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 2023.05.14 00:06:15
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 0.914 0.383 0.085- 3 1.91 8 1.97 12 2.23 12 2.51 19 2.53
2 0.677 0.423 0.828- 20 0.74 14 1.47 11 1.90 15 2.02 6 2.63 6 3.22
3 0.611 0.216 0.139- 19 1.22 12 1.65 1 1.91
4 0.387 0.438 0.540- 5 1.97
5 0.566 0.683 0.613- 4 1.97 18 2.33 13 2.39
6 0.100 0.078 0.802- 9 1.11 14 1.52 15 1.82 11 2.38 2 2.63 2 3.22
7 0.801 0.744 0.436-
8 0.896 0.185 0.991- 1 1.97
9 0.257 0.909 0.815- 6 1.11
10 0.151 0.974 0.409-
11 0.414 0.251 0.893- 2 1.90 6 2.38
12 0.384 0.357 0.081- 16 1.41 3 1.65 1 2.23 1 2.51
13 0.248 0.654 0.714- 18 0.29 5 2.39
14 0.980 0.371 0.817- 15 1.07 2 1.47 6 1.52 20 1.57
15 0.015 0.418 0.761- 14 1.07 18 1.70 6 1.82 2 2.02
16 0.420 0.269 0.009- 12 1.41
17 0.676 0.709 0.208-
18 0.252 0.596 0.709- 13 0.29 15 1.70 5 2.33
19 0.647 0.962 0.135- 3 1.22 1 2.53
20 0.706 0.556 0.808- 2 0.74 14 1.57
21 0.578 0.494 0.953-
22 0.338 0.111 0.268-
-----------------------------------------------------------------------------
| |
| 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)
0.913538300 0.382923680 0.085350910
0.677007720 0.422977300 0.828299070
0.610564480 0.215686920 0.138757280
0.386656030 0.438262010 0.539592510
0.565980580 0.682530510 0.613300090
0.099765340 0.078036990 0.802413660
0.801235180 0.743853220 0.436069500
0.895571910 0.184611420 0.990921090
0.256885550 0.909498130 0.814766950
0.150939000 0.974048690 0.409294320
0.413987510 0.251289590 0.892951820
0.383964490 0.356671350 0.081041510
0.248379800 0.653751640 0.714402530
0.979947310 0.371117570 0.817156590
0.015255030 0.417565560 0.760950400
0.420499350 0.268732370 0.008533730
0.676232930 0.709255850 0.208416410
0.252479750 0.596087350 0.708683820
0.646945040 0.961996440 0.135460090
0.705981180 0.556311960 0.808400080
0.578467950 0.493805130 0.953184610
0.338300060 0.111278090 0.267693600
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)
0.91353830 0.38292368 0.08535091
0.67700772 0.42297730 0.82829907
0.61056448 0.21568692 0.13875728
0.38665603 0.43826201 0.53959251
0.56598058 0.68253051 0.61330009
0.09976534 0.07803699 0.80241366
0.80123518 0.74385322 0.43606950
0.89557191 0.18461142 0.99092109
0.25688555 0.90949813 0.81476695
0.15093900 0.97404869 0.40929432
0.41398751 0.25128959 0.89295182
0.38396449 0.35667135 0.08104151
0.24837980 0.65375164 0.71440253
0.97994731 0.37111757 0.81715659
0.01525503 0.41756556 0.76095040
0.42049935 0.26873237 0.00853373
0.67623293 0.70925585 0.20841641
0.25247975 0.59608735 0.70868382
0.64694504 0.96199644 0.13546009
0.70598118 0.55631196 0.80840008
0.57846795 0.49380513 0.95318461
0.33830006 0.11127809 0.26769360
position of ions in cartesian coordinates (Angst):
4.32767758 1.81401286 1.56813179
3.20716836 2.00375767 15.21814002
2.89240879 1.02176718 2.54935420
1.83169401 2.07616547 9.91380368
2.68120282 3.23333131 11.26801536
0.47261535 0.36968229 14.74255360
3.79566738 3.52383354 8.01180027
4.24256594 0.87455414 18.20595537
1.21693621 4.30853821 14.96951763
0.71503880 4.61433164 7.51986631
1.96117061 1.19042664 16.40598948
1.81894346 1.68964849 1.48895621
1.17664218 3.09699803 13.12554623
4.64227499 1.75808413 15.01342191
0.07226720 1.97812080 13.98075907
1.99201896 1.27305779 0.15678817
3.20349797 3.35993646 3.82918468
1.19606475 2.82382672 13.02047774
3.06475333 4.55723688 2.48877572
3.34442346 2.63539996 14.85254065
2.74035887 2.33928823 17.51263208
1.60261873 0.52715436 4.91827027
--------------------------------------------------------------------------------------------------------
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 53160. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3216. 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 931 (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 : 1284
total energy-change (2. order) : 0.3427969E+04 (-0.7551543E+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 = 3392.60408262
-Hartree energ DENC = -17987.17836261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 764.25891467
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.01890944
eigenvalues EBANDS = -261.95154653
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3427.96927599 eV
energy without entropy = 3427.98818543 energy(sigma->0) = 3427.97557914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) :-0.2013298E+04 (-0.1934983E+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 = 3392.60408262
-Hartree energ DENC = -17987.17836261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 764.25891467
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.00155396
eigenvalues EBANDS = -2275.26685286
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1414.67132514 eV
energy without entropy = 1414.67287910 energy(sigma->0) = 1414.67184313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1164
total energy-change (2. order) :-0.4450635E+03 (-0.4257616E+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 = 3392.60408262
-Hartree energ DENC = -17987.17836261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 764.25891467
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.00822941
eigenvalues EBANDS = -2720.34010667
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 969.60785470 eV
energy without entropy = 969.59962529 energy(sigma->0) = 969.60511156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1260
total energy-change (2. order) :-0.4003471E+02 (-0.3907447E+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 = 3392.60408262
-Hartree energ DENC = -17987.17836261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 764.25891467
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.04378210
eigenvalues EBANDS = -2760.32280921
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 929.57314065 eV
energy without entropy = 929.61692275 energy(sigma->0) = 929.58773468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) :-0.1272369E+01 (-0.1265810E+01)
number of electron 170.0000019 magnetization
augmentation part 56.3979708 magnetization
Broyden mixing:
rms(total) = 0.75783E+02 rms(broyden)= 0.75781E+02
rms(prec ) = 0.75843E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 3392.60408262
-Hartree energ DENC = -17987.17836261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 764.25891467
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.04387432
eigenvalues EBANDS = -2761.59508560
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 928.30077204 eV
energy without entropy = 928.34464636 energy(sigma->0) = 928.31539682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1794
total energy-change (2. order) : 0.9734133E+01 (-0.3254759E+02)
number of electron 170.0000085 magnetization
augmentation part 51.0870745 magnetization
Broyden mixing:
rms(total) = 0.48583E+02 rms(broyden)= 0.48583E+02
rms(prec ) = 0.49024E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.6112
2.6112
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 3392.60408262
-Hartree energ DENC = -18168.86399032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 784.56422586
PAW double counting = 345636.63186207 -345937.18853921
entropy T*S EENTRO = -0.02096422
eigenvalues EBANDS = -2538.53226914
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 938.03490475 eV
energy without entropy = 938.05586897 energy(sigma->0) = 938.04189282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2028
total energy-change (2. order) :-0.2013239E+04 (-0.1867251E+04)
number of electron 169.9999832 magnetization
augmentation part 40.0257176 magnetization
Broyden mixing:
rms(total) = 0.72715E+02 rms(broyden)= 0.72713E+02
rms(prec ) = 0.80189E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0080
1.3650 0.6511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 3392.60408262
-Hartree energ DENC = -19502.72068622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 765.97015060
PAW double counting = 2010717.63644340 -2011167.80155488
entropy T*S EENTRO = -0.01108705
eigenvalues EBANDS = -3049.72177328
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1075.20392772 eV
energy without entropy = -1075.19284067 energy(sigma->0) = -1075.20023203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.2238480E+04 (-0.1457833E+04)
number of electron 169.9999947 magnetization
augmentation part 55.9265955 magnetization
Broyden mixing:
rms(total) = 0.90422E+01 rms(broyden)= 0.90383E+01
rms(prec ) = 0.98648E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8278
1.6891 0.3971 0.3971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 3392.60408262
-Hartree energ DENC = -17515.38051523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 752.10780374
PAW double counting = 1144081.36129678 -1144460.46827378
entropy T*S EENTRO = 0.01692032
eigenvalues EBANDS = -2855.80579410
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1163.27601745 eV
energy without entropy = 1163.25909713 energy(sigma->0) = 1163.27037734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1278
total energy-change (2. order) :-0.2163062E+03 (-0.3225312E+03)
number of electron 170.0000013 magnetization
augmentation part 56.9103037 magnetization
Broyden mixing:
rms(total) = 0.99563E+01 rms(broyden)= 0.99545E+01
rms(prec ) = 0.10448E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9102
2.1825 0.5206 0.5206 0.4171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 3392.60408262
-Hartree energ DENC = -17703.24866145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 758.05274663
PAW double counting = 1209040.82981472 -1209438.83956472
entropy T*S EENTRO = 0.01755749
eigenvalues EBANDS = -2871.28663564
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 946.96983675 eV
energy without entropy = 946.95227926 energy(sigma->0) = 946.96398425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1224
total energy-change (2. order) : 0.1872307E+02 (-0.3053734E+02)
number of electron 169.9999973 magnetization
augmentation part 54.9305337 magnetization
Broyden mixing:
rms(total) = 0.57283E+01 rms(broyden)= 0.57262E+01
rms(prec ) = 0.65019E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8417
2.3030 0.5716 0.5716 0.3812 0.3812
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 3392.60408262
-Hartree energ DENC = -17942.98190336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 768.14148404
PAW double counting = 1468746.91062420 -1469151.95630613
entropy T*S EENTRO = 0.00193264
eigenvalues EBANDS = -2615.86750744
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 965.69290367 eV
energy without entropy = 965.69097103 energy(sigma->0) = 965.69225946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1272
total energy-change (2. order) : 0.1329661E+02 (-0.4986794E+01)
number of electron 170.0000009 magnetization
augmentation part 54.6710413 magnetization
Broyden mixing:
rms(total) = 0.35331E+01 rms(broyden)= 0.35314E+01
rms(prec ) = 0.46191E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7895
2.2757 0.6429 0.6429 0.3681 0.4039 0.4039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 3392.60408262
-Hartree energ DENC = -17980.43841027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 770.79285452
PAW double counting = 1552693.86903833 -1553100.36626257
entropy T*S EENTRO = -0.00752878
eigenvalues EBANDS = -2566.30475954
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 978.98951139 eV
energy without entropy = 978.99704017 energy(sigma->0) = 978.99202098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1500
total energy-change (2. order) : 0.1379257E+02 (-0.4727213E+01)
number of electron 169.9999950 magnetization
augmentation part 53.4807915 magnetization
Broyden mixing:
rms(total) = 0.31848E+01 rms(broyden)= 0.31826E+01
rms(prec ) = 0.41747E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7534
2.1780 0.7516 0.7516 0.4888 0.4888 0.4204 0.1943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 3392.60408262
-Hartree energ DENC = -18030.71955027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 773.71431132
PAW double counting = 1576832.40889362 -1577234.32549341
entropy T*S EENTRO = 0.00392494
eigenvalues EBANDS = -2509.74458145
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 992.78208447 eV
energy without entropy = 992.77815953 energy(sigma->0) = 992.78077616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) : 0.1017688E+02 (-0.6718075E+00)
number of electron 169.9999973 magnetization
augmentation part 53.6118644 magnetization
Broyden mixing:
rms(total) = 0.27094E+01 rms(broyden)= 0.27090E+01
rms(prec ) = 0.35209E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7689
2.0500 0.9770 0.9770 0.5524 0.5524 0.4116 0.4116 0.2193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 3392.60408262
-Hartree energ DENC = -18035.68074211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 774.66910913
PAW double counting = 1546750.02822886 -1547148.74657692
entropy T*S EENTRO = -0.02064074
eigenvalues EBANDS = -2498.73499045
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1002.95896747 eV
energy without entropy = 1002.97960821 energy(sigma->0) = 1002.96584772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1272
total energy-change (2. order) : 0.9330880E+01 (-0.1478381E+01)
number of electron 169.9999997 magnetization
augmentation part 52.5626141 magnetization
Broyden mixing:
rms(total) = 0.13674E+01 rms(broyden)= 0.13594E+01
rms(prec ) = 0.16794E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7246
1.9640 1.0289 1.0289 0.5582 0.5582 0.4427 0.4427 0.2969 0.2009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 3392.60408262
-Hartree energ DENC = -18082.60549375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 777.51424242
PAW double counting = 1514959.79265719 -1515354.48180985
entropy T*S EENTRO = -0.04798022
eigenvalues EBANDS = -2449.32634811
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1012.28984740 eV
energy without entropy = 1012.33782762 energy(sigma->0) = 1012.30584080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.1293521E+01 (-0.2191329E+00)
number of electron 170.0000008 magnetization
augmentation part 52.4530859 magnetization
Broyden mixing:
rms(total) = 0.11067E+01 rms(broyden)= 0.11058E+01
rms(prec ) = 0.12584E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7023
1.9388 1.0451 1.0451 0.5291 0.5291 0.4210 0.4210 0.4644 0.4161 0.2136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 3392.60408262
-Hartree energ DENC = -18074.02720854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 777.60602674
PAW double counting = 1495533.18580132 -1495927.92436833
entropy T*S EENTRO = -0.03064352
eigenvalues EBANDS = -2456.67081894
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1013.58336845 eV
energy without entropy = 1013.61401198 energy(sigma->0) = 1013.59358296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1524
total energy-change (2. order) :-0.2144272E+00 (-0.1256328E+00)
number of electron 170.0000010 magnetization
augmentation part 52.4478932 magnetization
Broyden mixing:
rms(total) = 0.17512E+01 rms(broyden)= 0.17501E+01
rms(prec ) = 0.19377E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6946
1.9371 1.0576 1.0576 0.5716 0.5716 0.5800 0.5800 0.4889 0.4318 0.2116
0.1532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 3392.60408262
-Hartree energ DENC = -18069.49172532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 777.42409290
PAW double counting = 1486212.16453490 -1486607.13835634
entropy T*S EENTRO = -0.03423044
eigenvalues EBANDS = -2460.99995420
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1013.36894121 eV
energy without entropy = 1013.40317165 energy(sigma->0) = 1013.38035136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1548
total energy-change (2. order) : 0.4640342E+00 (-0.5795769E+00)
number of electron 170.0000004 magnetization
augmentation part 52.7728724 magnetization
Broyden mixing:
rms(total) = 0.15846E+01 rms(broyden)= 0.15832E+01
rms(prec ) = 0.17909E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7126
2.1672 1.1642 1.1642 0.7464 0.7464 0.5394 0.5394 0.4369 0.4369 0.2599
0.1981 0.1518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 3392.60408262
-Hartree energ DENC = -18068.27373363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 777.10430321
PAW double counting = 1482583.41172716 -1482979.04755457
entropy T*S EENTRO = -0.00731798
eigenvalues EBANDS = -2460.79902851
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1013.83297540 eV
energy without entropy = 1013.84029338 energy(sigma->0) = 1013.83541473
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1308
total energy-change (2. order) :-0.3127049E+00 (-0.3552712E+00)
number of electron 169.9999999 magnetization
augmentation part 53.0501218 magnetization
Broyden mixing:
rms(total) = 0.13762E+01 rms(broyden)= 0.13751E+01
rms(prec ) = 0.16374E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7417
2.4270 1.1784 1.1784 0.9995 0.9995 0.5343 0.5343 0.3753 0.3753 0.3628
0.3175 0.2033 0.1563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 3392.60408262
-Hartree energ DENC = -18066.68453668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 776.81847736
PAW double counting = 1508972.33300049 -1509370.28160447
entropy T*S EENTRO = -0.05392702
eigenvalues EBANDS = -2460.05571893
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1013.52027046 eV
energy without entropy = 1013.57419748 energy(sigma->0) = 1013.53824613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1476
total energy-change (2. order) : 0.1246083E+01 (-0.3018849E+00)
number of electron 170.0000021 magnetization
augmentation part 52.6535433 magnetization
Broyden mixing:
rms(total) = 0.68337E+00 rms(broyden)= 0.67957E+00
rms(prec ) = 0.71975E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7420
2.5547 1.2216 1.2216 0.9849 0.9849 0.5375 0.5375 0.5573 0.4218 0.3823
0.3823 0.2444 0.2040 0.1531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 3392.60408262
-Hartree energ DENC = -18082.16018368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 777.86247017
PAW double counting = 1523777.11179592 -1524174.17007765
entropy T*S EENTRO = -0.02469009
eigenvalues EBANDS = -2445.29754085
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1014.76635353 eV
energy without entropy = 1014.79104363 energy(sigma->0) = 1014.77458356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1224
total energy-change (2. order) : 0.5003618E-02 (-0.6507388E-01)
number of electron 170.0000024 magnetization
augmentation part 52.4979178 magnetization
Broyden mixing:
rms(total) = 0.51419E+00 rms(broyden)= 0.51312E+00
rms(prec ) = 0.61933E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7233
2.4027 1.4640 1.0048 1.0048 0.7601 0.7601 0.5069 0.5069 0.5597 0.4230
0.4230 0.4204 0.2557 0.2029 0.1540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 3392.60408262
-Hartree energ DENC = -18089.62653236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 778.33238028
PAW double counting = 1526535.22875890 -1526931.67541262
entropy T*S EENTRO = -0.01153907
eigenvalues EBANDS = -2438.92087770
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1014.77135715 eV
energy without entropy = 1014.78289622 energy(sigma->0) = 1014.77520351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1368
total energy-change (2. order) : 0.5448823E-01 (-0.4435933E-01)
number of electron 170.0000015 magnetization
augmentation part 52.6180103 magnetization
Broyden mixing:
rms(total) = 0.47575E+00 rms(broyden)= 0.47509E+00
rms(prec ) = 0.53003E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7519
2.1011 2.1011 1.0335 1.0335 0.9297 0.9297 0.7252 0.5322 0.5322 0.3738
0.3738 0.4154 0.3573 0.2361 0.2018 0.1540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 3392.60408262
-Hartree energ DENC = -18093.00402078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 778.26793267
PAW double counting = 1524008.88005566 -1524405.07673069
entropy T*S EENTRO = -0.02670625
eigenvalues EBANDS = -2435.65926494
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1014.82584538 eV
energy without entropy = 1014.85255163 energy(sigma->0) = 1014.83474746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1296
total energy-change (2. order) : 0.3379642E-01 (-0.2154911E-01)
number of electron 170.0000019 magnetization
augmentation part 52.5391981 magnetization
Broyden mixing:
rms(total) = 0.29224E+00 rms(broyden)= 0.29149E+00
rms(prec ) = 0.33795E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7554
2.1207 2.1207 1.0299 1.0299 1.0347 1.0347 0.8062 0.5361 0.5361 0.4805
0.4484 0.3727 0.3727 0.3261 0.2359 0.2017 0.1540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 3392.60408262
-Hartree energ DENC = -18099.52773431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 778.51417643
PAW double counting = 1524804.75170768 -1525200.38089143
entropy T*S EENTRO = -0.02802551
eigenvalues EBANDS = -2429.91417078
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1014.85964180 eV
energy without entropy = 1014.88766732 energy(sigma->0) = 1014.86898364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1344
total energy-change (2. order) : 0.1010112E-01 (-0.9374355E-02)
number of electron 170.0000014 magnetization
augmentation part 52.5973047 magnetization
Broyden mixing:
rms(total) = 0.16391E+00 rms(broyden)= 0.16332E+00
rms(prec ) = 0.19464E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7833
2.2009 2.2009 1.5437 1.0183 1.0183 0.9520 0.9520 0.5315 0.5315 0.5395
0.5395 0.3862 0.3862 0.4144 0.2985 0.2305 0.2014 0.1540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 3392.60408262
-Hartree energ DENC = -18103.09069686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 778.56640243
PAW double counting = 1527284.09114712 -1527679.82576607
entropy T*S EENTRO = -0.03484978
eigenvalues EBANDS = -2426.28107363
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1014.86974292 eV
energy without entropy = 1014.90459271 energy(sigma->0) = 1014.88135952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1560
total energy-change (2. order) :-0.6472877E-02 (-0.3978185E-02)
number of electron 170.0000011 magnetization
augmentation part 52.6130101 magnetization
Broyden mixing:
rms(total) = 0.21240E+00 rms(broyden)= 0.21212E+00
rms(prec ) = 0.28345E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7973
2.3619 2.3619 1.3525 1.0226 1.0226 1.0530 1.0530 0.7166 0.7166 0.5298
0.5298 0.3770 0.3770 0.3966 0.3900 0.3007 0.2319 0.2015 0.1540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 3392.60408262
-Hartree energ DENC = -18108.49764843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 778.70652947
PAW double counting = 1528352.78841540 -1528748.26987788
entropy T*S EENTRO = -0.03934501
eigenvalues EBANDS = -2421.26938322
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1014.86327005 eV
energy without entropy = 1014.90261506 energy(sigma->0) = 1014.87638505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1368
total energy-change (2. order) : 0.1573519E-01 (-0.2297978E-02)
number of electron 170.0000013 magnetization
augmentation part 52.6026877 magnetization
Broyden mixing:
rms(total) = 0.12084E+00 rms(broyden)= 0.12063E+00
rms(prec ) = 0.14937E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8385
2.6477 2.6477 1.4143 1.0243 1.0243 1.1733 1.1733 0.8089 0.8089 0.5314
0.5314 0.3796 0.3796 0.4573 0.4573 0.4172 0.3066 0.2319 0.2015 0.1540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 3392.60408262
-Hartree energ DENC = -18110.99491122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 778.79690026
PAW double counting = 1528065.12231812 -1528460.58017130
entropy T*S EENTRO = -0.04336964
eigenvalues EBANDS = -2418.86634070
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1014.87900524 eV
energy without entropy = 1014.92237488 energy(sigma->0) = 1014.89346178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) : 0.4323747E-03 (-0.1772650E-02)
number of electron 170.0000015 magnetization
augmentation part 52.5830539 magnetization
Broyden mixing:
rms(total) = 0.47582E-01 rms(broyden)= 0.46883E-01
rms(prec ) = 0.57067E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8559
2.6862 2.6862 1.5060 1.2452 1.2452 1.0223 1.0223 0.8235 0.8235 0.7592
0.5312 0.5312 0.5827 0.3788 0.3788 0.4394 0.4205 0.3040 0.2318 0.2015
0.1540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 3392.60408262
-Hartree energ DENC = -18112.64442172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 778.86360394
PAW double counting = 1525789.98802966 -1526185.43036132
entropy T*S EENTRO = -0.04589437
eigenvalues EBANDS = -2417.29609829
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1014.87943761 eV
energy without entropy = 1014.92533199 energy(sigma->0) = 1014.89473574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1404
total energy-change (2. order) :-0.1271750E-02 (-0.6403448E-03)
number of electron 170.0000016 magnetization
augmentation part 52.5691334 magnetization
Broyden mixing:
rms(total) = 0.51345E-01 rms(broyden)= 0.51113E-01
rms(prec ) = 0.66534E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8944
2.6122 2.6122 2.0274 1.4050 1.4050 1.0188 1.0188 0.9544 0.9544 0.7846
0.7846 0.5313 0.5313 0.3791 0.3791 0.4867 0.4776 0.4230 0.3047 0.2318
0.2015 0.1540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 3392.60408262
-Hartree energ DENC = -18112.72613480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 778.89284194
PAW double counting = 1526152.74482959 -1526548.17150890
entropy T*S EENTRO = -0.04220446
eigenvalues EBANDS = -2417.26423722
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1014.87816586 eV
energy without entropy = 1014.92037032 energy(sigma->0) = 1014.89223401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1380
total energy-change (2. order) : 0.4837848E-03 (-0.8075282E-03)
number of electron 170.0000014 magnetization
augmentation part 52.5838353 magnetization
Broyden mixing:
rms(total) = 0.35011E-01 rms(broyden)= 0.34590E-01
rms(prec ) = 0.44811E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9018
2.7158 2.7158 2.1870 1.3864 1.3864 1.0198 1.0198 0.9276 0.9276 0.8569
0.8569 0.5313 0.5313 0.6388 0.3791 0.3791 0.5041 0.4641 0.4224 0.3048
0.2318 0.2015 0.1540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 3392.60408262
-Hartree energ DENC = -18112.71584495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 778.87687011
PAW double counting = 1527093.12187370 -1527488.59141760
entropy T*S EENTRO = -0.04390663
eigenvalues EBANDS = -2417.21350470
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1014.87864965 eV
energy without entropy = 1014.92255627 energy(sigma->0) = 1014.89328519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1164
total energy-change (2. order) :-0.6155367E-04 (-0.9997801E-04)
number of electron 170.0000015 magnetization
augmentation part 52.5864002 magnetization
Broyden mixing:
rms(total) = 0.22872E-01 rms(broyden)= 0.22829E-01
rms(prec ) = 0.30284E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9033
2.6584 2.6584 2.2243 1.3301 1.3301 1.0205 1.0205 1.1268 1.1268 0.9406
0.9406 0.5313 0.5313 0.6737 0.3791 0.3791 0.5498 0.4712 0.4712 0.4226
0.3047 0.2318 0.2015 0.1540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 3392.60408262
-Hartree energ DENC = -18112.69966322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 778.87511153
PAW double counting = 1526702.63348349 -1527098.10279718
entropy T*S EENTRO = -0.04221026
eigenvalues EBANDS = -2417.22991597
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1014.87858809 eV
energy without entropy = 1014.92079836 energy(sigma->0) = 1014.89265818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------