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 0.596 0.353 0.513- 3 1.04 2 1.05
2 0.633 0.361 0.562- 1 1.05
3 0.619 0.299 0.482- 1 1.04
4 0.329 0.763 0.604- 25 1.11
5 0.255 0.715 0.642- 25 1.11
6 0.338 0.673 0.688- 25 1.11
7 0.266 0.778 0.356- 26 1.11
8 0.232 0.849 0.450- 26 1.11
9 0.323 0.855 0.419- 26 1.11
10 0.241 0.338 0.592- 35 1.05
11 0.323 0.332 0.560- 27 1.11
12 0.319 0.461 0.595- 27 1.11
13 0.320 0.201 0.462- 28 1.12
14 0.248 0.251 0.520- 28 1.20
15 0.231 0.210 0.407- 28 1.11
16 0.194 0.721 0.566- 29 1.08
17 0.168 0.661 0.464- 29 1.07
18 0.194 0.600 0.571- 29 1.10
19 0.160 0.466 0.472- 30 1.09
20 0.183 0.415 0.359- 30 1.12
21 0.171 0.347 0.470- 30 1.09
22 0.258 0.542 0.381-
23 0.324 0.527 0.476- 24 1.11
24 0.269 0.530 0.477- 23 1.11 32 1.76 31 1.88
25 0.309 0.700 0.632- 4 1.11 6 1.11 5 1.11 33 1.44
26 0.276 0.816 0.418- 7 1.11 9 1.11 8 1.11 34 1.39
27 0.303 0.402 0.555- 12 1.11 11 1.11 35 1.66 31 1.76
28 0.272 0.237 0.449- 15 1.11 13 1.12 14 1.20 36 1.47
29 0.179 0.660 0.534- 17 1.07 16 1.08 18 1.10
30 0.176 0.409 0.432- 21 1.09 19 1.09 20 1.12 31 1.76
31 0.263 0.408 0.451- 36 1.74 27 1.76 30 1.76 24 1.88
32 0.279 0.645 0.463- 34 1.64 33 1.73 24 1.76
33 0.317 0.632 0.565- 25 1.44 32 1.73
34 0.298 0.751 0.477- 26 1.39 32 1.64
35 0.230 0.405 0.605- 10 1.05 27 1.66
36 0.295 0.314 0.397- 28 1.47 31 1.74
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)
0.596300060 0.352957770 0.513129520
0.633307270 0.360852500 0.561854910
0.618730900 0.298651440 0.481973880
0.329034470 0.763152070 0.603500780
0.254985050 0.714500020 0.642439930
0.337558000 0.672897450 0.688431290
0.266079370 0.778224950 0.356247750
0.232133710 0.848859830 0.450374950
0.323024990 0.854872890 0.418848440
0.240960350 0.337933870 0.591810530
0.322645130 0.332442030 0.559695730
0.318916540 0.460882640 0.594926990
0.319517850 0.200608590 0.462213790
0.247549860 0.250863410 0.520455320
0.230966160 0.210155910 0.406556890
0.193532180 0.721315370 0.566471680
0.168024580 0.661096470 0.464281500
0.194138720 0.599950990 0.571345780
0.159819500 0.465852910 0.472213120
0.182584240 0.414727730 0.358612250
0.170810630 0.346748700 0.469860840
0.258416910 0.542012920 0.380850630
0.324084820 0.527418940 0.476197630
0.268808110 0.529793470 0.476752270
0.308833880 0.700392860 0.631516410
0.275763680 0.815763200 0.418307760
0.303471240 0.401955800 0.554841200
0.271917640 0.237080550 0.448687850
0.179349210 0.659766240 0.534245120
0.176040770 0.408737290 0.432476490
0.263213850 0.407702500 0.450649250
0.279488040 0.645249370 0.462742910
0.317477870 0.632195290 0.565182140
0.298369710 0.750893770 0.477189320
0.229553030 0.404719220 0.604562630
0.295161090 0.313965580 0.396792260
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)
0.59630006 0.35295777 0.51312952
0.63330727 0.36085250 0.56185491
0.61873090 0.29865144 0.48197388
0.32903447 0.76315207 0.60350078
0.25498505 0.71450002 0.64243993
0.33755800 0.67289745 0.68843129
0.26607937 0.77822495 0.35624775
0.23213371 0.84885983 0.45037495
0.32302499 0.85487289 0.41884844
0.24096035 0.33793387 0.59181053
0.32264513 0.33244203 0.55969573
0.31891654 0.46088264 0.59492699
0.31951785 0.20060859 0.46221379
0.24754986 0.25086341 0.52045532
0.23096616 0.21015591 0.40655689
0.19353218 0.72131537 0.56647168
0.16802458 0.66109647 0.46428150
0.19413872 0.59995099 0.57134578
0.15981950 0.46585291 0.47221312
0.18258424 0.41472773 0.35861225
0.17081063 0.34674870 0.46986084
0.25841691 0.54201292 0.38085063
0.32408482 0.52741894 0.47619763
0.26880811 0.52979347 0.47675227
0.30883388 0.70039286 0.63151641
0.27576368 0.81576320 0.41830776
0.30347124 0.40195580 0.55484120
0.27191764 0.23708055 0.44868785
0.17934921 0.65976624 0.53424512
0.17604077 0.40873729 0.43247649
0.26321385 0.40770250 0.45064925
0.27948804 0.64524937 0.46274291
0.31747787 0.63219529 0.56518214
0.29836971 0.75089377 0.47718932
0.22955303 0.40471922 0.60456263
0.29516109 0.31396558 0.39679226
position of ions in cartesian coordinates (Angst):
11.92600120 5.29436655 7.69694280
12.66614540 5.41278750 8.42782365
12.37461800 4.47977160 7.22960820
6.58068940 11.44728105 9.05251170
5.09970100 10.71750030 9.63659895
6.75116000 10.09346175 10.32646935
5.32158740 11.67337425 5.34371625
4.64267420 12.73289745 6.75562425
6.46049980 12.82309335 6.28272660
4.81920700 5.06900805 8.87715795
6.45290260 4.98663045 8.39543595
6.37833080 6.91323960 8.92390485
6.39035700 3.00912885 6.93320685
4.95099720 3.76295115 7.80682980
4.61932320 3.15233865 6.09835335
3.87064360 10.81973055 8.49707520
3.36049160 9.91644705 6.96422250
3.88277440 8.99926485 8.57018670
3.19639000 6.98779365 7.08319680
3.65168480 6.22091595 5.37918375
3.41621260 5.20123050 7.04791260
5.16833820 8.13019380 5.71275945
6.48169640 7.91128410 7.14296445
5.37616220 7.94690205 7.15128405
6.17667760 10.50589290 9.47274615
5.51527360 12.23644800 6.27461640
6.06942480 6.02933700 8.32261800
5.43835280 3.55620825 6.73031775
3.58698420 9.89649360 8.01367680
3.52081540 6.13105935 6.48714735
5.26427700 6.11553750 6.75973875
5.58976080 9.67874055 6.94114365
6.34955740 9.48292935 8.47773210
5.96739420 11.26340655 7.15783980
4.59106060 6.07078830 9.06843945
5.90322180 4.70948370 5.95188390
--------------------------------------------------------------------------------------------------------
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 889748. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4077. 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 2540
Maximum index for augmentation-charges 1503 (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) : 0.6585297E+03 (-0.2109328E+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 = 6281.57482533
-Hartree energ DENC = -8852.51009278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 265.38274538
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = -0.00248377
eigenvalues EBANDS = -569.07384825
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 658.52974851 eV
energy without entropy = 658.53223228 energy(sigma->0) = 658.53057644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 4437
total energy-change (2. order) :-0.5584417E+03 (-0.5068856E+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 = 6281.57482533
-Hartree energ DENC = -8852.51009278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 265.38274538
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.00517125
eigenvalues EBANDS = -1127.52322828
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 100.08802350 eV
energy without entropy = 100.08285225 energy(sigma->0) = 100.08629975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3789
total energy-change (2. order) :-0.2347526E+03 (-0.2294391E+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 = 6281.57482533
-Hartree energ DENC = -8852.51009278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 265.38274538
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = -0.00847250
eigenvalues EBANDS = -1362.26219866
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.66459062 eV
energy without entropy = -134.65611813 energy(sigma->0) = -134.66176646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3537
total energy-change (2. order) :-0.2045998E+02 (-0.2030616E+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 = 6281.57482533
-Hartree energ DENC = -8852.51009278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 265.38274538
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = -0.04108541
eigenvalues EBANDS = -1382.68956488
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -155.12456977 eV
energy without entropy = -155.08348435 energy(sigma->0) = -155.11087463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3771
total energy-change (2. order) :-0.3958690E+00 (-0.3951508E+00)
number of electron 87.0000044 magnetization 30.9695108
augmentation part 4.1241283 magnetization 30.0493878
Broyden mixing:
rms(total) = 0.41705E+01 rms(broyden)= 0.41683E+01
rms(prec ) = 0.43651E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6281.57482533
-Hartree energ DENC = -8852.51009278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 265.38274538
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = -0.04200629
eigenvalues EBANDS = -1383.08451305
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -155.52043881 eV
energy without entropy = -155.47843252 energy(sigma->0) = -155.50643672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2970
total energy-change (2. order) : 0.9404755E+02 (-0.2610637E+02)
number of electron 87.0000038 magnetization 27.0064040
augmentation part 3.5191353 magnetization 24.6689324
Broyden mixing:
rms(total) = 0.21180E+01 rms(broyden)= 0.21164E+01
rms(prec ) = 0.22278E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8851
0.8851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6281.57482533
-Hartree energ DENC = -9045.85186082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.03573056
PAW double counting = 4139.51776940 -4118.88969342
entropy T*S EENTRO = -0.05635775
eigenvalues EBANDS = -1185.23154578
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.47289067 eV
energy without entropy = -61.41653292 energy(sigma->0) = -61.45410476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3339
total energy-change (2. order) :-0.4242661E+02 (-0.6055779E+01)
number of electron 87.0000038 magnetization 23.6639244
augmentation part 3.4575863 magnetization 22.3895044
Broyden mixing:
rms(total) = 0.14965E+01 rms(broyden)= 0.14950E+01
rms(prec ) = 0.15934E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8476
1.0488 0.6464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6281.57482533
-Hartree energ DENC = -9135.00273133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 326.01338751
PAW double counting = 5379.29590044 -5359.09644610
entropy T*S EENTRO = 0.02410636
eigenvalues EBANDS = -1107.13678180
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -103.89949778 eV
energy without entropy = -103.92360414 energy(sigma->0) = -103.90753323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3285
total energy-change (2. order) :-0.1465210E+02 (-0.2456264E+01)
number of electron 87.0000033 magnetization 20.0461036
augmentation part 3.2668773 magnetization 18.6923653
Broyden mixing:
rms(total) = 0.13105E+01 rms(broyden)= 0.13084E+01
rms(prec ) = 0.14602E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8544
1.1561 0.9757 0.4315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6281.57482533
-Hartree energ DENC = -9169.54077156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 316.98444766
PAW double counting = 6103.25614950 -6083.03320541
entropy T*S EENTRO = -0.00115714
eigenvalues EBANDS = -1078.22013206
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -118.55160187 eV
energy without entropy = -118.55044473 energy(sigma->0) = -118.55121616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3249
total energy-change (2. order) :-0.1181016E+02 (-0.3758233E+01)
number of electron 87.0000038 magnetization 15.8346525
augmentation part 3.4157851 magnetization 14.6576923
Broyden mixing:
rms(total) = 0.92170E+00 rms(broyden)= 0.91915E+00
rms(prec ) = 0.10242E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9807
1.8424 1.1139 0.6535 0.3130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6281.57482533
-Hartree energ DENC = -9198.81400937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.05823962
PAW double counting = 6656.77752082 -6636.38535879
entropy T*S EENTRO = 0.01483764
eigenvalues EBANDS = -1053.01605679
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -130.36175974 eV
energy without entropy = -130.37659737 energy(sigma->0) = -130.36670561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3033
total energy-change (2. order) :-0.1992104E+02 (-0.8598267E+00)
number of electron 87.0000038 magnetization 13.2075075
augmentation part 3.3937756 magnetization 12.0340915
Broyden mixing:
rms(total) = 0.65810E+00 rms(broyden)= 0.65796E+00
rms(prec ) = 0.76171E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0321
1.8667 1.4969 0.7322 0.7322 0.3324
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6281.57482533
-Hartree energ DENC = -9220.47363926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 294.40489152
PAW double counting = 7109.69139771 -7089.18788843
entropy T*S EENTRO = 0.01468669
eigenvalues EBANDS = -1036.73531033
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -150.28279496 eV
energy without entropy = -150.29748165 energy(sigma->0) = -150.28769053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3024
total energy-change (2. order) :-0.8181143E+01 (-0.1334750E+01)
number of electron 87.0000033 magnetization 11.4056627
augmentation part 3.2580515 magnetization 10.3781954
Broyden mixing:
rms(total) = 0.89838E+00 rms(broyden)= 0.89490E+00
rms(prec ) = 0.10640E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9903
2.2067 1.4293 0.7145 0.7145 0.4987 0.3781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6281.57482533
-Hartree energ DENC = -9220.33166746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 288.96300915
PAW double counting = 7154.58050395 -7134.02016545
entropy T*S EENTRO = 0.00472586
eigenvalues EBANDS = -1039.66341150
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -158.46393830 eV
energy without entropy = -158.46866416 energy(sigma->0) = -158.46551359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3285
total energy-change (2. order) :-0.3666855E+01 (-0.1055328E+01)
number of electron 87.0000037 magnetization 7.1706975
augmentation part 3.3473938 magnetization 6.0672503
Broyden mixing:
rms(total) = 0.58050E+00 rms(broyden)= 0.57687E+00
rms(prec ) = 0.68686E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1188
2.3212 2.3212 0.9050 0.9050 0.6409 0.3692 0.3692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6281.57482533
-Hartree energ DENC = -9225.96423282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 286.13903075
PAW double counting = 7168.44645619 -7147.86414778
entropy T*S EENTRO = 0.01913612
eigenvalues EBANDS = -1034.91010295
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -162.13079334 eV
energy without entropy = -162.14992946 energy(sigma->0) = -162.13717205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2844
total energy-change (2. order) :-0.8023949E+01 (-0.9002615E+00)
number of electron 87.0000032 magnetization 6.5498964
augmentation part 3.2999419 magnetization 5.5673851
Broyden mixing:
rms(total) = 0.61570E+00 rms(broyden)= 0.61349E+00
rms(prec ) = 0.64361E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0294
2.4448 2.4448 1.0185 0.8412 0.6492 0.3558 0.3558 0.1253
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6281.57482533
-Hartree energ DENC = -9216.55709216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 279.41445125
PAW double counting = 7053.83212063 -7033.13510989
entropy T*S EENTRO = 0.00700453
eigenvalues EBANDS = -1045.71918336
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.15474187 eV
energy without entropy = -170.16174639 energy(sigma->0) = -170.15707671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3627
total energy-change (2. order) :-0.7756672E+00 (-0.2412606E-01)
number of electron 87.0000032 magnetization 5.6966335
augmentation part 3.3010255 magnetization 4.7459609
Broyden mixing:
rms(total) = 0.53426E+00 rms(broyden)= 0.53415E+00
rms(prec ) = 0.55240E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9947
2.4812 2.4812 0.9828 0.8765 0.6415 0.3640 0.3640 0.3807 0.3807
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6281.57482533
-Hartree energ DENC = -9217.08673303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.89407331
PAW double counting = 7046.75832152 -7026.05691827
entropy T*S EENTRO = 0.01946505
eigenvalues EBANDS = -1045.46168480
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.93040907 eV
energy without entropy = -170.94987412 energy(sigma->0) = -170.93689742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2979
total energy-change (2. order) :-0.8664672E+00 (-0.3670277E-01)
number of electron 87.0000033 magnetization 3.7198729
augmentation part 3.3013624 magnetization 2.8071026
Broyden mixing:
rms(total) = 0.36122E+00 rms(broyden)= 0.36120E+00
rms(prec ) = 0.37992E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1225
3.3448 2.2816 1.0784 0.8769 0.8769 0.7491 0.7491 0.5128 0.3778 0.3778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6281.57482533
-Hartree energ DENC = -9216.64218227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.33020353
PAW double counting = 7018.70318379 -6997.98124002
entropy T*S EENTRO = 0.00799214
eigenvalues EBANDS = -1046.21790055
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.79687624 eV
energy without entropy = -171.80486838 energy(sigma->0) = -171.79954029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3006
total energy-change (2. order) :-0.1588612E+01 (-0.8769339E-01)
number of electron 87.0000033 magnetization 2.5969454
augmentation part 3.2971789 magnetization 1.6775990
Broyden mixing:
rms(total) = 0.14987E+00 rms(broyden)= 0.14978E+00
rms(prec ) = 0.17253E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2179
4.5299 2.1836 1.3472 0.9146 0.9146 0.7083 0.7083 0.6873 0.6496 0.3766
0.3766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6281.57482533
-Hartree energ DENC = -9218.07159880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.27606721
PAW double counting = 6999.92055802 -6979.18534523
entropy T*S EENTRO = 0.00851234
eigenvalues EBANDS = -1045.33674842
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.38548775 eV
energy without entropy = -173.39400009 energy(sigma->0) = -173.38832520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3150
total energy-change (2. order) :-0.1129504E+01 (-0.2554574E-01)
number of electron 87.0000033 magnetization 1.8304728
augmentation part 3.2977599 magnetization 0.9140064
Broyden mixing:
rms(total) = 0.11944E+00 rms(broyden)= 0.11942E+00
rms(prec ) = 0.14373E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2842
5.3981 2.0405 1.6575 0.9556 0.9556 1.0000 0.6750 0.6750 0.6855 0.6138
0.3765 0.3765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6281.57482533
-Hartree energ DENC = -9218.03517633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.27906645
PAW double counting = 6982.75629305 -6962.03323259
entropy T*S EENTRO = 0.00917658
eigenvalues EBANDS = -1045.49418569
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.51499138 eV
energy without entropy = -174.52416796 energy(sigma->0) = -174.51805024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3141
total energy-change (2. order) :-0.7836533E+00 (-0.1248988E-01)
number of electron 87.0000033 magnetization 1.3046583
augmentation part 3.2934295 magnetization 0.3943872
Broyden mixing:
rms(total) = 0.10490E+00 rms(broyden)= 0.10487E+00
rms(prec ) = 0.12927E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3356
6.0123 2.0268 1.6830 1.3430 1.0380 1.0380 0.3765 0.3765 0.7105 0.7105
0.7572 0.7202 0.5709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6281.57482533
-Hartree energ DENC = -9217.31006764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.49986089
PAW double counting = 6965.89995225 -6945.18948104
entropy T*S EENTRO = 0.00923476
eigenvalues EBANDS = -1046.21121106
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -175.29864471 eV
energy without entropy = -175.30787946 energy(sigma->0) = -175.30172296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3051
total energy-change (2. order) :-0.6931856E+00 (-0.1082334E-01)
number of electron 87.0000034 magnetization 1.1314594
augmentation part 3.2928372 magnetization 0.2415354
Broyden mixing:
rms(total) = 0.89934E-01 rms(broyden)= 0.89884E-01
rms(prec ) = 0.11321E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4092
6.5444 2.3527 2.3527 1.4496 1.0096 1.0096 0.3765 0.3765 0.7263 0.7263
0.7923 0.7923 0.6102 0.6102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6281.57482533
-Hartree energ DENC = -9215.79516986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.71977109
PAW double counting = 6959.89597888 -6939.18688528
entropy T*S EENTRO = 0.00754433
eigenvalues EBANDS = -1047.63613658
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -175.99183028 eV
energy without entropy = -175.99937461 energy(sigma->0) = -175.99434506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------