vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.08.18 20:30:35
running on 2 total cores
distrk: each k-point on 2 cores, 1 groups
distr: one band on NCORE= 1 cores, 2 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 95
ALGO = Normal (blocked Davidson)
ISPIN = 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 0.789 0.403 0.590- 3 1.04 2 1.04
2 0.807 0.429 0.650- 1 1.04
3 0.829 0.412 0.547- 1 1.04
4 0.144 0.519 0.364- 25 1.10
5 0.197 0.616 0.371- 25 1.10
6 0.215 0.530 0.293- 25 1.10
7 0.103 0.555 0.657- 26 1.10
8 0.144 0.643 0.600- 26 1.10
9 0.099 0.560 0.538- 26 1.10
10 0.414 0.437 0.294- 27 1.10
11 0.411 0.346 0.371- 27 1.10
12 0.339 0.415 0.356- 27 1.10
13 0.520 0.274 0.573- 28 1.10
14 0.526 0.350 0.482- 28 1.10
15 0.545 0.387 0.592- 28 1.10
16 0.241 0.694 0.505- 29 1.10
17 0.297 0.670 0.593- 29 1.10
18 0.323 0.660 0.480- 29 1.10
19 0.435 0.621 0.559- 30 1.10
20 0.443 0.558 0.659- 30 1.10
21 0.506 0.553 0.576- 30 1.10
22 0.317 0.450 0.641- 24 1.10
23 0.301 0.381 0.548- 24 1.10
24 0.318 0.449 0.568- 23 1.10 22 1.10 32 1.86 31 1.88
25 0.197 0.543 0.361- 6 1.10 4 1.10 5 1.10 33 1.42
26 0.132 0.572 0.597- 7 1.10 9 1.10 8 1.10 34 1.42
27 0.394 0.415 0.359- 10 1.10 12 1.10 11 1.10 35 1.43
28 0.512 0.343 0.552- 13 1.10 14 1.10 15 1.10 36 1.42
29 0.281 0.649 0.526- 18 1.10 16 1.10 17 1.10 32 1.88
30 0.452 0.557 0.587- 19 1.10 21 1.10 20 1.10 31 1.87
31 0.408 0.460 0.534- 36 1.66 35 1.66 30 1.87 24 1.88
32 0.255 0.529 0.526- 34 1.66 33 1.66 24 1.86 29 1.88
33 0.237 0.496 0.423- 25 1.42 32 1.66
34 0.190 0.517 0.594- 26 1.42 32 1.66
35 0.418 0.475 0.425- 27 1.43 31 1.66
36 0.443 0.365 0.567- 28 1.42 31 1.66
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)
0.788938460 0.402957430 0.590210520
0.807255000 0.429028340 0.649624580
0.828913190 0.411990180 0.546930210
0.144282100 0.519495170 0.364387100
0.197206130 0.615665980 0.371448880
0.215443240 0.529582740 0.293088330
0.103002400 0.554899030 0.657005170
0.144400770 0.643269870 0.599524110
0.099276750 0.560181980 0.538196280
0.413601100 0.436753470 0.294036750
0.411236030 0.345945760 0.371347600
0.338850620 0.415359070 0.356446070
0.520228140 0.274127700 0.573119790
0.525896490 0.349648760 0.481567610
0.545333340 0.386566380 0.591984050
0.240689980 0.694484920 0.504937280
0.296850670 0.670278970 0.593013820
0.323390180 0.659552400 0.480216070
0.434622000 0.621012040 0.558833300
0.443118910 0.557977580 0.659204790
0.506204920 0.552724290 0.575649730
0.317020420 0.449869400 0.641395210
0.301480410 0.381499360 0.548214740
0.318464930 0.448711630 0.567833180
0.196543990 0.542825050 0.360742170
0.131697520 0.571658800 0.596699710
0.394021200 0.414776160 0.358941450
0.511943110 0.343381560 0.552439420
0.281052350 0.649228690 0.525924410
0.451888220 0.557188280 0.586737540
0.408490670 0.459750450 0.534454210
0.254701150 0.529158250 0.526410010
0.237206730 0.496294870 0.423061790
0.189546730 0.516708880 0.594240720
0.418064760 0.475127850 0.425349850
0.443393440 0.364645610 0.566693150
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: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.050000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.066666667 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000
Length of vectors
0.050000000 0.066666667 0.066666667
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 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 = 95; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
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 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.78893846 0.40295743 0.59021052
0.80725500 0.42902834 0.64962458
0.82891319 0.41199018 0.54693021
0.14428210 0.51949517 0.36438710
0.19720613 0.61566598 0.37144888
0.21544324 0.52958274 0.29308833
0.10300240 0.55489903 0.65700517
0.14440077 0.64326987 0.59952411
0.09927675 0.56018198 0.53819628
0.41360110 0.43675347 0.29403675
0.41123603 0.34594576 0.37134760
0.33885062 0.41535907 0.35644607
0.52022814 0.27412770 0.57311979
0.52589649 0.34964876 0.48156761
0.54533334 0.38656638 0.59198405
0.24068998 0.69448492 0.50493728
0.29685067 0.67027897 0.59301382
0.32339018 0.65955240 0.48021607
0.43462200 0.62101204 0.55883330
0.44311891 0.55797758 0.65920479
0.50620492 0.55272429 0.57564973
0.31702042 0.44986940 0.64139521
0.30148041 0.38149936 0.54821474
0.31846493 0.44871163 0.56783318
0.19654399 0.54282505 0.36074217
0.13169752 0.57165880 0.59669971
0.39402120 0.41477616 0.35894145
0.51194311 0.34338156 0.55243942
0.28105235 0.64922869 0.52592441
0.45188822 0.55718828 0.58673754
0.40849067 0.45975045 0.53445421
0.25470115 0.52915825 0.52641001
0.23720673 0.49629487 0.42306179
0.18954673 0.51670888 0.59424072
0.41806476 0.47512785 0.42534985
0.44339344 0.36464561 0.56669315
position of ions in cartesian coordinates (Angst):
15.77876920 6.04436145 8.85315780
16.14510000 6.43542510 9.74436870
16.57826380 6.17985270 8.20395315
2.88564200 7.79242755 5.46580650
3.94412260 9.23498970 5.57173320
4.30886480 7.94374110 4.39632495
2.06004800 8.32348545 9.85507755
2.88801540 9.64904805 8.99286165
1.98553500 8.40272970 8.07294420
8.27202200 6.55130205 4.41055125
8.22472060 5.18918640 5.57021400
6.77701240 6.23038605 5.34669105
10.40456280 4.11191550 8.59679685
10.51792980 5.24473140 7.22351415
10.90666680 5.79849570 8.87976075
4.81379960 10.41727380 7.57405920
5.93701340 10.05418455 8.89520730
6.46780360 9.89328600 7.20324105
8.69244000 9.31518060 8.38249950
8.86237820 8.36966370 9.88807185
10.12409840 8.29086435 8.63474595
6.34040840 6.74804100 9.62092815
6.02960820 5.72249040 8.22322110
6.36929860 6.73067445 8.51749770
3.93087980 8.14237575 5.41113255
2.63395040 8.57488200 8.95049565
7.88042400 6.22164240 5.38412175
10.23886220 5.15072340 8.28659130
5.62104700 9.73843035 7.88886615
9.03776440 8.35782420 8.80106310
8.16981340 6.89625675 8.01681315
5.09402300 7.93737375 7.89615015
4.74413460 7.44442305 6.34592685
3.79093460 7.75063320 8.91361080
8.36129520 7.12691775 6.38024775
8.86786880 5.46968415 8.50039725
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 81909
maximum and minimum number of plane-waves per node : 81909 81909
maximum number of plane-waves: 81909
maximum index in each direction:
IXMAX= 32 IYMAX= 24 IZMAX= 24
IXMIN= -32 IYMIN= -24 IZMIN= -24
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 140 to avoid them
WARNING: aliasing errors must be expected set NGY to 98 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 541232. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4076. kBytes
fftplans : 87706. kBytes
grid : 314101. kBytes
one-center: 221. kBytes
wavefun : 105128. 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 2546
Maximum index for augmentation-charges 2255 (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 : 400
total energy-change (2. order) : 0.6222129E+03 (-0.2139571E+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 = 5570.81247275
-Hartree energ DENC = -8135.65418363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.05254142
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = -0.00189613
eigenvalues EBANDS = -610.15461236
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 622.21292465 eV
energy without entropy = 622.21482078 energy(sigma->0) = 622.21355669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.5427494E+03 (-0.4886174E+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 = 5570.81247275
-Hartree energ DENC = -8135.65418363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.05254142
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.01722658
eigenvalues EBANDS = -1152.92312691
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 79.46353282 eV
energy without entropy = 79.44630624 energy(sigma->0) = 79.45779062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.2271145E+03 (-0.2254511E+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 = 5570.81247275
-Hartree energ DENC = -8135.65418363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.05254142
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = -0.00196342
eigenvalues EBANDS = -1380.01844077
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -147.65097105 eV
energy without entropy = -147.64900762 energy(sigma->0) = -147.65031657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.2161948E+02 (-0.2147129E+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 = 5570.81247275
-Hartree energ DENC = -8135.65418363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.05254142
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.01346964
eigenvalues EBANDS = -1401.65335853
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.27045576 eV
energy without entropy = -169.28392539 energy(sigma->0) = -169.27494563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.4661743E+00 (-0.4649828E+00)
number of electron 87.0000051 magnetization 30.9695110
augmentation part 4.2652237 magnetization 30.1112579
Broyden mixing:
rms(total) = 0.41835E+01 rms(broyden)= 0.41809E+01
rms(prec ) = 0.43563E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.81247275
-Hartree energ DENC = -8135.65418363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.05254142
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.01394203
eigenvalues EBANDS = -1402.12000523
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.73663006 eV
energy without entropy = -169.75057209 energy(sigma->0) = -169.74127740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) : 0.9857951E+02 (-0.2409514E+02)
number of electron 87.0000046 magnetization 26.4595271
augmentation part 3.8647737 magnetization 25.1565039
Broyden mixing:
rms(total) = 0.20301E+01 rms(broyden)= 0.20290E+01
rms(prec ) = 0.21143E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9132
0.9132
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.81247275
-Hartree energ DENC = -8338.27515005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.69901253
PAW double counting = 4238.47281953 -4218.00001208
entropy T*S EENTRO = 0.01657908
eigenvalues EBANDS = -1195.31108390
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -71.15712033 eV
energy without entropy = -71.17369942 energy(sigma->0) = -71.16264669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 416
total energy-change (2. order) :-0.5029482E+02 (-0.4063469E+01)
number of electron 87.0000043 magnetization 22.4635897
augmentation part 3.5877800 magnetization 21.2292376
Broyden mixing:
rms(total) = 0.12849E+01 rms(broyden)= 0.12846E+01
rms(prec ) = 0.13233E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9147
1.0474 0.7820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.81247275
-Hartree energ DENC = -8443.30494903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 324.73399675
PAW double counting = 5749.51401147 -5729.78382027
entropy T*S EENTRO = 0.01653346
eigenvalues EBANDS = -1103.86842801
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.45194107 eV
energy without entropy = -121.46847453 energy(sigma->0) = -121.45745222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.1494752E+02 (-0.6356908E+00)
number of electron 87.0000043 magnetization 16.9115139
augmentation part 3.5730582 magnetization 15.7518312
Broyden mixing:
rms(total) = 0.82359E+00 rms(broyden)= 0.82352E+00
rms(prec ) = 0.84738E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1618
1.7131 1.1163 0.6560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.81247275
-Hartree energ DENC = -8482.82836626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 315.85401583
PAW double counting = 6657.94213735 -6638.08724285
entropy T*S EENTRO = 0.01887578
eigenvalues EBANDS = -1070.53959313
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.39945871 eV
energy without entropy = -136.41833450 energy(sigma->0) = -136.40575064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.2881884E+02 (-0.1245268E+01)
number of electron 87.0000835 magnetization 13.7568201
augmentation part 3.5872525 magnetization 12.6560762
Broyden mixing:
rms(total) = 0.40778E+00 rms(broyden)= 0.40762E+00
rms(prec ) = 0.41788E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2411
2.2073 1.3150 0.7635 0.6787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.81247275
-Hartree energ DENC = -8519.56223791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 295.48532547
PAW double counting = 7481.69014812 -7461.66681375
entropy T*S EENTRO = 0.02657514
eigenvalues EBANDS = -1042.43201001
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.21829838 eV
energy without entropy = -165.24487352 energy(sigma->0) = -165.22715676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.1163379E+02 (-0.5638612E+00)
number of electron 87.0000043 magnetization 10.3029043
augmentation part 3.5595399 magnetization 9.2250841
Broyden mixing:
rms(total) = 0.31008E+00 rms(broyden)= 0.30996E+00
rms(prec ) = 0.31880E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2225
1.9087 1.9087 0.8376 0.8376 0.6198
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.81247275
-Hartree energ DENC = -8534.00990717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 287.85189197
PAW double counting = 7637.45279309 -7617.38236210
entropy T*S EENTRO = 0.03236642
eigenvalues EBANDS = -1032.03758346
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -176.85208669 eV
energy without entropy = -176.88445311 energy(sigma->0) = -176.86287550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) :-0.6968031E+01 (-0.3452206E+00)
number of electron 87.0000044 magnetization 6.4265996
augmentation part 3.5360424 magnetization 5.3947926
Broyden mixing:
rms(total) = 0.20962E+00 rms(broyden)= 0.20953E+00
rms(prec ) = 0.21504E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4193
2.5865 2.5865 1.1549 0.8789 0.7049 0.6043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.81247275
-Hartree energ DENC = -8535.86277614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 282.49819213
PAW double counting = 7540.39055386 -7520.24525361
entropy T*S EENTRO = 0.03044946
eigenvalues EBANDS = -1031.87199796
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.82011771 eV
energy without entropy = -183.85056717 energy(sigma->0) = -183.83026753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.4463333E+01 (-0.2293202E+00)
number of electron 87.0000044 magnetization 5.0207064
augmentation part 3.5284616 magnetization 4.0473990
Broyden mixing:
rms(total) = 0.13777E+00 rms(broyden)= 0.13762E+00
rms(prec ) = 0.14274E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3954
3.0611 2.4768 1.2313 0.8001 0.8001 0.6340 0.7647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.81247275
-Hartree energ DENC = -8537.41817657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.79934775
PAW double counting = 7458.26849987 -7438.03695652
entropy T*S EENTRO = 0.02881076
eigenvalues EBANDS = -1031.16569098
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -188.28345113 eV
energy without entropy = -188.31226189 energy(sigma->0) = -188.29305472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 416
total energy-change (2. order) :-0.1086219E+01 (-0.2430799E-01)
number of electron 87.0000043 magnetization 3.3156137
augmentation part 3.5272103 magnetization 2.3435652
Broyden mixing:
rms(total) = 0.89379E-01 rms(broyden)= 0.89357E-01
rms(prec ) = 0.92973E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4828
4.2921 2.2842 1.3689 0.8563 0.8563 0.8370 0.6205 0.7472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.81247275
-Hartree energ DENC = -8538.65638336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.85423745
PAW double counting = 7433.41034764 -7413.17874479
entropy T*S EENTRO = 0.03430695
eigenvalues EBANDS = -1030.07414862
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -189.36967017 eV
energy without entropy = -189.40397712 energy(sigma->0) = -189.38110582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.1075820E+01 (-0.2302701E-01)
number of electron 87.0000044 magnetization 2.7424790
augmentation part 3.5314325 magnetization 1.7998442
Broyden mixing:
rms(total) = 0.68853E-01 rms(broyden)= 0.68735E-01
rms(prec ) = 0.73352E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4656
4.6336 2.0961 1.7719 0.9501 0.9501 0.7426 0.7426 0.6178 0.6859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.81247275
-Hartree energ DENC = -8538.37026780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.74140018
PAW double counting = 7390.96397309 -7370.72673229
entropy T*S EENTRO = 0.03314386
eigenvalues EBANDS = -1030.32772161
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.44549001 eV
energy without entropy = -190.47863387 energy(sigma->0) = -190.45653796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.3221767E+00 (-0.4718921E-02)
number of electron 87.0000042 magnetization 1.9138725
augmentation part 3.5306628 magnetization 0.9914287
Broyden mixing:
rms(total) = 0.43020E-01 rms(broyden)= 0.42957E-01
rms(prec ) = 0.45419E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5188
5.3885 2.0016 2.0016 1.1065 0.9636 0.9636 0.7317 0.7317 0.6206 0.6785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.81247275
-Hartree energ DENC = -8538.95011984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.44913122
PAW double counting = 7389.09912979 -7368.87520654
entropy T*S EENTRO = 0.03479395
eigenvalues EBANDS = -1029.76610985
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.76766671 eV
energy without entropy = -190.80246066 energy(sigma->0) = -190.77926470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 352
total energy-change (2. order) :-0.5945664E+00 (-0.4091593E-02)
number of electron 87.0000042 magnetization 1.4158204
augmentation part 3.5278341 magnetization 0.5060516
Broyden mixing:
rms(total) = 0.28783E-01 rms(broyden)= 0.28760E-01
rms(prec ) = 0.30684E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5814
5.8797 2.3579 2.3579 1.3202 1.1036 0.7163 0.7163 0.8690 0.7872 0.6254
0.6617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.81247275
-Hartree energ DENC = -8538.50525988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.80504124
PAW double counting = 7371.90999793 -7351.69114665
entropy T*S EENTRO = 0.03502061
eigenvalues EBANDS = -1030.15660093
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.36223312 eV
energy without entropy = -191.39725373 energy(sigma->0) = -191.37390665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.3776167E+00 (-0.1726085E-02)
number of electron 87.0000042 magnetization 1.2021798
augmentation part 3.5254851 magnetization 0.3044329
Broyden mixing:
rms(total) = 0.15753E-01 rms(broyden)= 0.15702E-01
rms(prec ) = 0.17063E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5910
6.3208 2.5366 2.5366 1.3983 0.9838 0.9838 0.7003 0.7003 0.9072 0.7595
0.6322 0.6322
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.81247275
-Hartree energ DENC = -8538.41574224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.44287152
PAW double counting = 7381.19802360 -7360.98435796
entropy T*S EENTRO = 0.03513684
eigenvalues EBANDS = -1030.25649617
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.73984985 eV
energy without entropy = -191.77498669 energy(sigma->0) = -191.75156213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.1852045E+00 (-0.6342715E-03)
number of electron 87.0000042 magnetization 1.0629096
augmentation part 3.5270612 magnetization 0.1720197
Broyden mixing:
rms(total) = 0.93210E-02 rms(broyden)= 0.93092E-02
rms(prec ) = 0.10209E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6198
6.6437 2.9257 2.3763 1.3386 1.3386 1.3520 0.6993 0.6993 0.8529 0.8529
0.7144 0.6455 0.6185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.81247275
-Hartree energ DENC = -8537.83196262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.22863010
PAW double counting = 7381.76406450 -7361.54680668
entropy T*S EENTRO = 0.03526558
eigenvalues EBANDS = -1030.81495979
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.92505434 eV
energy without entropy = -191.96031993 energy(sigma->0) = -191.93680954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.1365419E+00 (-0.4583032E-03)
number of electron 87.0000042 magnetization 1.0212135
augmentation part 3.5283599 magnetization 0.1326652
Broyden mixing:
rms(total) = 0.63222E-02 rms(broyden)= 0.63120E-02
rms(prec ) = 0.70052E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6197
6.8355 3.4281 2.0826 2.0826 1.4106 0.9386 0.9386 0.6949 0.6949 0.8353
0.8353 0.6564 0.6387 0.6044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.81247275
-Hartree energ DENC = -8537.21979390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.06720921
PAW double counting = 7385.79777505 -7365.57585739
entropy T*S EENTRO = 0.03524907
eigenvalues EBANDS = -1031.40689290
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.06159628 eV
energy without entropy = -192.09684536 energy(sigma->0) = -192.07334598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.5929503E-01 (-0.2731600E-03)
number of electron 87.0000042 magnetization 1.0084954
augmentation part 3.5276128 magnetization 0.1200305
Broyden mixing:
rms(total) = 0.32824E-02 rms(broyden)= 0.32797E-02
rms(prec ) = 0.38642E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6085
6.9302 3.6319 2.1777 2.1777 1.3949 0.9785 0.9785 0.7000 0.7000 0.8900
0.8900 0.7140 0.7140 0.6226 0.6283
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.81247275
-Hartree energ DENC = -8537.12859161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.01198405
PAW double counting = 7390.02763410 -7369.80575136
entropy T*S EENTRO = 0.03525451
eigenvalues EBANDS = -1031.50213556
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.12089131 eV
energy without entropy = -192.15614582 energy(sigma->0) = -192.13264281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 424
total energy-change (2. order) :-0.1235409E-01 (-0.7359317E-04)
number of electron 87.0000042 magnetization 1.0027535
augmentation part 3.5269854 magnetization 0.1138744
Broyden mixing:
rms(total) = 0.20074E-02 rms(broyden)= 0.20049E-02
rms(prec ) = 0.24775E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5683
6.9685 3.7504 2.2369 2.2369 1.3982 1.0148 1.0148 0.9041 0.9041 0.7042
0.7042 0.6744 0.6744 0.6129 0.6474 0.6474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.81247275
-Hartree energ DENC = -8537.06996117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.00040407
PAW double counting = 7390.22152033 -7370.00012043
entropy T*S EENTRO = 0.03527854
eigenvalues EBANDS = -1031.56108130
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.13324540 eV
energy without entropy = -192.16852394 energy(sigma->0) = -192.14500491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.4917250E-02 (-0.8681713E-03)
number of electron 87.0000042 magnetization 1.0019107
augmentation part 3.5269674 magnetization 0.1125251
Broyden mixing:
rms(total) = 0.34164E-02 rms(broyden)= 0.34146E-02
rms(prec ) = 0.36021E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4951
6.9704 3.7770 2.2308 2.2308 1.4840 1.0090 1.0090 0.9233 0.9233 0.7006
0.7006 0.7146 0.6474 0.6093 0.5793 0.5793 0.3273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.81247275
-Hartree energ DENC = -8536.98467994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.99443241
PAW double counting = 7389.89125509 -7369.66987264
entropy T*S EENTRO = 0.03528721
eigenvalues EBANDS = -1031.64529934
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.13816265 eV
energy without entropy = -192.17344986 energy(sigma->0) = -192.14992505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.1169300E-02 (-0.7007260E-04)
number of electron 87.0000042 magnetization 0.9991087
augmentation part 3.5269734 magnetization 0.1097003
Broyden mixing:
rms(total) = 0.15761E-02 rms(broyden)= 0.15742E-02
rms(prec ) = 0.18964E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4828
7.0096 3.8983 2.3278 2.3278 1.5240 1.0289 1.0289 0.9381 0.9381 0.7205
0.7205 0.6896 0.6896 0.6747 0.6747 0.6437 0.5790 0.2769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.81247275
-Hartree energ DENC = -8536.97695377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.99423456
PAW double counting = 7390.62530932 -7370.40400496
entropy T*S EENTRO = 0.03528907
eigenvalues EBANDS = -1031.65392074
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.13933195 eV
energy without entropy = -192.17462103 energy(sigma->0) = -192.15109498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.5392447E-02 (-0.3135434E-02)
number of electron 87.0000042 magnetization 0.9990806
augmentation part 3.5272180 magnetization 0.1090834
Broyden mixing:
rms(total) = 0.13072E-01 rms(broyden)= 0.13069E-01
rms(prec ) = 0.13107E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4055
7.0113 3.9059 2.3415 2.3415 1.4851 1.0244 1.0244 0.9357 0.9357 0.7224
0.7224 0.7018 0.7018 0.6711 0.6711 0.6390 0.5706 0.2577 0.0417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.81247275
-Hartree energ DENC = -8536.91397030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.99124792
PAW double counting = 7390.61584078 -7370.39457574
entropy T*S EENTRO = 0.03529215
eigenvalues EBANDS = -1031.71927377
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.14472440 eV
energy without entropy = -192.18001655 energy(sigma->0) = -192.15648845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1067213E+04 (-0.1064809E+04)
number of electron 87.0313672 magnetization 0.9982084
augmentation part 3.1772137 magnetization 2.1898465
Broyden mixing:
rms(total) = 0.39719E+01 rms(broyden)= 0.39710E+01
rms(prec ) = 0.39967E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3353
7.0117 3.9065 2.3414 2.3414 1.4904 1.0225 1.0225 0.9375 0.9375 0.7217
0.7217 0.7004 0.7004 0.6704 0.6704 0.6385 0.5648 0.2616 0.0000 0.0452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.81247275
-Hartree energ DENC = -8536.90904148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.99091178
PAW double counting = 7390.35144435 -7370.13019958
entropy T*S EENTRO = -0.03137966
eigenvalues EBANDS = -2098.87035844
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1259.35790847 eV
energy without entropy = -1259.32652880 energy(sigma->0) = -1259.34744858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.2678837E+05 (-0.2607328E+05)
number of electron 88.7255229 magnetization 0.9937173
augmentation part 0.9188554 magnetization 25.9000090
Broyden mixing:
rms(total) = 0.22465E+02 rms(broyden)= 0.22463E+02
rms(prec ) = 0.22644E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2716
7.0117 3.9069 2.3410 2.3410 1.4918 1.0213 1.0213 0.9381 0.9381 0.7210
0.7210 0.7012 0.7012 0.6687 0.6687 0.6390 0.5633 0.2631 0.0456 0.0000
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.81247275
-Hartree energ DENC = -8536.86956746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.12072171
PAW double counting = 7391.13904412 -7370.91765056
entropy T*S EENTRO = 0.03188311
eigenvalues EBANDS = -28887.47699900
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -28047.73185353 eV
energy without entropy = -28047.76373663 energy(sigma->0) = -28047.74248123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.2655644E+06 (-0.3299233E+05)
number of electron 87.0630405 magnetization 0.9942229
augmentation part 0.6778550 magnetization 30.1554933
Broyden mixing:
rms(total) = 0.35451E+02 rms(broyden)= 0.35451E+02
rms(prec ) = 0.35631E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2137
7.0128 3.9101 2.3439 2.3439 1.4869 1.0188 1.0188 1.0037 0.8876 0.7105
0.7105 0.6922 0.6922 0.6633 0.6633 0.6451 0.5607 0.2888 0.0477 0.0001
0.0001 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.81247275
-Hartree energ DENC = -8536.78370996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.65671724
PAW double counting = 7391.90256811 -7371.68054081
entropy T*S EENTRO = 0.00283934
eigenvalues EBANDS = -294453.43065879
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -293612.09207031 eV
energy without entropy = -293612.09490964 energy(sigma->0) = -293612.09301675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.1344498E+07 (-0.1364333E+07)
number of electron 87.7825757 magnetization 0.9927042
augmentation part 0.4262806 magnetization 38.3095479
Broyden mixing:
rms(total) = 0.54071E+02 rms(broyden)= 0.54071E+02
rms(prec ) = 0.54216E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1608
7.0127 3.9099 2.3436 2.3436 1.4837 1.0206 1.0206 0.9898 0.8957 0.7097
0.7097 0.6950 0.6950 0.6640 0.6640 0.6444 0.5564 0.2873 0.0528 0.0001
0.0001 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.81247275
-Hartree energ DENC = -8536.78246168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.72347374
PAW double counting = 7391.74359230 -7371.52167413
entropy T*S EENTRO = -0.04765856
eigenvalues EBANDS = -1638950.75995925
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1638110.40397302 eV
energy without entropy = -1638110.35631446 energy(sigma->0) = -1638110.38808683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) : 0.1386377E+07 (-0.1788442E+06)
number of electron 87.1599763 magnetization 0.9943916
augmentation part 0.4443803 magnetization 37.8698376
Broyden mixing:
rms(total) = 0.67642E+02 rms(broyden)= 0.67642E+02
rms(prec ) = 0.67767E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1127
7.0125 3.9102 2.3427 2.3427 1.4827 1.0226 1.0226 0.9809 0.9006 0.7100
0.7100 0.6958 0.6958 0.6659 0.6659 0.6448 0.5596 0.2854 0.0523 0.0002
0.0001 0.0001 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.81247275
-Hartree energ DENC = -8536.94049366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.18456692
PAW double counting = 7393.10549992 -7372.88390580
entropy T*S EENTRO = -0.03939135
eigenvalues EBANDS = -252573.99894131
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -251733.33195071 eV
energy without entropy = -251733.29255937 energy(sigma->0) = -251733.31882026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.5558490E+06 (-0.3297033E+06)
number of electron 87.3750705 magnetization 0.9990909
augmentation part -0.0997904 magnetization 50.0595687
Broyden mixing:
rms(total) = 0.10820E+03 rms(broyden)= 0.10820E+03
rms(prec ) = 0.10830E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0679
7.0123 3.9111 2.3430 2.3430 1.4799 1.0226 1.0226 0.9694 0.9119 0.7094
0.7094 0.6987 0.6987 0.6628 0.6628 0.6447 0.5524 0.2899 0.0523 0.0002
0.0002 0.0002 0.0002 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.81247275
-Hartree energ DENC = -8537.02839394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.01208784
PAW double counting = 7394.63237936 -7374.41084075
entropy T*S EENTRO = -0.01967083
eigenvalues EBANDS = -808422.78658501
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -807582.36030876 eV
energy without entropy = -807582.34063793 energy(sigma->0) = -807582.35375182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.2230439E+07 (-0.3028720E+07)
number of electron 87.7075490 magnetization 1.0201363
augmentation part -0.0671930 magnetization 54.7648009
Broyden mixing:
rms(total) = 0.16520E+03 rms(broyden)= 0.16520E+03
rms(prec ) = 0.16526E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0267
7.0127 3.9113 2.3437 2.3437 1.4767 1.0211 1.0211 0.9740 0.9103 0.7090
0.7090 0.6986 0.6986 0.6613 0.6613 0.6452 0.5499 0.2923 0.0525 0.0002
0.0002 0.0002 0.0002 0.0002 0.0002 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.81247275
-Hartree energ DENC = -8537.23579039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.88978257
PAW double counting = 7396.05174905 -7375.83105655
entropy T*S EENTRO = -0.04870984
eigenvalues EBANDS = -3038862.25590834
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3038021.18921894 eV
energy without entropy = -3038021.14050910 energy(sigma->0) = -3038021.17298232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) : 0.2322897E+07 (-0.7001813E+06)
number of electron 86.9995478 magnetization 1.0495904
augmentation part 0.2515039 magnetization 45.6245951
Broyden mixing:
rms(total) = 0.17863E+03 rms(broyden)= 0.17863E+03
rms(prec ) = 0.17869E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9886
7.0125 3.9114 2.3435 2.3435 1.4766 1.0212 1.0212 0.9743 0.9096 0.7089
0.7089 0.6986 0.6986 0.6609 0.6609 0.6454 0.5506 0.2919 0.0531 0.0002
0.0002 0.0002 0.0002 0.0002 0.0002 0.0002 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.81247275
-Hartree energ DENC = -8537.89413408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.86843497
PAW double counting = 7397.64022011 -7377.42312455
entropy T*S EENTRO = -0.00753754
eigenvalues EBANDS = -715964.69662655
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -715124.27205308 eV
energy without entropy = -715124.26451554 energy(sigma->0) = -715124.26954056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.3640961E+06 (-0.7357464E+06)
number of electron 86.9471447 magnetization 1.0577591
augmentation part -3.3946805 magnetization 65.7984930
Broyden mixing:
rms(total) = 0.36982E+03 rms(broyden)= 0.36982E+03
rms(prec ) = 0.36987E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9536
7.0126 3.9123 2.3438 2.3438 1.4755 1.0227 1.0227 0.9675 0.9165 0.7092
0.7092 0.6989 0.6989 0.6654 0.6654 0.6442 0.5520 0.2807 0.0572 0.0003
0.0003 0.0003 0.0003 0.0003 0.0003 0.0002 0.0002 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5570.81247275
-Hartree energ DENC = -8538.57836088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.60549650
PAW double counting = 7397.34920422 -7377.13641899
entropy T*S EENTRO = 0.01262591
eigenvalues EBANDS = -1080059.84300431
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1079220.34974300 eV
energy without entropy = -1079220.36236890 energy(sigma->0) = -1079220.35395163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
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| |
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| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| Error EDDDAV: Call to ZHEGV failed. Returncode = 9 2 16 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
-----------------------------------------------------------------------------