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 2024.09.16 19:55:17
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 = 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 = 3
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 0.548 0.346 0.525- 3 1.04 2 1.05
2 0.590 0.365 0.563- 1 1.05
3 0.576 0.308 0.480- 1 1.04
4 0.351 0.770 0.546- 25 1.11
5 0.292 0.709 0.617- 25 1.08
6 0.376 0.668 0.612- 25 1.03
7 0.232 0.805 0.372- 26 1.09
8 0.239 0.862 0.486- 26 1.12
9 0.313 0.842 0.416- 26 1.13
10 0.331 0.318 0.541-
11 0.355 0.324 0.497-
12 0.337 0.435 0.531- 27 1.12
13 0.301 0.203 0.427- 28 1.13
14 0.265 0.242 0.536- 28 1.15
15 0.205 0.216 0.443- 28 1.12
16 0.212 0.738 0.597- 29 1.16
17 0.170 0.653 0.541- 29 1.08
18 0.235 0.583 0.595-
19 0.165 0.471 0.542- 30 1.14
20 0.152 0.407 0.432- 30 1.03
21 0.182 0.346 0.536- 30 1.15
22 0.211 0.515 0.374-
23 0.312 0.516 0.448-
24 0.272 0.565 0.520- 33 1.23 32 2.11
25 0.340 0.709 0.585- 6 1.03 5 1.08 4 1.11
26 0.261 0.819 0.432- 7 1.09 8 1.12 9 1.13 34 1.44
27 0.350 0.419 0.460- 12 1.12 31 2.05
28 0.257 0.238 0.459- 15 1.12 13 1.13 14 1.15 36 1.47
29 0.189 0.667 0.607- 17 1.08 16 1.16
30 0.164 0.408 0.498- 20 1.03 19 1.14 21 1.15 31 1.92
31 0.249 0.434 0.445- 36 1.78 30 1.92 27 2.05
32 0.229 0.644 0.418- 34 1.68 24 2.11
33 0.328 0.600 0.515- 24 1.23
34 0.272 0.729 0.462- 26 1.44 32 1.68
35 0.263 0.428 0.595-
36 0.264 0.322 0.410- 28 1.47 31 1.78
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)
0.548340290 0.346451050 0.524959980
0.589792780 0.364908150 0.563223600
0.575572190 0.307885760 0.479899130
0.350927720 0.769935090 0.546448200
0.291807440 0.709009930 0.617050360
0.376394140 0.667723130 0.612154800
0.232303880 0.804950480 0.371855960
0.238538110 0.861794700 0.485754030
0.313466450 0.842418180 0.416496460
0.331471350 0.317776000 0.540903860
0.354796730 0.323889990 0.497431890
0.337353340 0.434957510 0.531359270
0.300826780 0.202986880 0.427485520
0.264978090 0.242165070 0.535603250
0.204898110 0.215957620 0.442585100
0.211678290 0.738471500 0.597195760
0.170283070 0.653107580 0.541477540
0.235179670 0.583058660 0.594660540
0.165385220 0.470580720 0.542054900
0.151907450 0.406861870 0.431893640
0.182268350 0.346416040 0.536422050
0.210833690 0.515092320 0.373571240
0.312323890 0.515876650 0.447768740
0.272324720 0.564930440 0.519660890
0.340457590 0.708609030 0.585131430
0.260907090 0.819293130 0.432091910
0.350395940 0.419062840 0.460230980
0.256977360 0.238335040 0.459458560
0.189354240 0.667494840 0.607275520
0.163684870 0.408067500 0.498491150
0.248929250 0.433790750 0.444984120
0.229213270 0.643545130 0.417990840
0.327854240 0.599605520 0.515244880
0.271662260 0.729358210 0.461978370
0.263002230 0.428405390 0.594946700
0.264479300 0.322421830 0.410498580
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= 81
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 = 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= -0.914E-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 37
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)
0.54834029 0.34645105 0.52495998
0.58979278 0.36490815 0.56322360
0.57557219 0.30788576 0.47989913
0.35092772 0.76993509 0.54644820
0.29180744 0.70900993 0.61705036
0.37639414 0.66772313 0.61215480
0.23230388 0.80495048 0.37185596
0.23853811 0.86179470 0.48575403
0.31346645 0.84241818 0.41649646
0.33147135 0.31777600 0.54090386
0.35479673 0.32388999 0.49743189
0.33735334 0.43495751 0.53135927
0.30082678 0.20298688 0.42748552
0.26497809 0.24216507 0.53560325
0.20489811 0.21595762 0.44258510
0.21167829 0.73847150 0.59719576
0.17028307 0.65310758 0.54147754
0.23517967 0.58305866 0.59466054
0.16538522 0.47058072 0.54205490
0.15190745 0.40686187 0.43189364
0.18226835 0.34641604 0.53642205
0.21083369 0.51509232 0.37357124
0.31232389 0.51587665 0.44776874
0.27232472 0.56493044 0.51966089
0.34045759 0.70860903 0.58513143
0.26090709 0.81929313 0.43209191
0.35039594 0.41906284 0.46023098
0.25697736 0.23833504 0.45945856
0.18935424 0.66749484 0.60727552
0.16368487 0.40806750 0.49849115
0.24892925 0.43379075 0.44498412
0.22921327 0.64354513 0.41799084
0.32785424 0.59960552 0.51524488
0.27166226 0.72935821 0.46197837
0.26300223 0.42840539 0.59494670
0.26447930 0.32242183 0.41049858
position of ions in cartesian coordinates (Angst):
10.96680580 5.19676575 7.87439970
11.79585560 5.47362225 8.44835400
11.51144380 4.61828640 7.19848695
7.01855440 11.54902635 8.19672300
5.83614880 10.63514895 9.25575540
7.52788280 10.01584695 9.18232200
4.64607760 12.07425720 5.57783940
4.77076220 12.92692050 7.28631045
6.26932900 12.63627270 6.24744690
6.62942700 4.76664000 8.11355790
7.09593460 4.85834985 7.46147835
6.74706680 6.52436265 7.97038905
6.01653560 3.04480320 6.41228280
5.29956180 3.63247605 8.03404875
4.09796220 3.23936430 6.63877650
4.23356580 11.07707250 8.95793640
3.40566140 9.79661370 8.12216310
4.70359340 8.74587990 8.91990810
3.30770440 7.05871080 8.13082350
3.03814900 6.10292805 6.47840460
3.64536700 5.19624060 8.04633075
4.21667380 7.72638480 5.60356860
6.24647780 7.73814975 6.71653110
5.44649440 8.47395660 7.79491335
6.80915180 10.62913545 8.77697145
5.21814180 12.28939695 6.48137865
7.00791880 6.28594260 6.90346470
5.13954720 3.57502560 6.89187840
3.78708480 10.01242260 9.10913280
3.27369740 6.12101250 7.47736725
4.97858500 6.50686125 6.67476180
4.58426540 9.65317695 6.26986260
6.55708480 8.99408280 7.72867320
5.43324520 10.94037315 6.92967555
5.26004460 6.42608085 8.92420050
5.28958600 4.83632745 6.15747870
--------------------------------------------------------------------------------------------------------
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 889744. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4073. kBytes
fftplans : 59758. kBytes
grid : 228003. kBytes
one-center: 221. kBytes
wavefun : 567689. 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 2536
Maximum index for augmentation-charges 1510 (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 : 3168
total energy-change (2. order) : 0.6399843E+03 (-0.2074573E+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 = 6365.91526524
-Hartree energ DENC = -8987.10915856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 262.20331078
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.00603197
eigenvalues EBANDS = -534.18971123
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 639.98434079 eV
energy without entropy = 639.97830883 energy(sigma->0) = 639.98233014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 4464
total energy-change (2. order) :-0.5367659E+03 (-0.4904112E+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 = 6365.91526524
-Hartree energ DENC = -8987.10915856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 262.20331078
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.00325944
eigenvalues EBANDS = -1070.95284496
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 103.21843454 eV
energy without entropy = 103.21517509 energy(sigma->0) = 103.21734806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3789
total energy-change (2. order) :-0.2216992E+03 (-0.2159575E+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 = 6365.91526524
-Hartree energ DENC = -8987.10915856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 262.20331078
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = -0.02421362
eigenvalues EBANDS = -1292.62458902
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -118.48078259 eV
energy without entropy = -118.45656897 energy(sigma->0) = -118.47271138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3573
total energy-change (2. order) :-0.2073182E+02 (-0.2031824E+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 = 6365.91526524
-Hartree energ DENC = -8987.10915856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 262.20331078
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = -0.02180937
eigenvalues EBANDS = -1313.35881514
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.21260446 eV
energy without entropy = -139.19079509 energy(sigma->0) = -139.20533467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3501
total energy-change (2. order) :-0.4172686E+00 (-0.4157545E+00)
number of electron 87.0000038 magnetization 31.4765536
augmentation part 3.8781004 magnetization 27.2447071
Broyden mixing:
rms(total) = 0.37572E+01 rms(broyden)= 0.37552E+01
rms(prec ) = 0.39631E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6365.91526524
-Hartree energ DENC = -8987.10915856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 262.20331078
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = -0.02107031
eigenvalues EBANDS = -1313.77682283
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.62987308 eV
energy without entropy = -139.60880277 energy(sigma->0) = -139.62284964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2943
total energy-change (2. order) : 0.7379547E+02 (-0.2724338E+02)
number of electron 87.0000033 magnetization 29.2851794
augmentation part 2.9813615 magnetization 22.6833855
Broyden mixing:
rms(total) = 0.27969E+01 rms(broyden)= 0.27944E+01
rms(prec ) = 0.31077E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6743
0.6743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6365.91526524
-Hartree energ DENC = -9150.55361163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.33563756
PAW double counting = 3760.75460569 -3739.82510597
entropy T*S EENTRO = -0.01329902
eigenvalues EBANDS = -1154.87613528
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.83440160 eV
energy without entropy = -65.82110258 energy(sigma->0) = -65.82996859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3330
total energy-change (2. order) :-0.2437141E+02 (-0.1417594E+02)
number of electron 87.0000039 magnetization 26.2091009
augmentation part 3.4432000 magnetization 22.9400368
Broyden mixing:
rms(total) = 0.20343E+01 rms(broyden)= 0.20316E+01
rms(prec ) = 0.22103E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6744
0.9595 0.3893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6365.91526524
-Hartree energ DENC = -9190.05916489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 323.46420162
PAW double counting = 4319.26170898 -4298.38504708
entropy T*S EENTRO = -0.00347634
eigenvalues EBANDS = -1120.82753884
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.20580951 eV
energy without entropy = -90.20233316 energy(sigma->0) = -90.20465072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3258
total energy-change (2. order) :-0.1097625E+02 (-0.1337371E+01)
number of electron 87.0000046 magnetization 23.7082428
augmentation part 3.1510791 magnetization 19.2166427
Broyden mixing:
rms(total) = 0.11878E+01 rms(broyden)= 0.11863E+01
rms(prec ) = 0.12756E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6960
1.0368 0.6633 0.3879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6365.91526524
-Hartree energ DENC = -9238.76204442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 314.02064497
PAW double counting = 4933.79591919 -4913.14852305
entropy T*S EENTRO = -0.02744804
eigenvalues EBANDS = -1073.40411688
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.18206119 eV
energy without entropy = -101.15461315 energy(sigma->0) = -101.17291184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3186
total energy-change (2. order) :-0.1451968E+02 (-0.2255142E+01)
number of electron 87.0000037 magnetization 20.7902551
augmentation part 3.1692741 magnetization 16.6717270
Broyden mixing:
rms(total) = 0.13453E+01 rms(broyden)= 0.13420E+01
rms(prec ) = 0.15010E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7305
1.0809 1.0809 0.3801 0.3801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6365.91526524
-Hartree energ DENC = -9252.91264721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.96072746
PAW double counting = 5272.56108394 -5251.75038931
entropy T*S EENTRO = -0.01458329
eigenvalues EBANDS = -1064.88943968
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -115.70174104 eV
energy without entropy = -115.68715775 energy(sigma->0) = -115.69687994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3294
total energy-change (2. order) :-0.1027314E+02 (-0.1367370E+01)
number of electron 87.0000042 magnetization 17.7381157
augmentation part 3.0604355 magnetization 13.6975237
Broyden mixing:
rms(total) = 0.83201E+00 rms(broyden)= 0.82761E+00
rms(prec ) = 0.92374E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8365
1.8044 1.0941 0.6140 0.4146 0.2556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6365.91526524
-Hartree energ DENC = -9279.86643200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 297.31096889
PAW double counting = 5583.25737561 -5562.38896788
entropy T*S EENTRO = -0.04789468
eigenvalues EBANDS = -1040.58344244
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -125.97488545 eV
energy without entropy = -125.92699077 energy(sigma->0) = -125.95892055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3051
total energy-change (2. order) :-0.1279405E+02 (-0.1306374E+01)
number of electron 87.0000031 magnetization 16.1365714
augmentation part 3.1622011 magnetization 13.2527170
Broyden mixing:
rms(total) = 0.10933E+01 rms(broyden)= 0.10891E+01
rms(prec ) = 0.12545E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7903
1.9554 1.0530 0.5519 0.5519 0.4272 0.2023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6365.91526524
-Hartree energ DENC = -9290.90139616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 288.31539651
PAW double counting = 5798.31149127 -5777.32584015
entropy T*S EENTRO = 0.05228894
eigenvalues EBANDS = -1033.56438644
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.76893898 eV
energy without entropy = -138.82122792 energy(sigma->0) = -138.78636863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2997
total energy-change (2. order) :-0.2178993E+01 (-0.1649471E+00)
number of electron 87.0000038 magnetization 15.7036662
augmentation part 3.0867866 magnetization 12.1364546
Broyden mixing:
rms(total) = 0.63165E+00 rms(broyden)= 0.62852E+00
rms(prec ) = 0.63603E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6971
1.9431 1.0731 0.5660 0.5660 0.4105 0.1993 0.1217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6365.91526524
-Hartree energ DENC = -9299.00129783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 286.92906982
PAW double counting = 5848.42840811 -5827.43772660
entropy T*S EENTRO = -0.02905275
eigenvalues EBANDS = -1026.18084013
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.94793233 eV
energy without entropy = -140.91887958 energy(sigma->0) = -140.93824808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2979
total energy-change (2. order) :-0.2224867E+01 (-0.4867410E-01)
number of electron 87.0000039 magnetization 14.9511625
augmentation part 3.0697495 magnetization 11.3042979
Broyden mixing:
rms(total) = 0.61643E+00 rms(broyden)= 0.61608E+00
rms(prec ) = 0.63251E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6513
1.9364 1.0766 0.5579 0.5579 0.4107 0.2039 0.2333 0.2333
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6365.91526524
-Hartree energ DENC = -9299.14393603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 285.30972440
PAW double counting = 5838.79111511 -5817.78640554
entropy T*S EENTRO = -0.01448230
eigenvalues EBANDS = -1026.67232167
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.17279899 eV
energy without entropy = -143.15831668 energy(sigma->0) = -143.16797155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3051
total energy-change (2. order) :-0.2373624E+01 (-0.4705488E-01)
number of electron 87.0000038 magnetization 13.5260623
augmentation part 3.0841888 magnetization 10.3617796
Broyden mixing:
rms(total) = 0.47811E+00 rms(broyden)= 0.47781E+00
rms(prec ) = 0.49196E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7796
1.8983 0.9413 0.9413 1.0114 0.5799 0.5799 0.4632 0.3951 0.2062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6365.91526524
-Hartree energ DENC = -9299.61796737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 283.62814238
PAW double counting = 5820.29177582 -5799.25114632
entropy T*S EENTRO = -0.01152117
eigenvalues EBANDS = -1026.92921341
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -145.54642302 eV
energy without entropy = -145.53490185 energy(sigma->0) = -145.54258263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3078
total energy-change (2. order) :-0.3115746E+01 (-0.1077998E+00)
number of electron 87.0000039 magnetization 10.8851417
augmentation part 3.0743260 magnetization 8.0051744
Broyden mixing:
rms(total) = 0.35322E+00 rms(broyden)= 0.35259E+00
rms(prec ) = 0.36595E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8743
2.1628 1.2523 1.2523 1.0554 0.5882 0.5882 0.6210 0.6210 0.3951 0.2062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6365.91526524
-Hartree energ DENC = -9300.45906973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 281.37630802
PAW double counting = 5796.96424005 -5775.87350567
entropy T*S EENTRO = 0.00819297
eigenvalues EBANDS = -1027.02184128
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -148.66216858 eV
energy without entropy = -148.67036155 energy(sigma->0) = -148.66489957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2988
total energy-change (2. order) :-0.5320465E+01 (-0.1943100E+00)
number of electron 87.0000039 magnetization 8.9120098
augmentation part 3.0876990 magnetization 6.2484832
Broyden mixing:
rms(total) = 0.25377E+00 rms(broyden)= 0.25320E+00
rms(prec ) = 0.26250E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9209
2.2818 1.5768 1.1652 1.1652 0.7875 0.7875 0.6219 0.6219 0.5232 0.3920
0.2062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6365.91526524
-Hartree energ DENC = -9303.01286692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.30491561
PAW double counting = 5776.17072405 -5755.02215143
entropy T*S EENTRO = 0.01489896
eigenvalues EBANDS = -1025.78166055
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -153.98263324 eV
energy without entropy = -153.99753220 energy(sigma->0) = -153.98759956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3285
total energy-change (2. order) :-0.3530617E+01 (-0.1264567E+00)
number of electron 87.0000039 magnetization 7.4430761
augmentation part 3.0799034 magnetization 4.7460806
Broyden mixing:
rms(total) = 0.20356E+00 rms(broyden)= 0.20319E+00
rms(prec ) = 0.21053E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9841
2.7134 1.8838 1.2485 1.2485 0.8163 0.8163 0.6624 0.6624 0.5798 0.5798
0.3916 0.2062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6365.91526524
-Hartree energ DENC = -9303.64552635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.55365030
PAW double counting = 5733.07807731 -5711.88395441
entropy T*S EENTRO = 0.02637747
eigenvalues EBANDS = -1025.98538178
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -157.51325042 eV
energy without entropy = -157.53962789 energy(sigma->0) = -157.52204291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3249
total energy-change (2. order) :-0.2367146E+01 (-0.7657819E-01)
number of electron 87.0000040 magnetization 5.9438496
augmentation part 3.0820327 magnetization 3.2401539
Broyden mixing:
rms(total) = 0.16042E+00 rms(broyden)= 0.16031E+00
rms(prec ) = 0.16576E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0393
2.9962 2.2300 1.3322 1.3322 0.8755 0.8755 0.8171 0.6510 0.6510 0.5760
0.5760 0.3918 0.2062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6365.91526524
-Hartree energ DENC = -9303.95522513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 272.61577817
PAW double counting = 5707.12261590 -5685.89996254
entropy T*S EENTRO = 0.02793479
eigenvalues EBANDS = -1026.13504436
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -159.88039613 eV
energy without entropy = -159.90833092 energy(sigma->0) = -159.88970772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2880
total energy-change (2. order) :-0.1638198E+01 (-0.4778542E-01)
number of electron 87.0000040 magnetization 4.6815277
augmentation part 3.0819284 magnetization 1.9947924
Broyden mixing:
rms(total) = 0.10624E+00 rms(broyden)= 0.10617E+00
rms(prec ) = 0.11155E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1276
4.2444 2.3372 1.2856 1.2856 1.0093 0.9130 0.9130 0.6524 0.6524 0.7014
0.5969 0.5969 0.3917 0.2062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6365.91526524
-Hartree energ DENC = -9302.22123313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 271.10957597
PAW double counting = 5675.83816646 -5654.60538597
entropy T*S EENTRO = 0.03525471
eigenvalues EBANDS = -1028.01847963
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -161.51859454 eV
energy without entropy = -161.55384925 energy(sigma->0) = -161.53034611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3150
total energy-change (2. order) :-0.9296454E+00 (-0.2164417E-01)
number of electron 87.0000040 magnetization 4.3107503
augmentation part 3.0818975 magnetization 1.6348208
Broyden mixing:
rms(total) = 0.80051E-01 rms(broyden)= 0.79949E-01
rms(prec ) = 0.84672E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1257
4.5630 2.2495 1.3209 1.3209 0.9994 0.9994 0.8639 0.8639 0.2062 0.7862
0.6178 0.6178 0.3918 0.5422 0.5422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6365.91526524
-Hartree energ DENC = -9300.49573119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 270.15174970
PAW double counting = 5654.76049259 -5633.51868550
entropy T*S EENTRO = 0.03812090
eigenvalues EBANDS = -1029.72769348
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -162.44823994 eV
energy without entropy = -162.48636084 energy(sigma->0) = -162.46094691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------