electron 87.0000000 magnetization 36.0000000
augmentation part 87.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -415.65557452
-Hartree energ DENC = -2491.21095230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 226.86961317
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.00059598
eigenvalues EBANDS = -338.21673223
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 514.94555270 eV
energy without entropy = 514.94495672 energy(sigma->0) = 514.94535404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 4088
total energy-change (2. order) :-0.3735241E+03 (-0.3516305E+03)
number of electron 87.0000000 magnetization 36.0000000
augmentation part 87.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -415.65557452
-Hartree energ DENC = -2491.21095230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 226.86961317
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.00598925
eigenvalues EBANDS = -711.74618517
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 141.42149303 eV
energy without entropy = 141.41550378 energy(sigma->0) = 141.41949662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3784
total energy-change (2. order) :-0.1863584E+03 (-0.1630894E+03)
number of electron 87.0000000 magnetization 36.0000000
augmentation part 87.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -415.65557452
-Hartree energ DENC = -2491.21095230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 226.86961317
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = -0.05307305
eigenvalues EBANDS = -898.04554531
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -44.93692940 eV
energy without entropy = -44.88385636 energy(sigma->0) = -44.91923839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3320
total energy-change (2. order) :-0.2498298E+02 (-0.2244133E+02)
number of electron 87.0000000 magnetization 36.0000000
augmentation part 87.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -415.65557452
-Hartree energ DENC = -2491.21095230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 226.86961317
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = -0.28509746
eigenvalues EBANDS = -922.79650460
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -69.91991310 eV
energy without entropy = -69.63481564 energy(sigma->0) = -69.82488062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3184
total energy-change (2. order) :-0.1125512E+01 (-0.1077877E+01)
number of electron 86.9999920 magnetization 34.9939275
augmentation part 3.5747984 magnetization 6.8715144
Broyden mixing:
rms(total) = 0.33281E+01 rms(broyden)= 0.33266E+01
rms(prec ) = 0.39515E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -415.65557452
-Hartree energ DENC = -2491.21095230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 226.86961317
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = -0.31825728
eigenvalues EBANDS = -923.88885654
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -71.04542487 eV
energy without entropy = -70.72716759 energy(sigma->0) = -70.93933911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2880
total energy-change (2. order) :-0.4356220E+02 (-0.3548897E+02)
number of electron 87.0000008 magnetization 34.9994020
augmentation part -0.5339912 magnetization 0.7444789
Broyden mixing:
rms(total) = 0.74778E+01 rms(broyden)= 0.74742E+01
rms(prec ) = 0.90357E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3256
0.3256
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -415.65557452
-Hartree energ DENC = -2699.92662796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.98447115
PAW double counting = 2961.18956468 -2939.11331705
entropy T*S EENTRO = -0.14085141
eigenvalues EBANDS = -805.37353189
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -114.60762519 eV
energy without entropy = -114.46677378 energy(sigma->0) = -114.56067472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3112
total energy-change (2. order) : 0.9053319E+02 (-0.8654202E+01)
number of electron 86.9999939 magnetization 34.9426720
augmentation part 2.2742260 magnetization 2.3168402
Broyden mixing:
rms(total) = 0.28717E+01 rms(broyden)= 0.28642E+01
rms(prec ) = 0.34771E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2932
0.3933 0.1932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -415.65557452
-Hartree energ DENC = -2584.76353473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 257.83059317
PAW double counting = 2791.90409690 -2769.19569206
entropy T*S EENTRO = 0.06165579
eigenvalues EBANDS = -814.68422459
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.07443823 eV
energy without entropy = -24.13609402 energy(sigma->0) = -24.09499016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3144
total energy-change (2. order) : 0.1208618E+01 (-0.4056696E+01)
number of electron 86.9999950 magnetization 34.8236718
augmentation part 2.1674146 magnetization 3.7213088
Broyden mixing:
rms(total) = 0.22694E+01 rms(broyden)= 0.22638E+01
rms(prec ) = 0.26936E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3135
0.5621 0.2285 0.1499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -415.65557452
-Hartree energ DENC = -2584.38798948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 256.04700138
PAW double counting = 2804.32084337 -2781.82354168
entropy T*S EENTRO = -0.15299247
eigenvalues EBANDS = -811.64180837
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -22.86581996 eV
energy without entropy = -22.71282749 energy(sigma->0) = -22.81482247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2952
total energy-change (2. order) :-0.5158129E+01 (-0.1035312E+01)
number of electron 86.9999961 magnetization 34.8503697
augmentation part 1.5324468 magnetization -1.9038017
Broyden mixing:
rms(total) = 0.33099E+01 rms(broyden)= 0.33066E+01
rms(prec ) = 0.38545E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2644
0.5779 0.2647 0.1076 0.1076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -415.65557452
-Hartree energ DENC = -2583.03737032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 251.40027207
PAW double counting = 2815.02061767 -2792.58940610
entropy T*S EENTRO = -0.06832405
eigenvalues EBANDS = -813.52240525
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -28.02394869 eV
energy without entropy = -27.95562465 energy(sigma->0) = -28.00117401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3216
total energy-change (2. order) :-0.1703624E+01 (-0.1147344E+01)
number of electron 86.9999954 magnetization 34.9140724
augmentation part 1.6804605 magnetization -2.8527189
Broyden mixing:
rms(total) = 0.24859E+01 rms(broyden)= 0.24813E+01
rms(prec ) = 0.27663E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2199
0.5574 0.2766 0.1032 0.1032 0.0591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -415.65557452
-Hartree energ DENC = -2581.33131573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 249.82320840
PAW double counting = 2814.77792196 -2792.32618482
entropy T*S EENTRO = -0.01279977
eigenvalues EBANDS = -815.43106983
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -29.72757251 eV
energy without entropy = -29.71477273 energy(sigma->0) = -29.72330592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3128
total energy-change (2. order) : 0.1597312E-01 (-0.2163441E+00)
number of electron 86.9999949 magnetization 34.9180451
augmentation part 1.9029492 magnetization -1.8416094
Broyden mixing:
rms(total) = 0.19311E+01 rms(broyden)= 0.19305E+01
rms(prec ) = 0.21204E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2179
0.5575 0.2441 0.1515 0.1515 0.1348 0.0682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -415.65557452
-Hartree energ DENC = -2580.03466318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 249.22501907
PAW double counting = 2815.69946995 -2793.19616281
entropy T*S EENTRO = -0.00719674
eigenvalues EBANDS = -816.17073297
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -29.71159938 eV
energy without entropy = -29.70440265 energy(sigma->0) = -29.70920047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3288
total energy-change (2. order) :-0.1669313E+00 (-0.3216548E-01)
number of electron 86.9999958 magnetization 34.9578855
augmentation part 1.7924101 magnetization -2.5764080
Broyden mixing:
rms(total) = 0.19857E+01 rms(broyden)= 0.19852E+01
rms(prec ) = 0.21426E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1953
0.5330 0.2530 0.1640 0.1640 0.1177 0.0834 0.0520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -415.65557452
-Hartree energ DENC = -2580.96007421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 249.21698481
PAW double counting = 2818.11026327 -2795.60999595
entropy T*S EENTRO = 0.03763588
eigenvalues EBANDS = -815.44601179
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -29.87853069 eV
energy without entropy = -29.91616657 energy(sigma->0) = -29.89107599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3088
total energy-change (2. order) :-0.8749395E+00 (-0.5311976E-01)
number of electron 86.9999953 magnetization 34.9958515
augmentation part 1.8410064 magnetization -1.2909701
Broyden mixing:
rms(total) = 0.16773E+01 rms(broyden)= 0.16764E+01
rms(prec ) = 0.18429E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1823
0.5300 0.2575 0.1727 0.1727 0.1132 0.0746 0.0688 0.0688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -415.65557452
-Hartree energ DENC = -2581.03582157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 248.75039051
PAW double counting = 2817.61143234 -2795.09737425
entropy T*S EENTRO = -0.09525800
eigenvalues EBANDS = -815.65950650
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -30.75347017 eV
energy without entropy = -30.65821218 energy(sigma->0) = -30.72171751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2920
total energy-change (2. order) :-0.6523339E+00 (-0.6948205E-01)
number of electron 86.9999962 magnetization 34.9883313
augmentation part 1.8366440 magnetization -2.0589794
Broyden mixing:
rms(total) = 0.17464E+01 rms(broyden)= 0.17452E+01
rms(prec ) = 0.18634E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1924
0.5248 0.2609 0.2129 0.2129 0.1370 0.1208 0.1208 0.0671 0.0746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -415.65557452
-Hartree energ DENC = -2579.56087397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 248.36754068
PAW double counting = 2815.63364648 -2793.09308155
entropy T*S EENTRO = -0.00152275
eigenvalues EBANDS = -817.52418027
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -31.40580408 eV
energy without entropy = -31.40428133 energy(sigma->0) = -31.40529650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3144
total energy-change (2. order) : 0.1712892E+00 (-0.1996652E-01)
number of electron 86.9999965 magnetization 34.9946900
augmentation part 1.8058194 magnetization -2.4093834
Broyden mixing:
rms(total) = 0.18713E+01 rms(broyden)= 0.18711E+01
rms(prec ) = 0.20054E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2098
0.5161 0.2487 0.2620 0.2620 0.2674 0.1371 0.1371 0.1344 0.0713 0.0623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -415.65557452
-Hartree energ DENC = -2579.68220063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 248.50055312
PAW double counting = 2815.67672028 -2793.13746410
entropy T*S EENTRO = 0.04395203
eigenvalues EBANDS = -817.40874285
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -31.23451486 eV
energy without entropy = -31.27846689 energy(sigma->0) = -31.24916554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3184
total energy-change (2. order) : 0.9843900E-01 (-0.1403775E-01)
number of electron 86.9999957 magnetization 35.0245425
augmentation part 1.8946747 magnetization -2.4092250
Broyden mixing:
rms(total) = 0.17781E+01 rms(broyden)= 0.17775E+01
rms(prec ) = 0.18966E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2141
0.5053 0.2951 0.2987 0.2987 0.2561 0.1566 0.1566 0.1264 0.1264 0.0718
0.0633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -415.65557452
-Hartree energ DENC = -2578.97224830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 248.46856045
PAW double counting = 2814.32522019 -2791.77718358
entropy T*S EENTRO = -0.05118682
eigenvalues EBANDS = -817.90190509
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -31.13607586 eV
energy without entropy = -31.08488904 energy(sigma->0) = -31.11901359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.6616401E+00 (-0.2985070E-01)
number of electron 86.9999963 magnetization 35.0244031
augmentation part 1.8807995 magnetization -2.5417908
Broyden mixing:
rms(total) = 0.18029E+01 rms(broyden)= 0.18022E+01
rms(prec ) = 0.19172E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2057
0.5059 0.2619 0.3114 0.3114 0.2487 0.1089 0.1619 0.1619 0.1431 0.1177
0.0720 0.0632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -415.65557452
-Hartree energ DENC = -2579.30432254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 248.03196281
PAW double counting = 2814.24917888 -2791.69827213
entropy T*S EENTRO = 0.02557933
eigenvalues EBANDS = -817.87450956
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -31.79771593 eV
energy without entropy = -31.82329525 energy(sigma->0) = -31.80624237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2792
total energy-change (2. order) :-0.1015423E-01 (-0.2756852E-02)
number of electron 86.9999963 magnetization 35.0208138
augmentation part 1.8813715 magnetization -2.6397914
Broyden mixing:
rms(total) = 0.18156E+01 rms(broyden)= 0.18155E+01
rms(prec ) = 0.19294E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2206
0.5531 0.4006 0.3726 0.3726 0.2378 0.1914 0.1914 0.1387 0.1387 0.0718
0.0634 0.0679 0.0679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -415.65557452
-Hartree energ DENC = -2579.30399975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 248.02018238
PAW double counting = 2814.25573671 -2791.70481542
entropy T*S EENTRO = 0.03500266
eigenvalues EBANDS = -817.88264403
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -31.80787016 eV
energy without entropy = -31.84287282 energy(sigma->0) = -31.81953771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3008
total energy-change (2. order) :-0.1057937E+00 (-0.1781059E-02)
number of electron 86.9999963 magnetization 35.0146980
augmentation part 1.8650177 magnetization -2.6195196
Broyden mixing:
rms(total) = 0.18150E+01 rms(broyden)= 0.18149E+01
rms(prec ) = 0.19283E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2116
0.5547 0.3629 0.3719 0.3719 0.2333 0.1920 0.1920 0.1286 0.1411 0.1411
0.0718 0.0634 0.0685 0.0685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -415.65557452
-Hartree energ DENC = -2579.52055012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 247.95180260
PAW double counting = 2814.96635924 -2792.41655220
entropy T*S EENTRO = 0.03172334
eigenvalues EBANDS = -817.69911404
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -31.91366389 eV
energy without entropy = -31.94538723 energy(sigma->0) = -31.92423834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3376
total energy-change (2. order) :-0.1209391E+00 (-0.4177442E-02)
number of electron 86.9999962 magnetization 35.0469261
augmentation part 1.8534420 magnetization -2.4306174
Broyden mixing:
rms(total) = 0.18269E+01 rms(broyden)= 0.18266E+01
rms(prec ) = 0.19414E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2440
0.5446 0.4740 0.4740 0.3867 0.3867 0.2388 0.2388 0.2286 0.1494 0.1494
0.1180 0.0718 0.0634 0.0682 0.0682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -415.65557452
-Hartree energ DENC = -2579.37787579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 247.85861412
PAW double counting = 2814.63258361 -2792.08298052
entropy T*S EENTRO = 0.04304565
eigenvalues EBANDS = -817.88065738
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -32.03460302 eV
energy without entropy = -32.07764866 energy(sigma->0) = -32.04895157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3152
total energy-change (2. order) :-0.1383712E+01 (-0.6157655E-01)
number of electron 86.9999953 magnetization 35.1333378
augmentation part 1.6465734 magnetization -3.6410393
Broyden mixing:
rms(total) = 0.22952E+01 rms(broyden)= 0.22938E+01
rms(prec ) = 0.25463E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2419
0.5032 0.5032 0.5133 0.4094 0.4094 0.2609 0.2609 0.2421 0.1469 0.1469
0.1304 0.0684 0.0684 0.0634 0.0727 0.0710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -415.65557452
-Hartree energ DENC = -2580.60369514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 247.28096114
PAW double counting = 2817.14758783 -2794.61077822
entropy T*S EENTRO = 0.01370522
eigenvalues EBANDS = -817.41876305
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -33.41831494 eV
energy without entropy = -33.43202016 energy(sigma->0) = -33.42288335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3000
total energy-change (2. order) :-0.8715701E+00 (-0.3373604E+00)
number of electron 86.9999965 magnetization 35.1623401
augmentation part 1.8818187 magnetization -3.0612020
Broyden mixing:
rms(total) = 0.19030E+01 rms(broyden)= 0.19012E+01
rms(prec ) = 0.20467E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2460
0.5357 0.5357 0.4288 0.4288 0.5378 0.2730 0.2730 0.2300 0.1453 0.1453
0.1442 0.1442 0.0634 0.0716 0.0868 0.0689 0.0689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -415.65557452
-Hartree energ DENC = -2579.00877601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 246.38113359
PAW double counting = 2813.73920773 -2791.17005238
entropy T*S EENTRO = 0.05014048
eigenvalues EBANDS = -819.05420570
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -34.28988501 eV
energy without entropy = -34.34002549 energy(sigma->0) = -34.30659850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3016
total energy-change (2. order) :-0.5931724E+00 (-0.5855244E-01)
number of electron 86.9999963 magnetization 35.1615028
augmentation part 1.7607147 magnetization -3.0816827
Broyden mixing:
rms(total) = 0.18990E+01 rms(broyden)= 0.18976E+01
rms(prec ) = 0.20524E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2628
0.5849 0.5849 0.4360 0.4360 0.5296 0.2764 0.3153 0.3153 0.2198 0.2198
0.1527 0.1527 0.1554 0.0686 0.0686 0.0634 0.0716 0.0796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -415.65557452
-Hartree energ DENC = -2579.82939942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 246.06236392
PAW double counting = 2815.79083139 -2793.21946779
entropy T*S EENTRO = -0.00752949
eigenvalues EBANDS = -818.45252333
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -34.88305744 eV
energy without entropy = -34.87552795 energy(sigma->0) = -34.88054761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2856
total energy-change (2. order) :-0.2038702E+00 (-0.3574738E-01)
number of electron 86.9999973 magnetization 35.1482140
augmentation part 1.6041268 magnetization -3.3698978
Broyden mixing:
rms(total) = 0.22140E+01 rms(broyden)= 0.22128E+01
rms(prec ) = 0.24984E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2489
0.5646 0.5646 0.4345 0.4345 0.5220 0.3148 0.3148 0.1646 0.1646 0.2213
0.2213 0.1521 0.1521 0.1517 0.0686 0.0686 0.0634 0.0716 0.0794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -415.65557452
-Hartree energ DENC = -2581.01384351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 246.05686690
PAW double counting = 2817.28243974 -2794.72863072
entropy T*S EENTRO = -0.10837637
eigenvalues EBANDS = -817.34805097
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -35.08692764 eV
energy without entropy = -34.97855127 energy(sigma->0) = -35.05080218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2840
total energy-change (2. order) :-0.3766573E+00 (-0.6566471E-02)
number of electron 86.9999974 magnetization 35.1478604
augmentation part 1.5714212 magnetization -3.5339175
Broyden mixing:
rms(total) = 0.22399E+01 rms(broyden)= 0.22398E+01
rms(prec ) = 0.25293E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2420
0.5638 0.5638 0.5305 0.4377 0.4377 0.3113 0.3113 0.2414 0.2202 0.2202
0.1521 0.1521 0.1509 0.0634 0.0716 0.0793 0.0686 0.0686 0.0980 0.0980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = -415.65557452
-Hartree energ DENC = -2581.27822571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 245.70956375
PAW double counting = 2817.41930118 -2794.87455320
entropy T*S EENTRO = -0.13414135
eigenvalues EBANDS = -817.07819692
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -35.46358496 eV
energy without entropy = -35.32944361 energy(sigma->0) = -35.41887118
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------