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 2023.05.13 23:06:53
running on 6 total cores
distrk: each k-point on 6 cores, 1 groups
distr: one band on NCORE= 1 cores, 6 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 = 240
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.41 0.73 0.32
NPAR = 6
POTCAR: PAW_PBE Sn_d 06Sep2000
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| For optimal performance we recommend to set |
| NCORE = 2 up to number-of-cores-per-socket |
| NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
| This setting can greatly improve the performance of VASP for DFT. |
| The default, NCORE=1 might be grossly inefficient on modern |
| multi-core architectures or massively parallel machines. Do your |
| own testing! More info at https://www.vasp.at/wiki/index.php/NCORE |
| Unfortunately you need to use the default for GW and RPA |
| calculations (for HF NCORE is supported but not extensively tested |
| yet). |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Sn_d 06Sep2000
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= 2 read in
real space projection operators read in
non local Contribution for L= 2 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= 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 = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 15.12
optimisation between [QCUT,QGAM] = [ 10.13, 20.41] = [ 28.73,116.64] 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)
2 7 10.129 5.880 0.15E-03 0.14E-04 0.57E-07
2 7 10.129 7.804 0.33E-03 0.17E-03 0.10E-06
0 8 10.129 20.557 0.11E-03 0.15E-03 0.82E-07
0 8 10.129 9.400 0.14E-03 0.19E-03 0.10E-06
1 8 10.129 94.178 0.28E-03 0.18E-03 0.13E-06
1 8 10.129 56.401 0.27E-03 0.17E-03 0.13E-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
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Sn_d 06Sep2000 :
energy of atom 1 EATOM=-1893.1092
kinetic energy error for atom= 0.0047 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.546 0.014 0.688- 9 1.90 18 2.01 6 2.08 13 2.36 7 2.45 19 2.49 6 3.23
2 0.664 0.606 0.127- 20 1.40 3 1.45 8 1.61 5 1.95 17 2.10
3 0.868 0.776 0.167- 2 1.45 20 1.84 17 2.03 8 2.35 8 2.48 5 3.17
4 0.342 0.846 0.438- 11 1.95 15 2.06 14 2.41
5 0.546 0.560 0.026- 2 1.95 8 2.49 3 3.17
6 0.910 0.771 0.696- 18 0.19 7 1.91 1 2.08 1 3.23
7 0.096 0.985 0.622- 6 1.91 1 2.45
8 0.354 0.727 0.144- 2 1.61 3 2.35 3 2.48 5 2.49
9 0.471 0.946 0.787- 16 1.46 1 1.90
10 0.569 0.331 0.540- 13 1.44
11 0.322 0.796 0.332- 14 0.95 4 1.95
12 0.164 0.997 0.861- 16 1.09
13 0.385 0.117 0.569- 10 1.44 19 1.48 1 2.36
14 0.253 0.968 0.313- 11 0.95 4 2.41
15 0.189 0.769 0.541- 4 2.06
16 0.283 0.139 0.827- 12 1.09 9 1.46
17 0.757 0.188 0.157- 20 1.17 3 2.03 2 2.10
18 0.896 0.773 0.686- 6 0.19 1 2.01
19 0.648 0.959 0.555- 13 1.48 1 2.49
20 0.739 0.415 0.182- 17 1.17 2 1.40 3 1.84
21 0.813 0.086 0.506-
22 0.690 0.353 0.251-
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| The distance between some ions is very small. Please check the |
| nearest-neighbor list in the OUTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
LATTYP: Found a simple tetragonal cell.
ALAT = 4.7372700000
C/A-ratio = 3.8783434341
Lattice vectors:
A1 = ( 4.7372700000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 4.7372700000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 18.3727600000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 412.3165
direct lattice vectors reciprocal lattice vectors
4.737270000 0.000000000 0.000000000 0.211092042 0.000000000 0.000000000
0.000000000 4.737270000 0.000000000 0.000000000 0.211092042 0.000000000
0.000000000 0.000000000 18.372760000 0.000000000 0.000000000 0.054428404
length of vectors
4.737270000 4.737270000 18.372760000 0.211092042 0.211092042 0.054428404
position of ions in fractional coordinates (direct lattice)
0.546309290 0.014291300 0.687577840
0.663602740 0.605868190 0.127209240
0.867646180 0.775674730 0.166936360
0.341878130 0.845563750 0.437729360
0.546343340 0.560431720 0.025896690
0.910403380 0.771061790 0.695926150
0.096249560 0.985004250 0.622198790
0.353625800 0.726576270 0.144375580
0.470963780 0.946034640 0.787460480
0.568742440 0.331104520 0.539955980
0.322198400 0.795919250 0.332345810
0.164474060 0.997070820 0.861296560
0.384745280 0.116511200 0.568791210
0.253102400 0.968426910 0.312586670
0.188698620 0.769492820 0.541078180
0.283260830 0.139232520 0.826562490
0.756984140 0.188191020 0.157454660
0.895676100 0.772834370 0.686054030
0.648301500 0.958929600 0.555261400
0.738646210 0.414724480 0.182283200
0.812517810 0.086385950 0.505655410
0.689621200 0.353392980 0.250912560
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.070364014 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.070364014 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.054428404 0.000000000 0.000000000 1.000000000
Length of vectors
0.070364014 0.070364014 0.054428404
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.070364 0.000000 0.000000 2.000000
0.000000 0.070364 0.000000 2.000000
0.070364 0.070364 0.000000 2.000000
-0.070364 0.070364 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 102
number of dos NEDOS = 301 number of ions NIONS = 22
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 51840
max r-space proj IRMAX = 1435 max aug-charges IRDMAX= 5814
dimension x,y,z NGX = 24 NGY = 24 NGZ = 90
dimension x,y,z NGXF= 48 NGYF= 48 NGZF= 180
support grid NGXF= 48 NGYF= 48 NGZF= 180
ions per type = 6 14 2
NGX,Y,Z is equivalent to a cutoff of 8.42, 8.42, 8.14 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.84, 16.84, 16.29 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 7.73 7.73 29.96*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 240; 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
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= -0.513E-27a.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 = 118.71 16.00 1.00
Ionic Valenz
ZVAL = 14.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.41 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 170.0000 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 = 0.25E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 18.74 126.47
Fermi-wavevector in a.u.,A,eV,Ry = 1.218468 2.302571 20.200095 1.484665
Thomas-Fermi vector in A = 2.353754
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 17
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 : 412.32
direct lattice vectors reciprocal lattice vectors
4.737270000 0.000000000 0.000000000 0.211092042 0.000000000 0.000000000
0.000000000 4.737270000 0.000000000 0.000000000 0.211092042 0.000000000
0.000000000 0.000000000 18.372760000 0.000000000 0.000000000 0.054428404
length of vectors
4.737270000 4.737270000 18.372760000 0.211092042 0.211092042 0.054428404
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.07036401 0.00000000 0.00000000 0.222
0.00000000 0.07036401 0.00000000 0.222
0.07036401 0.07036401 0.00000000 0.222
-0.07036401 0.07036401 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 0.00000000 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.54630929 0.01429130 0.68757784
0.66360274 0.60586819 0.12720924
0.86764618 0.77567473 0.16693636
0.34187813 0.84556375 0.43772936
0.54634334 0.56043172 0.02589669
0.91040338 0.77106179 0.69592615
0.09624956 0.98500425 0.62219879
0.35362580 0.72657627 0.14437558
0.47096378 0.94603464 0.78746048
0.56874244 0.33110452 0.53995598
0.32219840 0.79591925 0.33234581
0.16447406 0.99707082 0.86129656
0.38474528 0.11651120 0.56879121
0.25310240 0.96842691 0.31258667
0.18869862 0.76949282 0.54107818
0.28326083 0.13923252 0.82656249
0.75698414 0.18819102 0.15745466
0.89567610 0.77283437 0.68605403
0.64830150 0.95892960 0.55526140
0.73864621 0.41472448 0.18228320
0.81251781 0.08638595 0.50565541
0.68962120 0.35339298 0.25091256
position of ions in cartesian coordinates (Angst):
2.58801461 0.06770175 12.63270264
3.14366535 2.87016120 2.33718484
4.11027422 3.67458063 3.06708168
1.61956901 4.00566379 8.04229648
2.58817591 2.65491637 0.47579367
4.31282662 3.65272789 12.78608413
0.45596015 4.66623108 11.43150904
1.67522089 3.44198797 2.65257788
2.23108259 4.48162152 14.46782241
2.69428650 1.56853151 9.92048163
1.52634081 3.77048439 6.10610980
0.77915803 4.72339368 15.82439499
1.82264227 0.55194501 10.45026439
1.19901441 4.58769975 5.74307987
0.89391631 3.64529525 9.94109954
1.34188303 0.65958204 15.18623425
3.58603826 0.89151167 2.89287668
4.24305952 3.66112508 12.60470604
3.07117925 4.54270843 10.20168444
3.49916653 1.96466184 3.34904549
3.84911625 0.40923357 9.29028549
3.26692182 1.67411796 4.60995625
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 7491
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 7480
k-point 3 : 0.0000 0.3333 0.0000 plane waves: 7480
k-point 4 : 0.3333 0.3333 0.0000 plane waves: 7485
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 7485
maximum and minimum number of plane-waves per node : 7491 7480
maximum number of plane-waves: 7491
maximum index in each direction:
IXMAX= 8 IYMAX= 7 IZMAX= 29
IXMIN= -8 IYMIN= -8 IZMIN= -29
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 36 to avoid them
WARNING: aliasing errors must be expected set NGY to 32 to avoid them
WARNING: aliasing errors must be expected set NGZ to 120 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 53163. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3219. kBytes
fftplans : 2549. kBytes
grid : 6543. kBytes
one-center: 342. kBytes
wavefun : 10510. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 15 NGY = 15 NGZ = 59
(NGX = 48 NGY = 48 NGZ =180)
gives a total of 13275 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 170.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1355
Maximum index for augmentation-charges 925 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.238
Maximum number of real-space cells 4x 4x 1
Maximum number of reciprocal cells 2x 2x 6
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1266
total energy-change (2. order) : 0.6750249E+04 (-0.7372847E+04)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 436.99229864
-Hartree energ DENC = -11785.52833002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 764.69934603
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.01395367
eigenvalues EBANDS = -186.15530408
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6750.24915419 eV
energy without entropy = 6750.26310786 energy(sigma->0) = 6750.25380541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1248
total energy-change (2. order) :-0.2194069E+04 (-0.2124431E+04)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 436.99229864
-Hartree energ DENC = -11785.52833002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 764.69934603
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.00992608
eigenvalues EBANDS = -2380.22839767
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4556.18008820 eV
energy without entropy = 4556.19001428 energy(sigma->0) = 4556.18339689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1158
total energy-change (2. order) :-0.4651822E+03 (-0.4466663E+03)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 436.99229864
-Hartree energ DENC = -11785.52833002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 764.69934603
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.02732874
eigenvalues EBANDS = -2845.39315438
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4090.99792882 eV
energy without entropy = 4091.02525756 energy(sigma->0) = 4091.00703840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) :-0.4206019E+02 (-0.4033596E+02)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 436.99229864
-Hartree energ DENC = -11785.52833002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 764.69934603
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.02530562
eigenvalues EBANDS = -2887.45536463
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4048.93774170 eV
energy without entropy = 4048.96304732 energy(sigma->0) = 4048.94617691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) :-0.2133053E+01 (-0.2103521E+01)
number of electron 170.0000155 magnetization
augmentation part 55.2561868 magnetization
Broyden mixing:
rms(total) = 0.36735E+03 rms(broyden)= 0.36735E+03
rms(prec ) = 0.36736E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 436.99229864
-Hartree energ DENC = -11785.52833002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 764.69934603
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.03548752
eigenvalues EBANDS = -2889.57823566
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4046.80468876 eV
energy without entropy = 4046.84017628 energy(sigma->0) = 4046.81651793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1488
total energy-change (2. order) : 0.7122428E+02 (-0.1412364E+02)
number of electron 170.0000072 magnetization
augmentation part 52.2193778 magnetization
Broyden mixing:
rms(total) = 0.21341E+03 rms(broyden)= 0.21341E+03
rms(prec ) = 0.21344E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3706
2.3706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 436.99229864
-Hartree energ DENC = -12153.20220047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 781.08862994
PAW double counting = 9850725.93839719 -9851024.48069547
entropy T*S EENTRO = -0.00053617
eigenvalues EBANDS = -2417.14741822
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4118.02897254 eV
energy without entropy = 4118.02950871 energy(sigma->0) = 4118.02915126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.6748636E+03 (-0.4988210E+03)
number of electron 170.0000110 magnetization
augmentation part 51.6392998 magnetization
Broyden mixing:
rms(total) = 0.24595E+02 rms(broyden)= 0.24593E+02
rms(prec ) = 0.30023E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4996
0.7616 2.2376
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 436.99229864
-Hartree energ DENC = -12109.40966678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 782.81703176
PAW double counting = 54984901.05259215-54985310.16678765
entropy T*S EENTRO = -0.02902496
eigenvalues EBANDS = -3026.93158127
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3443.16535899 eV
energy without entropy = 3443.19438395 energy(sigma->0) = 3443.17503398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) : 0.7184952E+03 (-0.6446310E+03)
number of electron 170.0000151 magnetization
augmentation part 52.0188116 magnetization
Broyden mixing:
rms(total) = 0.84204E+02 rms(broyden)= 0.84204E+02
rms(prec ) = 0.84503E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0379
1.6445 1.1016 0.3678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 436.99229864
-Hartree energ DENC = -12001.57274616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 772.94262181
PAW double counting = 51827378.43611225-51827767.02808094
entropy T*S EENTRO = -0.00417043
eigenvalues EBANDS = -2426.94599268
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4161.66053959 eV
energy without entropy = 4161.66471002 energy(sigma->0) = 4161.66192973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1512
total energy-change (2. order) :-0.1371529E+02 (-0.1862801E+03)
number of electron 170.0000152 magnetization
augmentation part 54.0149860 magnetization
Broyden mixing:
rms(total) = 0.23969E+02 rms(broyden)= 0.23967E+02
rms(prec ) = 0.24047E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9660
1.8179 1.2428 0.4016 0.4016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 436.99229864
-Hartree energ DENC = -11916.55580250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 770.64286615
PAW double counting = 39997087.98271177-39997468.44065863
entropy T*S EENTRO = 0.00907259
eigenvalues EBANDS = -2531.52573650
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4147.94524861 eV
energy without entropy = 4147.93617603 energy(sigma->0) = 4147.94222442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1344
total energy-change (2. order) :-0.2141813E+02 (-0.3375801E+02)
number of electron 170.0000095 magnetization
augmentation part 53.6773593 magnetization
Broyden mixing:
rms(total) = 0.26279E+02 rms(broyden)= 0.26278E+02
rms(prec ) = 0.26399E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9067
1.9988 1.1831 0.5002 0.5002 0.3510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 436.99229864
-Hartree energ DENC = -11984.68484736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 773.61352480
PAW double counting = 41587510.46545674-41587891.33381614
entropy T*S EENTRO = 0.02887661
eigenvalues EBANDS = -2487.39487092
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4126.52711946 eV
energy without entropy = 4126.49824285 energy(sigma->0) = 4126.51749392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1572
total energy-change (2. order) :-0.5302205E+01 (-0.1673373E+02)
number of electron 170.0000132 magnetization
augmentation part 53.2322629 magnetization
Broyden mixing:
rms(total) = 0.19129E+02 rms(broyden)= 0.19128E+02
rms(prec ) = 0.19241E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8725
2.1539 1.0475 0.6830 0.6830 0.4151 0.2524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 436.99229864
-Hartree energ DENC = -12024.49049209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 776.93961998
PAW double counting = 44597001.69851521-44597383.42084148
entropy T*S EENTRO = 0.00893789
eigenvalues EBANDS = -2455.34362036
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4121.22491489 eV
energy without entropy = 4121.21597700 energy(sigma->0) = 4121.22193560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) : 0.4968198E+01 (-0.2301975E+01)
number of electron 170.0000132 magnetization
augmentation part 52.7398759 magnetization
Broyden mixing:
rms(total) = 0.10198E+02 rms(broyden)= 0.10198E+02
rms(prec ) = 0.10361E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8417
2.1261 1.1514 0.7604 0.7604 0.3536 0.3700 0.3700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 436.99229864
-Hartree energ DENC = -12076.39034449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 779.59208462
PAW double counting = 47391635.85584231-47392020.71425726
entropy T*S EENTRO = -0.05250491
eigenvalues EBANDS = -2397.93050293
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4126.19311309 eV
energy without entropy = 4126.24561800 energy(sigma->0) = 4126.21061473
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1404
total energy-change (2. order) : 0.9402155E+00 (-0.3670279E+00)
number of electron 170.0000127 magnetization
augmentation part 52.6420226 magnetization
Broyden mixing:
rms(total) = 0.84492E+01 rms(broyden)= 0.84490E+01
rms(prec ) = 0.86687E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8986
1.8493 1.6562 1.0463 1.0463 0.4870 0.4870 0.3414 0.2751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 436.99229864
-Hartree energ DENC = -12088.29442690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 779.92093516
PAW double counting = 47807002.67562541-47807387.70114076
entropy T*S EENTRO = -0.01191989
eigenvalues EBANDS = -2385.28854012
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4127.13332863 eV
energy without entropy = 4127.14524852 energy(sigma->0) = 4127.13730193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1668
total energy-change (2. order) : 0.4533554E+01 (-0.2363103E+01)
number of electron 170.0000128 magnetization
augmentation part 52.7679040 magnetization
Broyden mixing:
rms(total) = 0.49008E+01 rms(broyden)= 0.48987E+01
rms(prec ) = 0.51604E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9010
2.4848 1.5883 1.0265 1.0265 0.5371 0.5371 0.3308 0.3308 0.2470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 436.99229864
-Hartree energ DENC = -12100.82424230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 780.29488604
PAW double counting = 48044040.99947130-48044425.62550937
entropy T*S EENTRO = 0.00480418
eigenvalues EBANDS = -2369.01532294
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4131.66688264 eV
energy without entropy = 4131.66207847 energy(sigma->0) = 4131.66528125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1452
total energy-change (2. order) : 0.6112827E+01 (-0.6145404E+00)
number of electron 170.0000127 magnetization
augmentation part 52.2555152 magnetization
Broyden mixing:
rms(total) = 0.32344E+01 rms(broyden)= 0.32341E+01
rms(prec ) = 0.34743E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8989
2.5922 1.6532 1.0736 1.0736 0.5880 0.5880 0.4100 0.4100 0.3353 0.2648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 436.99229864
-Hartree energ DENC = -12158.42094024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 782.79573564
PAW double counting = 49993963.98656281-49994349.46939651
entropy T*S EENTRO = 0.01056931
eigenvalues EBANDS = -2306.95561698
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4137.77970977 eV
energy without entropy = 4137.76914047 energy(sigma->0) = 4137.77618667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) : 0.1506911E+01 (-0.1139908E+01)
number of electron 170.0000108 magnetization
augmentation part 52.5618152 magnetization
Broyden mixing:
rms(total) = 0.42675E+01 rms(broyden)= 0.42666E+01
rms(prec ) = 0.44646E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8686
2.5804 1.6093 1.1453 1.1453 0.6655 0.6655 0.4403 0.4403 0.3217 0.3217
0.2196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 436.99229864
-Hartree energ DENC = -12161.71883990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 782.46347527
PAW double counting = 50276396.35862543-50276782.60759152
entropy T*S EENTRO = -0.00573972
eigenvalues EBANDS = -2301.03610467
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4139.28662063 eV
energy without entropy = 4139.29236036 energy(sigma->0) = 4139.28853387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) : 0.2404724E+01 (-0.1072832E+00)
number of electron 170.0000113 magnetization
augmentation part 52.5090110 magnetization
Broyden mixing:
rms(total) = 0.38685E+01 rms(broyden)= 0.38685E+01
rms(prec ) = 0.40412E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8702
2.5692 1.4662 1.2300 1.2300 0.7794 0.7794 0.5188 0.5188 0.3762 0.3762
0.3428 0.2556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 436.99229864
-Hartree energ DENC = -12168.84410161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 782.66664832
PAW double counting = 50226793.23736416-50227179.06621505
entropy T*S EENTRO = 0.00780436
eigenvalues EBANDS = -2292.14295093
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4141.69134500 eV
energy without entropy = 4141.68354064 energy(sigma->0) = 4141.68874355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1500
total energy-change (2. order) : 0.2022163E+01 (-0.2483963E+00)
number of electron 170.0000110 magnetization
augmentation part 52.1275253 magnetization
Broyden mixing:
rms(total) = 0.30514E+01 rms(broyden)= 0.30501E+01
rms(prec ) = 0.30905E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8550
2.3616 1.5106 1.3925 1.3925 0.8338 0.8338 0.5560 0.5560 0.3683 0.3683
0.3438 0.3438 0.2533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 436.99229864
-Hartree energ DENC = -12181.70280546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 783.18081294
PAW double counting = 50245234.68426881-50245619.79538163
entropy T*S EENTRO = -0.04344489
eigenvalues EBANDS = -2278.44273769
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4143.71350783 eV
energy without entropy = 4143.75695272 energy(sigma->0) = 4143.72798946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1560
total energy-change (2. order) :-0.8686531E+00 (-0.3457324E+00)
number of electron 170.0000123 magnetization
augmentation part 52.3985583 magnetization
Broyden mixing:
rms(total) = 0.19490E+01 rms(broyden)= 0.19480E+01
rms(prec ) = 0.21494E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8802
2.3702 2.3702 1.1847 1.1847 0.8519 0.8519 0.7927 0.5261 0.5261 0.3842
0.3842 0.3182 0.3182 0.2590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 436.99229864
-Hartree energ DENC = -12165.91210838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 782.48675082
PAW double counting = 49927330.64330640-49927715.61353102
entropy T*S EENTRO = -0.02257500
eigenvalues EBANDS = -2294.56978383
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4142.84485472 eV
energy without entropy = 4142.86742972 energy(sigma->0) = 4142.85237972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) : 0.1662786E+01 (-0.5147487E+00)
number of electron 170.0000113 magnetization
augmentation part 52.1370335 magnetization
Broyden mixing:
rms(total) = 0.14995E+01 rms(broyden)= 0.14965E+01
rms(prec ) = 0.15967E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8472
2.2046 2.2046 1.3572 1.3572 0.8920 0.8920 0.6231 0.6231 0.5816 0.4068
0.4068 0.3357 0.2555 0.2842 0.2842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 436.99229864
-Hartree energ DENC = -12192.50097738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 783.36908618
PAW double counting = 50085733.66872564-50086118.05254706
entropy T*S EENTRO = 0.00541969
eigenvalues EBANDS = -2267.81486252
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4144.50764030 eV
energy without entropy = 4144.50222060 energy(sigma->0) = 4144.50583373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1488
total energy-change (2. order) :-0.5304584E+00 (-0.3867080E+00)
number of electron 170.0000114 magnetization
augmentation part 52.2503297 magnetization
Broyden mixing:
rms(total) = 0.15540E+01 rms(broyden)= 0.15518E+01
rms(prec ) = 0.17345E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8869
2.1973 2.1973 1.7830 1.7830 0.9335 0.9335 0.6151 0.6151 0.5903 0.5903
0.4081 0.4081 0.3491 0.2762 0.2551 0.2551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 436.99229864
-Hartree energ DENC = -12186.64642081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 783.21946102
PAW double counting = 50060239.31350463-50060623.90402903
entropy T*S EENTRO = -0.02222305
eigenvalues EBANDS = -2273.81590656
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4143.97718193 eV
energy without entropy = 4143.99940497 energy(sigma->0) = 4143.98458961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1326
total energy-change (2. order) : 0.7035362E+00 (-0.9140890E-01)
number of electron 170.0000112 magnetization
augmentation part 52.2117922 magnetization
Broyden mixing:
rms(total) = 0.96195E+00 rms(broyden)= 0.96144E+00
rms(prec ) = 0.10042E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9206
2.6452 2.0739 2.0739 1.8387 0.9094 0.9094 0.7039 0.7039 0.6385 0.6070
0.6070 0.4062 0.4062 0.3264 0.2961 0.2519 0.2519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 436.99229864
-Hartree energ DENC = -12188.46515150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 783.08913806
PAW double counting = 49933443.02792893-49933827.72500903
entropy T*S EENTRO = -0.05182013
eigenvalues EBANDS = -2271.02716395
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4144.68071811 eV
energy without entropy = 4144.73253824 energy(sigma->0) = 4144.69799149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1512
total energy-change (2. order) :-0.7787116E-01 (-0.1771963E+00)
number of electron 170.0000106 magnetization
augmentation part 52.1593978 magnetization
Broyden mixing:
rms(total) = 0.73132E+00 rms(broyden)= 0.72759E+00
rms(prec ) = 0.89066E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8884
2.8015 2.2927 2.2927 1.0748 1.0748 0.8799 0.8799 0.7204 0.7204 0.5539
0.5539 0.4055 0.4055 0.3298 0.3298 0.2531 0.2110 0.2110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 436.99229864
-Hartree energ DENC = -12192.04064514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 783.06495388
PAW double counting = 49902098.88956065-49902483.57854202
entropy T*S EENTRO = -0.00670620
eigenvalues EBANDS = -2267.55856995
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4144.60284695 eV
energy without entropy = 4144.60955315 energy(sigma->0) = 4144.60508235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1116
total energy-change (2. order) :-0.7917759E-01 (-0.1168524E-01)
number of electron 170.0000106 magnetization
augmentation part 52.1269666 magnetization
Broyden mixing:
rms(total) = 0.75892E+00 rms(broyden)= 0.75868E+00
rms(prec ) = 0.96139E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9004
3.0986 2.2571 1.7413 1.7413 0.9496 0.9496 0.7499 0.7499 0.7400 0.5184
0.5184 0.5785 0.5785 0.4047 0.4047 0.3394 0.2717 0.2584 0.2584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 436.99229864
-Hartree energ DENC = -12193.79667794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 783.12900995
PAW double counting = 49926433.11916565-49926817.81204046
entropy T*S EENTRO = 0.00070444
eigenvalues EBANDS = -2265.94928801
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4144.52366936 eV
energy without entropy = 4144.52296493 energy(sigma->0) = 4144.52343455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.4840039E-01 (-0.7770685E-02)
number of electron 170.0000104 magnetization
augmentation part 52.1440809 magnetization
Broyden mixing:
rms(total) = 0.76122E+00 rms(broyden)= 0.76109E+00
rms(prec ) = 0.93946E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9054
3.0466 2.6612 1.6475 1.6475 1.0317 1.0317 0.8581 0.8581 0.6266 0.6266
0.6013 0.6013 0.5778 0.4084 0.4084 0.3488 0.3488 0.2662 0.2553 0.2553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 436.99229864
-Hartree energ DENC = -12195.84176002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 783.17079769
PAW double counting = 49938392.50043087-49938777.15747363
entropy T*S EENTRO = -0.00868099
eigenvalues EBANDS = -2263.92403991
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4144.57206975 eV
energy without entropy = 4144.58075074 energy(sigma->0) = 4144.57496341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1452
total energy-change (2. order) : 0.3705233E-01 (-0.9190056E-02)
number of electron 170.0000108 magnetization
augmentation part 52.1745576 magnetization
Broyden mixing:
rms(total) = 0.71561E+00 rms(broyden)= 0.71545E+00
rms(prec ) = 0.88072E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9510
3.8275 2.5587 1.7754 1.7754 1.0814 1.0814 0.9459 0.9459 0.7453 0.7453
0.5874 0.5874 0.5265 0.5265 0.4061 0.4061 0.3504 0.2580 0.2580 0.2686
0.3126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 436.99229864
-Hartree energ DENC = -12195.41331283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 783.13350560
PAW double counting = 49913922.35270463-49914307.03902107
entropy T*S EENTRO = -0.00041839
eigenvalues EBANDS = -2264.25713160
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4144.60912208 eV
energy without entropy = 4144.60954047 energy(sigma->0) = 4144.60926155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1512
total energy-change (2. order) : 0.9748445E-01 (-0.1739802E-01)
number of electron 170.0000105 magnetization
augmentation part 52.1556586 magnetization
Broyden mixing:
rms(total) = 0.82572E+00 rms(broyden)= 0.82540E+00
rms(prec ) = 0.91148E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9518
4.0313 2.4832 1.9996 1.9996 1.0855 1.0855 0.9159 0.9159 0.7212 0.7212
0.6308 0.6308 0.5091 0.5091 0.5126 0.4035 0.4035 0.3403 0.2563 0.2563
0.2753 0.2526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 436.99229864
-Hartree energ DENC = -12199.65284954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 783.32843247
PAW double counting = 49985981.09498908-49986365.76307689
entropy T*S EENTRO = -0.02819400
eigenvalues EBANDS = -2260.10549032
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4144.70660654 eV
energy without entropy = 4144.73480054 energy(sigma->0) = 4144.71600454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1236
total energy-change (2. order) : 0.3909272E-01 (-0.5234469E-02)
number of electron 170.0000106 magnetization
augmentation part 52.1723419 magnetization
Broyden mixing:
rms(total) = 0.88594E+00 rms(broyden)= 0.88579E+00
rms(prec ) = 0.91735E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9385
4.0296 2.4762 1.5027 1.5027 1.4195 1.4195 0.8954 0.8954 0.8339 0.8339
0.6796 0.6796 0.5603 0.5603 0.5395 0.5395 0.4059 0.4059 0.3434 0.2567
0.2567 0.2860 0.2642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 436.99229864
-Hartree energ DENC = -12199.52214843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 783.32575092
PAW double counting = 49988793.72243421-49989178.42854974
entropy T*S EENTRO = -0.04108969
eigenvalues EBANDS = -2260.14349375
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4144.74569926 eV
energy without entropy = 4144.78678895 energy(sigma->0) = 4144.75939582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1476
total energy-change (2. order) :-0.4868063E-01 (-0.4746768E-02)
number of electron 170.0000107 magnetization
augmentation part 52.1739807 magnetization
Broyden mixing:
rms(total) = 0.63157E+00 rms(broyden)= 0.63145E+00
rms(prec ) = 0.72984E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9481
4.0770 2.3043 2.0596 1.3409 1.3409 1.2737 1.0849 1.0849 0.9196 0.9196
0.7039 0.7039 0.5731 0.5731 0.5404 0.5404 0.4971 0.4045 0.4045 0.3414
0.2563 0.2563 0.2898 0.2640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 436.99229864
-Hartree energ DENC = -12197.54961291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 783.22957513
PAW double counting = 49921159.75061837-49921544.47388884
entropy T*S EENTRO = -0.02310370
eigenvalues EBANDS = -2262.06936517
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4144.69701862 eV
energy without entropy = 4144.72012232 energy(sigma->0) = 4144.70471986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1308
total energy-change (2. order) : 0.3960302E-01 (-0.1218069E-02)
number of electron 170.0000107 magnetization
augmentation part 52.1788132 magnetization
Broyden mixing:
rms(total) = 0.44113E+00 rms(broyden)= 0.44109E+00
rms(prec ) = 0.53119E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9721
3.5421 2.8396 2.8396 1.3274 1.3274 1.3039 1.2201 1.2201 0.9181 0.9181
0.6220 0.6220 0.5471 0.5471 0.5959 0.5959 0.5500 0.5500 0.4048 0.4048
0.3425 0.2565 0.2565 0.2871 0.2639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 436.99229864
-Hartree energ DENC = -12196.32231757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 783.19943655
PAW double counting = 49885846.87230314-49886231.62390447
entropy T*S EENTRO = -0.03108019
eigenvalues EBANDS = -2263.19061155
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4144.73662165 eV
energy without entropy = 4144.76770184 energy(sigma->0) = 4144.74698171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1512
total energy-change (2. order) : 0.3131946E-01 (-0.3119248E-02)
number of electron 170.0000107 magnetization
augmentation part 52.1965451 magnetization
Broyden mixing:
rms(total) = 0.27740E+00 rms(broyden)= 0.27707E+00
rms(prec ) = 0.32012E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9624
3.1637 3.0025 3.0025 1.4221 1.4221 1.3222 1.2010 1.2010 0.9086 0.9086
0.6653 0.6653 0.6434 0.6434 0.5441 0.5441 0.5213 0.5213 0.5024 0.4051
0.4051 0.3421 0.2564 0.2564 0.2879 0.2640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 436.99229864
-Hartree energ DENC = -12194.43032537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 783.13145125
PAW double counting = 49859373.00578984-49859757.77093751
entropy T*S EENTRO = -0.04349236
eigenvalues EBANDS = -2264.95734047
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4144.76794111 eV
energy without entropy = 4144.81143347 energy(sigma->0) = 4144.78243857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1344
total energy-change (2. order) :-0.6110966E-04 (-0.1118393E-02)
number of electron 170.0000106 magnetization
augmentation part 52.2105518 magnetization
Broyden mixing:
rms(total) = 0.20932E+00 rms(broyden)= 0.20914E+00
rms(prec ) = 0.22795E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0100
3.2901 3.2901 2.8046 1.6549 1.6549 1.6810 1.1810 1.1810 0.9070 0.9070
0.9083 0.9083 0.5543 0.5543 0.6184 0.6184 0.5938 0.5938 0.5755 0.5755
0.4049 0.4049 0.3423 0.2565 0.2565 0.2876 0.2640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 436.99229864
-Hartree energ DENC = -12193.48067942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 783.09459301
PAW double counting = 49852412.21020600-49852796.97025713
entropy T*S EENTRO = -0.04858818
eigenvalues EBANDS = -2265.87019001
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4144.76788000 eV
energy without entropy = 4144.81646818 energy(sigma->0) = 4144.78407606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1572
total energy-change (2. order) :-0.3754273E-03 (-0.6242244E-03)
number of electron 170.0000106 magnetization
augmentation part 52.2140748 magnetization
Broyden mixing:
rms(total) = 0.97990E-01 rms(broyden)= 0.97682E-01
rms(prec ) = 0.10680E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0414
3.4223 3.4223 2.8832 2.4780 1.7599 1.7599 1.1387 1.1387 0.9701 0.9701
0.9247 0.9247 0.6461 0.6461 0.5538 0.5538 0.5666 0.5666 0.6230 0.5809
0.4048 0.4048 0.4118 0.3423 0.2565 0.2565 0.2640 0.2876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 436.99229864
-Hartree energ DENC = -12192.53505444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 783.05904083
PAW double counting = 49830571.05165911-49830955.79315238
entropy T*S EENTRO = -0.04945339
eigenvalues EBANDS = -2266.79833090
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4144.76750457 eV
energy without entropy = 4144.81695796 energy(sigma->0) = 4144.78398904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1320
total energy-change (2. order) :-0.1202941E-02 (-0.3489477E-03)
number of electron 170.0000106 magnetization
augmentation part 52.2250757 magnetization
Broyden mixing:
rms(total) = 0.53945E-01 rms(broyden)= 0.53807E-01
rms(prec ) = 0.55980E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0734
3.7674 3.7674 2.7847 2.7847 1.7537 1.7537 1.3194 1.3194 0.9676 0.9676
0.9356 0.9356 0.6701 0.6701 0.5551 0.5551 0.6375 0.6375 0.5646 0.5646
0.4049 0.4049 0.5082 0.4939 0.3423 0.2565 0.2565 0.2876 0.2640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 436.99229864
-Hartree energ DENC = -12191.75568273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 783.03394096
PAW double counting = 49826772.54312871-49827157.27136811
entropy T*S EENTRO = -0.05049755
eigenvalues EBANDS = -2267.56601539
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4144.76630163 eV
energy without entropy = 4144.81679918 energy(sigma->0) = 4144.78313415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------