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 23:42:44
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 0.349 0.835 0.288- 22 1.70 20 1.72 5 2.11 18 2.26 4 2.51 4 2.56
2 0.732 0.879 0.864- 8 0.85 21 1.79 19 2.52
3 0.828 0.475 0.611- 6 1.84 15 2.25 6 3.04
4 0.171 0.341 0.270- 20 1.59 16 1.87 17 2.07 18 2.25 12 2.26 11 2.45 1 2.51 1 2.56
5 2.91
5 0.482 0.631 0.385- 1 2.11 16 2.48 20 2.52 13 2.56 14 2.56 4 2.91
6 0.459 0.592 0.621- 3 1.84 3 3.04
7 0.416 0.603 0.959-
8 0.582 0.977 0.866- 2 0.85
9 0.451 0.923 0.113- 18 1.51
10 0.442 0.252 0.026-
11 0.076 0.292 0.140- 17 0.79 12 1.64 4 2.45
12 0.019 0.604 0.175- 11 1.64 4 2.26
13 0.127 0.978 0.439- 5 2.56
14 0.630 0.032 0.470- 5 2.56
15 0.765 0.038 0.567- 3 2.25
16 0.950 0.440 0.351- 4 1.87 5 2.48
17 0.186 0.205 0.163- 11 0.79 18 1.01 4 2.07
18 0.330 0.061 0.180- 17 1.01 9 1.51 4 2.25 1 2.26
19 0.806 0.919 0.728- 2 2.52
20 0.411 0.180 0.314- 22 1.21 4 1.59 1 1.72 5 2.52
21 0.878 0.646 0.930- 2 1.79
22 0.616 0.031 0.325- 20 1.21 1 1.70
-----------------------------------------------------------------------------
| |
| 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)
0.349479530 0.835074250 0.288489490
0.732132550 0.879086900 0.863732320
0.828436530 0.475091280 0.611452180
0.170617880 0.341137140 0.270150780
0.481557810 0.631203260 0.384811320
0.458929940 0.592178150 0.620574130
0.416035540 0.602533870 0.958765910
0.582380680 0.976823520 0.866482420
0.451499870 0.922686190 0.113451720
0.441822740 0.251623600 0.025703300
0.076398490 0.291825380 0.139850820
0.018540450 0.604131570 0.175098750
0.126589000 0.977866480 0.439413920
0.630422010 0.031733030 0.470297480
0.764646780 0.037524240 0.567279190
0.950050730 0.439695380 0.350540850
0.185535980 0.204668050 0.163447840
0.329584710 0.060843260 0.180270710
0.806186330 0.919188300 0.728447480
0.411321390 0.179822140 0.314139860
0.877893700 0.646028610 0.930444760
0.616017000 0.030964280 0.324620760
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)
0.34947953 0.83507425 0.28848949
0.73213255 0.87908690 0.86373232
0.82843653 0.47509128 0.61145218
0.17061788 0.34113714 0.27015078
0.48155781 0.63120326 0.38481132
0.45892994 0.59217815 0.62057413
0.41603554 0.60253387 0.95876591
0.58238068 0.97682352 0.86648242
0.45149987 0.92268619 0.11345172
0.44182274 0.25162360 0.02570330
0.07639849 0.29182538 0.13985082
0.01854045 0.60413157 0.17509875
0.12658900 0.97786648 0.43941392
0.63042201 0.03173303 0.47029748
0.76464678 0.03752424 0.56727919
0.95005073 0.43969538 0.35054085
0.18553598 0.20466805 0.16344784
0.32958471 0.06084326 0.18027071
0.80618633 0.91918830 0.72844748
0.41132139 0.17982214 0.31413986
0.87789370 0.64602861 0.93044476
0.61601700 0.03096428 0.32462076
position of ions in cartesian coordinates (Angst):
1.65557889 3.95597219 5.30034816
3.46830957 4.16447200 15.86914662
3.92452752 2.25063567 11.23406415
0.80826296 1.61605874 4.96341544
2.28126937 2.99018027 7.07004603
2.17407504 2.80530778 11.40165955
1.97087268 2.85436563 17.61517596
2.75889452 4.62747676 15.91967355
2.13887679 4.37101361 2.08442122
2.09303361 1.19200893 0.47224056
0.36192027 1.38245562 2.56944555
0.08783112 2.86193436 3.21704731
0.59968627 4.63241754 8.07324649
2.98647928 0.15032793 8.64066273
3.62233825 0.17776246 10.42248441
4.50064682 2.08295573 6.44040291
0.87893403 0.96956781 3.00298794
1.56133176 0.28823095 3.31207049
3.81912232 4.35444316 13.38359072
1.94854048 0.85186603 5.77161625
4.15881949 3.06041195 17.09483827
2.91823885 0.14668615 5.96417931
--------------------------------------------------------------------------------------------------------
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 53157. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3213. 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 1349
Maximum index for augmentation-charges 929 (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 : 1194
total energy-change (2. order) : 0.2478566E+04 (-0.7103578E+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 = -3049.86245305
-Hartree energ DENC = -12876.74688375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 745.43999247
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.02478852
eigenvalues EBANDS = 139.50457726
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2478.56554171 eV
energy without entropy = 2478.59033023 energy(sigma->0) = 2478.57380455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.1952742E+04 (-0.1879403E+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 = -3049.86245305
-Hartree energ DENC = -12876.74688375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 745.43999247
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.00812211
eigenvalues EBANDS = -1813.27059234
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 525.82328273 eV
energy without entropy = 525.81516062 energy(sigma->0) = 525.82057536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1182
total energy-change (2. order) :-0.4267398E+03 (-0.4074204E+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 = -3049.86245305
-Hartree energ DENC = -12876.74688375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 745.43999247
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.00310623
eigenvalues EBANDS = -2239.99918308
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 99.08346365 eV
energy without entropy = 99.08656989 energy(sigma->0) = 99.08449907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1164
total energy-change (2. order) :-0.3759857E+02 (-0.3634478E+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 = -3049.86245305
-Hartree energ DENC = -12876.74688375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 745.43999247
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.00521009
eigenvalues EBANDS = -2277.60607074
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 61.48489231 eV
energy without entropy = 61.47968223 energy(sigma->0) = 61.48315562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1344
total energy-change (2. order) :-0.1818554E+01 (-0.1805809E+01)
number of electron 170.0000385 magnetization
augmentation part 54.7541418 magnetization
Broyden mixing:
rms(total) = 0.46088E+02 rms(broyden)= 0.46087E+02
rms(prec ) = 0.46134E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -3049.86245305
-Hartree energ DENC = -12876.74688375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 745.43999247
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.00675056
eigenvalues EBANDS = -2279.42616569
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 59.66633783 eV
energy without entropy = 59.65958727 energy(sigma->0) = 59.66408764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1518
total energy-change (2. order) : 0.1796048E+02 (-0.1622034E+02)
number of electron 170.0000230 magnetization
augmentation part 50.6056679 magnetization
Broyden mixing:
rms(total) = 0.23414E+02 rms(broyden)= 0.23413E+02
rms(prec ) = 0.23608E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9100
1.9100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -3049.86245305
-Hartree energ DENC = -12966.65218765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 758.68990400
PAW double counting = 133141.93632737 -133409.88587367
entropy T*S EENTRO = 0.01735327
eigenvalues EBANDS = -2165.45674815
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 77.62681922 eV
energy without entropy = 77.60946596 energy(sigma->0) = 77.62103480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.2440245E+03 (-0.1115754E+03)
number of electron 170.0000402 magnetization
augmentation part 52.0031374 magnetization
Broyden mixing:
rms(total) = 0.10845E+02 rms(broyden)= 0.10840E+02
rms(prec ) = 0.13773E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3621
2.1958 0.5284
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -3049.86245305
-Hartree energ DENC = -13240.23959451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 746.28096360
PAW double counting = 428035.69269926 -428383.38926943
entropy T*S EENTRO = -0.00564142
eigenvalues EBANDS = -2043.71492124
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -166.39771969 eV
energy without entropy = -166.39207827 energy(sigma->0) = -166.39583922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1716
total energy-change (2. order) : 0.1249994E+03 (-0.9337624E+02)
number of electron 170.0000363 magnetization
augmentation part 54.5505031 magnetization
Broyden mixing:
rms(total) = 0.15815E+02 rms(broyden)= 0.15813E+02
rms(prec ) = 0.16596E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8917
1.7219 0.4765 0.4765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -3049.86245305
-Hartree energ DENC = -12880.04407267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 744.90854069
PAW double counting = 516704.57556481 -517056.86011335
entropy T*S EENTRO = -0.04414772
eigenvalues EBANDS = -2272.91216455
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -41.39834874 eV
energy without entropy = -41.35420102 energy(sigma->0) = -41.38363283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1572
total energy-change (2. order) : 0.9375625E+02 (-0.2800984E+02)
number of electron 170.0000366 magnetization
augmentation part 53.6607074 magnetization
Broyden mixing:
rms(total) = 0.53554E+01 rms(broyden)= 0.53531E+01
rms(prec ) = 0.62214E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7241
1.7527 0.4572 0.4572 0.2294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -3049.86245305
-Hartree energ DENC = -12938.11753760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 749.82223428
PAW double counting = 413428.32778817 -413761.51373420
entropy T*S EENTRO = -0.01270993
eigenvalues EBANDS = -2145.12617896
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 52.35790581 eV
energy without entropy = 52.37061574 energy(sigma->0) = 52.36214245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1296
total energy-change (2. order) : 0.1941307E+02 (-0.1166193E+02)
number of electron 170.0000379 magnetization
augmentation part 53.9069114 magnetization
Broyden mixing:
rms(total) = 0.32989E+01 rms(broyden)= 0.32953E+01
rms(prec ) = 0.39979E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6977
1.8701 0.5574 0.5574 0.2579 0.2456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -3049.86245305
-Hartree energ DENC = -12960.88644785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 750.74543038
PAW double counting = 410278.06202525 -410609.36883593
entropy T*S EENTRO = 0.00158117
eigenvalues EBANDS = -2105.76082160
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 71.77097547 eV
energy without entropy = 71.76939430 energy(sigma->0) = 71.77044842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1572
total energy-change (2. order) : 0.1560342E+02 (-0.3345439E+01)
number of electron 170.0000348 magnetization
augmentation part 52.4877339 magnetization
Broyden mixing:
rms(total) = 0.29641E+01 rms(broyden)= 0.29626E+01
rms(prec ) = 0.36107E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6702
1.9504 0.6248 0.6248 0.3386 0.3386 0.1438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -3049.86245305
-Hartree energ DENC = -12965.47931769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 753.22297227
PAW double counting = 429886.24112597 -430214.26934529
entropy T*S EENTRO = -0.02815542
eigenvalues EBANDS = -2091.29092841
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 87.37439548 eV
energy without entropy = 87.40255090 energy(sigma->0) = 87.38378062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) : 0.8894928E+01 (-0.1006346E+01)
number of electron 170.0000339 magnetization
augmentation part 52.6188353 magnetization
Broyden mixing:
rms(total) = 0.22669E+01 rms(broyden)= 0.22650E+01
rms(prec ) = 0.26506E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6645
1.9735 0.6466 0.6466 0.4351 0.4351 0.3644 0.1504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -3049.86245305
-Hartree energ DENC = -12962.73363927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 753.90061882
PAW double counting = 443421.08743115 -443748.64404866
entropy T*S EENTRO = -0.01301925
eigenvalues EBANDS = -2086.30606316
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 96.26932368 eV
energy without entropy = 96.28234292 energy(sigma->0) = 96.27366343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1368
total energy-change (2. order) : 0.1632050E+01 (-0.1159809E+01)
number of electron 170.0000311 magnetization
augmentation part 51.6477921 magnetization
Broyden mixing:
rms(total) = 0.30672E+01 rms(broyden)= 0.30640E+01
rms(prec ) = 0.36435E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6408
2.0342 0.7088 0.7088 0.4742 0.4742 0.3622 0.2267 0.1372
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -3049.86245305
-Hartree energ DENC = -12947.38781153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 754.42908223
PAW double counting = 448579.37290422 -448905.17053106
entropy T*S EENTRO = 0.06728040
eigenvalues EBANDS = -2102.38759441
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 97.90137390 eV
energy without entropy = 97.83409351 energy(sigma->0) = 97.87894710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1296
total energy-change (2. order) : 0.2171211E+01 (-0.1913081E+00)
number of electron 170.0000290 magnetization
augmentation part 51.7709228 magnetization
Broyden mixing:
rms(total) = 0.15255E+01 rms(broyden)= 0.15242E+01
rms(prec ) = 0.21389E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6221
1.8972 0.7956 0.7956 0.5019 0.5019 0.3430 0.3099 0.3099 0.1436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -3049.86245305
-Hartree energ DENC = -12936.03949729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 754.17719002
PAW double counting = 459272.59632505 -459599.04671026
entropy T*S EENTRO = -0.00816172
eigenvalues EBANDS = -2110.58460485
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 100.07258500 eV
energy without entropy = 100.08074673 energy(sigma->0) = 100.07530558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1488
total energy-change (2. order) :-0.7073281E+00 (-0.6933402E+00)
number of electron 170.0000302 magnetization
augmentation part 51.9040945 magnetization
Broyden mixing:
rms(total) = 0.31755E+01 rms(broyden)= 0.31748E+01
rms(prec ) = 0.34196E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6182
1.9742 0.9052 0.9052 0.5204 0.5204 0.3776 0.3319 0.3319 0.1752 0.1399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -3049.86245305
-Hartree energ DENC = -12937.60536116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 753.66074838
PAW double counting = 450747.18101699 -451073.31641780
entropy T*S EENTRO = -0.02972146
eigenvalues EBANDS = -2109.50305215
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 99.36525685 eV
energy without entropy = 99.39497831 energy(sigma->0) = 99.37516401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1164
total energy-change (2. order) : 0.9703653E+00 (-0.4116370E-01)
number of electron 170.0000303 magnetization
augmentation part 51.9440105 magnetization
Broyden mixing:
rms(total) = 0.28614E+01 rms(broyden)= 0.28612E+01
rms(prec ) = 0.30900E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7341
2.5013 1.1575 1.1575 0.6963 0.6963 0.3796 0.3796 0.3725 0.3725 0.2193
0.1423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -3049.86245305
-Hartree energ DENC = -12930.13163901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 753.42933274
PAW double counting = 462190.99513885 -462517.78951477
entropy T*S EENTRO = -0.04488839
eigenvalues EBANDS = -2115.10085127
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 100.33562219 eV
energy without entropy = 100.38051058 energy(sigma->0) = 100.35058499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) : 0.1023163E+01 (-0.3778046E+00)
number of electron 170.0000259 magnetization
augmentation part 51.8966177 magnetization
Broyden mixing:
rms(total) = 0.14632E+01 rms(broyden)= 0.14579E+01
rms(prec ) = 0.19412E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6847
2.4883 1.1571 1.1571 0.7145 0.7145 0.3720 0.3720 0.3852 0.3852 0.2232
0.1422 0.1046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -3049.86245305
-Hartree energ DENC = -12921.30679740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 753.28222235
PAW double counting = 509451.55175965 -509780.09029882
entropy T*S EENTRO = -0.01417170
eigenvalues EBANDS = -2121.04197310
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 101.35878502 eV
energy without entropy = 101.37295673 energy(sigma->0) = 101.36350892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1302
total energy-change (2. order) : 0.6403070E+00 (-0.2622269E+00)
number of electron 170.0000273 magnetization
augmentation part 51.8882335 magnetization
Broyden mixing:
rms(total) = 0.55192E+00 rms(broyden)= 0.54594E+00
rms(prec ) = 0.63945E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6727
2.6304 1.1555 1.1555 0.7532 0.7532 0.3616 0.3616 0.3918 0.3918 0.3151
0.2146 0.1423 0.1185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -3049.86245305
-Hartree energ DENC = -12920.18506516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 753.42441016
PAW double counting = 508352.73408574 -508681.05860617
entropy T*S EENTRO = -0.01771190
eigenvalues EBANDS = -2121.87606469
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 101.99909203 eV
energy without entropy = 102.01680393 energy(sigma->0) = 102.00499600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1464
total energy-change (2. order) : 0.3778400E-01 (-0.2690484E-01)
number of electron 170.0000273 magnetization
augmentation part 51.9007218 magnetization
Broyden mixing:
rms(total) = 0.46668E+00 rms(broyden)= 0.46643E+00
rms(prec ) = 0.59405E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6811
2.5810 1.1962 1.1962 0.7165 0.7165 0.5912 0.5912 0.3644 0.3644 0.3710
0.3710 0.2189 0.1422 0.1142
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -3049.86245305
-Hartree energ DENC = -12918.85657396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 753.37417310
PAW double counting = 513484.27777335 -513812.82104667
entropy T*S EENTRO = -0.03219969
eigenvalues EBANDS = -2122.88329416
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 102.03687603 eV
energy without entropy = 102.06907572 energy(sigma->0) = 102.04760926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1512
total energy-change (2. order) : 0.4296562E-02 (-0.3185750E-01)
number of electron 170.0000285 magnetization
augmentation part 51.9163764 magnetization
Broyden mixing:
rms(total) = 0.43754E+00 rms(broyden)= 0.43679E+00
rms(prec ) = 0.47215E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7084
2.9312 1.1446 1.1446 0.9055 0.9055 0.6885 0.6885 0.3680 0.3680 0.3403
0.3403 0.3267 0.2172 0.1422 0.1141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -3049.86245305
-Hartree energ DENC = -12921.01115895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 753.34399526
PAW double counting = 513447.45257276 -513776.03131277
entropy T*S EENTRO = -0.04695973
eigenvalues EBANDS = -2120.64400802
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 102.04117259 eV
energy without entropy = 102.08813232 energy(sigma->0) = 102.05682584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) : 0.1832285E-01 (-0.2965689E-01)
number of electron 170.0000283 magnetization
augmentation part 51.8834341 magnetization
Broyden mixing:
rms(total) = 0.42360E+00 rms(broyden)= 0.42320E+00
rms(prec ) = 0.52252E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7028
2.9169 1.0869 1.0869 1.0332 1.0332 0.7339 0.7339 0.3677 0.3677 0.3796
0.3796 0.3725 0.2795 0.2176 0.1422 0.1140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -3049.86245305
-Hartree energ DENC = -12921.32554979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 753.43452117
PAW double counting = 522280.88467589 -522609.62461304
entropy T*S EENTRO = -0.04287710
eigenvalues EBANDS = -2120.24470574
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 102.05949544 eV
energy without entropy = 102.10237254 energy(sigma->0) = 102.07378781
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1356
total energy-change (2. order) : 0.3939835E-01 (-0.2640660E-01)
number of electron 170.0000281 magnetization
augmentation part 51.8558883 magnetization
Broyden mixing:
rms(total) = 0.20496E+00 rms(broyden)= 0.20385E+00
rms(prec ) = 0.21867E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7174
3.0003 1.1655 1.1655 1.0421 1.0421 0.8678 0.6954 0.6954 0.3677 0.3677
0.3859 0.3494 0.3494 0.1422 0.2180 0.2278 0.1140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -3049.86245305
-Hartree energ DENC = -12920.28870760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 753.38088449
PAW double counting = 521950.46202606 -522279.08634159
entropy T*S EENTRO = -0.04541803
eigenvalues EBANDS = -2121.30159359
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 102.09889379 eV
energy without entropy = 102.14431182 energy(sigma->0) = 102.11403313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1284
total energy-change (2. order) :-0.3175770E-02 (-0.2165460E-02)
number of electron 170.0000278 magnetization
augmentation part 51.8506333 magnetization
Broyden mixing:
rms(total) = 0.72201E-01 rms(broyden)= 0.71992E-01
rms(prec ) = 0.81782E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7339
2.9148 1.2974 1.2974 1.1718 0.9855 0.9855 0.6742 0.6742 0.6465 0.3676
0.3676 0.3903 0.3609 0.3609 0.1422 0.2176 0.2421 0.1140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -3049.86245305
-Hartree energ DENC = -12920.43618313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 753.41267917
PAW double counting = 523947.31906223 -524275.84762176
entropy T*S EENTRO = -0.04353140
eigenvalues EBANDS = -2121.28673113
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 102.09571802 eV
energy without entropy = 102.13924942 energy(sigma->0) = 102.11022849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1548
total energy-change (2. order) :-0.3274696E-02 (-0.1775626E-02)
number of electron 170.0000282 magnetization
augmentation part 51.8604461 magnetization
Broyden mixing:
rms(total) = 0.11170E+00 rms(broyden)= 0.11153E+00
rms(prec ) = 0.13286E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7375
2.8547 1.6107 1.0923 1.0923 1.0204 0.9711 0.9711 0.7086 0.7086 0.3678
0.3678 0.4068 0.4068 0.3602 0.3602 0.1422 0.2175 0.2398 0.1140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -3049.86245305
-Hartree energ DENC = -12922.19816040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 753.44482343
PAW double counting = 524009.38344855 -524337.75209300
entropy T*S EENTRO = -0.04782495
eigenvalues EBANDS = -2119.71579436
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 102.09244332 eV
energy without entropy = 102.14026828 energy(sigma->0) = 102.10838498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1452
total energy-change (2. order) : 0.2820359E-02 (-0.8401011E-03)
number of electron 170.0000280 magnetization
augmentation part 51.8368555 magnetization
Broyden mixing:
rms(total) = 0.10490E+00 rms(broyden)= 0.10482E+00
rms(prec ) = 0.14531E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7566
2.6315 2.3228 1.1412 1.1412 1.0581 1.0581 0.7099 0.7099 0.7099 0.7099
0.3678 0.3678 0.3633 0.3633 0.3810 0.3810 0.1422 0.2175 0.2421 0.1140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -3049.86245305
-Hartree energ DENC = -12922.62134067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 753.48586438
PAW double counting = 523773.37732620 -524101.55179907
entropy T*S EENTRO = -0.04260960
eigenvalues EBANDS = -2119.53022161
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 102.09526368 eV
energy without entropy = 102.13787328 energy(sigma->0) = 102.10946688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------