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 23:35:01
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 0.327 0.389 0.252- 16 1.71 14 1.83 8 2.25 10 2.38 13 2.49 4 2.81
2 0.776 0.238 0.056- 5 3.04 5 3.07 6 3.35
3 0.657 0.577 0.642- 11 1.51 20 2.11
4 0.533 0.109 0.376- 13 1.03 10 1.07 19 1.83 1 2.81
5 0.183 0.743 0.055- 21 1.51 16 2.44 7 2.45 2 3.04 2 3.07 6 3.11
6 0.993 0.933 0.901- 12 1.46 17 2.25 15 2.35 15 2.46 7 2.52 9 2.54 5 3.11 2 3.35
7 0.483 0.849 0.950- 9 1.73 5 2.45 6 2.52
8 0.895 0.586 0.243- 1 2.25
9 0.450 0.198 0.924- 7 1.73 6 2.54
10 0.463 0.005 0.328- 4 1.07 13 1.66 1 2.38
11 0.789 0.822 0.602- 3 1.51 20 1.54
12 0.012 0.070 0.830- 6 1.46
13 0.640 0.286 0.357- 4 1.03 10 1.66 1 2.49
14 0.296 0.218 0.163- 16 1.70 1 1.83
15 0.078 0.422 0.895- 17 1.35 6 2.35 6 2.46
16 0.176 0.550 0.178- 21 1.17 14 1.70 1 1.71 5 2.44
17 0.307 0.584 0.883- 15 1.35 6 2.25
18 0.953 0.297 0.749-
19 0.347 0.829 0.426- 4 1.83
20 0.534 0.001 0.626- 11 1.54 3 2.11
21 0.270 0.567 0.120- 16 1.17 5 1.51
22 0.778 0.032 0.247-
-----------------------------------------------------------------------------
| |
| 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)
0.327416550 0.389199590 0.251865050
0.775976060 0.238149440 0.055666090
0.657221980 0.576694860 0.642442280
0.532901130 0.109291950 0.375884330
0.183367190 0.743214310 0.055169400
0.993142700 0.933497790 0.901054300
0.482946210 0.849352260 0.950142850
0.895204310 0.585562640 0.243476650
0.450146700 0.198221650 0.924209010
0.462879160 0.004814750 0.327582290
0.789110800 0.822021070 0.602376090
0.011899950 0.069919500 0.830033770
0.639534730 0.285674260 0.357404810
0.296174380 0.218355310 0.163022370
0.077867510 0.421848070 0.894530570
0.175874490 0.550149520 0.178208470
0.306998910 0.584191440 0.882718670
0.952898820 0.296838420 0.749194300
0.347338470 0.829474960 0.425671530
0.534104970 0.000636540 0.625857920
0.269971530 0.566624740 0.119740810
0.778245380 0.032281150 0.246657980
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)
0.32741655 0.38919959 0.25186505
0.77597606 0.23814944 0.05566609
0.65722198 0.57669486 0.64244228
0.53290113 0.10929195 0.37588433
0.18336719 0.74321431 0.05516940
0.99314270 0.93349779 0.90105430
0.48294621 0.84935226 0.95014285
0.89520431 0.58556264 0.24347665
0.45014670 0.19822165 0.92420901
0.46287916 0.00481475 0.32758229
0.78911080 0.82202107 0.60237609
0.01189995 0.06991950 0.83003377
0.63953473 0.28567426 0.35740481
0.29617438 0.21835531 0.16302237
0.07786751 0.42184807 0.89453057
0.17587449 0.55014952 0.17820847
0.30699891 0.58419144 0.88271867
0.95289882 0.29683842 0.74919430
0.34733847 0.82947496 0.42567153
0.53410497 0.00063654 0.62585792
0.26997153 0.56662474 0.11974081
0.77824538 0.03228115 0.24665798
position of ions in cartesian coordinates (Angst):
1.55106060 1.84374354 4.62745612
3.67600811 1.12817820 1.02273971
3.11343797 2.73195926 11.80343782
2.52449654 0.51774548 6.90603258
0.86865989 3.52080685 1.01361415
4.70478512 4.42223108 16.55485440
2.28784659 4.02361098 17.45674655
4.24082452 2.77396833 4.47333806
2.13246646 0.93902948 16.98027033
2.19278356 0.02280877 6.01859079
3.73823092 3.89413575 11.06731133
0.05637328 0.33122755 15.25001125
3.02964869 1.35331610 6.56651280
1.40305801 1.03440806 2.99517088
0.36887942 1.99840821 16.43499548
0.83316495 2.60620682 3.27418145
1.45433673 2.76747258 16.21797827
4.51413899 1.40620374 13.76476707
1.64543611 3.92944684 7.82076086
2.53019945 0.00301546 11.49873736
1.27892803 2.68425438 2.19996916
3.68675849 0.15292452 4.53178787
--------------------------------------------------------------------------------------------------------
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 53164. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3220. 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 1360
Maximum index for augmentation-charges 934 (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 : 1146
total energy-change (2. order) : 0.2454138E+04 (-0.6870159E+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 = -5062.56950494
-Hartree energ DENC = -11037.43193726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 740.99377326
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.01336598
eigenvalues EBANDS = 292.87703260
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2454.13782692 eV
energy without entropy = 2454.12446095 energy(sigma->0) = 2454.13337160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1164
total energy-change (2. order) :-0.1984996E+04 (-0.1907546E+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 = -5062.56950494
-Hartree energ DENC = -11037.43193726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 740.99377326
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.01092757
eigenvalues EBANDS = -1692.11628078
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 469.14207514 eV
energy without entropy = 469.13114757 energy(sigma->0) = 469.13843261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1158
total energy-change (2. order) :-0.4480136E+03 (-0.4290440E+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 = -5062.56950494
-Hartree energ DENC = -11037.43193726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 740.99377326
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.00259944
eigenvalues EBANDS = -2140.12156312
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 21.12846468 eV
energy without entropy = 21.12586523 energy(sigma->0) = 21.12759819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1272
total energy-change (2. order) :-0.4361329E+02 (-0.4195535E+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 = -5062.56950494
-Hartree energ DENC = -11037.43193726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 740.99377326
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.00687314
eigenvalues EBANDS = -2183.73912557
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -22.48482408 eV
energy without entropy = -22.49169722 energy(sigma->0) = -22.48711513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1236
total energy-change (2. order) :-0.1647731E+01 (-0.1636059E+01)
number of electron 169.9999892 magnetization
augmentation part 54.8839830 magnetization
Broyden mixing:
rms(total) = 0.15140E+02 rms(broyden)= 0.15137E+02
rms(prec ) = 0.15287E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -5062.56950494
-Hartree energ DENC = -11037.43193726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 740.99377326
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.00543947
eigenvalues EBANDS = -2185.38542270
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.13255488 eV
energy without entropy = -24.13799435 energy(sigma->0) = -24.13436803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) : 0.2511547E+02 (-0.1665595E+02)
number of electron 169.9999943 magnetization
augmentation part 50.6615431 magnetization
Broyden mixing:
rms(total) = 0.53239E+01 rms(broyden)= 0.53160E+01
rms(prec ) = 0.69053E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0149
1.0149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -5062.56950494
-Hartree energ DENC = -11275.22723651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 756.80433927
PAW double counting = 36244.01842452 -36520.43438168
entropy T*S EENTRO = -0.02090546
eigenvalues EBANDS = -1910.42831612
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.98291617 eV
energy without entropy = 1.00382164 energy(sigma->0) = 0.98988466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.1185954E+03 (-0.8695718E+02)
number of electron 169.9999903 magnetization
augmentation part 51.3573358 magnetization
Broyden mixing:
rms(total) = 0.10264E+02 rms(broyden)= 0.10260E+02
rms(prec ) = 0.13096E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9267
1.5294 0.3241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -5062.56950494
-Hartree energ DENC = -11364.36179988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 751.10023222
PAW double counting = 44621.20750856 -44923.50550556
entropy T*S EENTRO = 0.00939970
eigenvalues EBANDS = -1908.33331268
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -117.61248548 eV
energy without entropy = -117.62188518 energy(sigma->0) = -117.61561871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1464
total energy-change (2. order) : 0.9667456E+02 (-0.4831904E+02)
number of electron 169.9999907 magnetization
augmentation part 52.2514657 magnetization
Broyden mixing:
rms(total) = 0.44516E+01 rms(broyden)= 0.44445E+01
rms(prec ) = 0.51860E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7471
1.5330 0.3541 0.3541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -5062.56950494
-Hartree energ DENC = -11196.27267185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.87276525
PAW double counting = 59525.94441256 -59848.05176998
entropy T*S EENTRO = -0.01816493
eigenvalues EBANDS = -1957.68349222
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -20.93792901 eV
energy without entropy = -20.91976408 energy(sigma->0) = -20.93187403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) : 0.2269414E+02 (-0.1570498E+02)
number of electron 169.9999936 magnetization
augmentation part 52.3716289 magnetization
Broyden mixing:
rms(total) = 0.35118E+01 rms(broyden)= 0.35069E+01
rms(prec ) = 0.41337E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7185
1.6451 0.4815 0.4815 0.2657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -5062.56950494
-Hartree energ DENC = -11211.76958854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 749.86252603
PAW double counting = 63149.97557421 -63475.35694575
entropy T*S EENTRO = -0.01462210
eigenvalues EBANDS = -1917.21172021
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.75621579 eV
energy without entropy = 1.77083790 energy(sigma->0) = 1.76108983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1548
total energy-change (2. order) : 0.1153604E+02 (-0.3802235E+01)
number of electron 169.9999900 magnetization
augmentation part 52.1216413 magnetization
Broyden mixing:
rms(total) = 0.20581E+01 rms(broyden)= 0.20538E+01
rms(prec ) = 0.25814E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6784
1.6187 0.6037 0.6037 0.2601 0.3060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -5062.56950494
-Hartree energ DENC = -11213.88937307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 751.57978496
PAW double counting = 66131.26197795 -66457.73400991
entropy T*S EENTRO = -0.02593421
eigenvalues EBANDS = -1904.17118613
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 13.29225174 eV
energy without entropy = 13.31818595 energy(sigma->0) = 13.30089648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) : 0.5929113E+01 (-0.1279623E+01)
number of electron 169.9999925 magnetization
augmentation part 51.6342971 magnetization
Broyden mixing:
rms(total) = 0.28661E+01 rms(broyden)= 0.28638E+01
rms(prec ) = 0.31321E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7059
2.0460 0.6564 0.6564 0.2748 0.3009 0.3009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -5062.56950494
-Hartree energ DENC = -11207.94856547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 752.74964058
PAW double counting = 66070.83202474 -66395.92299688
entropy T*S EENTRO = -0.02788294
eigenvalues EBANDS = -1906.73184739
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 19.22136479 eV
energy without entropy = 19.24924774 energy(sigma->0) = 19.23065911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1524
total energy-change (2. order) : 0.1809358E+01 (-0.2042166E+01)
number of electron 169.9999918 magnetization
augmentation part 51.6745562 magnetization
Broyden mixing:
rms(total) = 0.15750E+01 rms(broyden)= 0.15707E+01
rms(prec ) = 0.19183E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6700
2.1680 0.6334 0.6334 0.4036 0.4036 0.2894 0.1587
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -5062.56950494
-Hartree energ DENC = -11212.43589454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 752.88189880
PAW double counting = 71638.59233161 -71967.80558661
entropy T*S EENTRO = -0.02235494
eigenvalues EBANDS = -1896.45066326
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 21.03072321 eV
energy without entropy = 21.05307815 energy(sigma->0) = 21.03817485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1320
total energy-change (2. order) : 0.1063367E+01 (-0.5972233E+00)
number of electron 169.9999903 magnetization
augmentation part 51.6813871 magnetization
Broyden mixing:
rms(total) = 0.13500E+01 rms(broyden)= 0.13487E+01
rms(prec ) = 0.14396E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6634
2.1273 0.7411 0.7411 0.4868 0.4868 0.2532 0.2532 0.2174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -5062.56950494
-Hartree energ DENC = -11201.97678659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 752.62871806
PAW double counting = 73660.08448437 -73990.88199164
entropy T*S EENTRO = 0.02039939
eigenvalues EBANDS = -1904.05172577
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 22.09408998 eV
energy without entropy = 22.07369059 energy(sigma->0) = 22.08729018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) :-0.7629863E+00 (-0.2924845E+00)
number of electron 169.9999925 magnetization
augmentation part 51.8085532 magnetization
Broyden mixing:
rms(total) = 0.14175E+01 rms(broyden)= 0.14160E+01
rms(prec ) = 0.18517E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7650
2.4640 1.0269 1.0269 0.6463 0.6463 0.3194 0.2945 0.2945 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -5062.56950494
-Hartree energ DENC = -11198.63770266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 752.20616851
PAW double counting = 73660.30381141 -73991.00773921
entropy T*S EENTRO = -0.01162126
eigenvalues EBANDS = -1907.79280529
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 21.33110365 eV
energy without entropy = 21.34272491 energy(sigma->0) = 21.33497741
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1464
total energy-change (2. order) : 0.1250879E+01 (-0.4469228E+00)
number of electron 169.9999899 magnetization
augmentation part 51.4825486 magnetization
Broyden mixing:
rms(total) = 0.89925E+00 rms(broyden)= 0.89731E+00
rms(prec ) = 0.99420E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7910
2.8564 1.1266 1.1266 0.6338 0.6338 0.4630 0.3416 0.2801 0.2801 0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -5062.56950494
-Hartree energ DENC = -11188.74437415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 752.28179433
PAW double counting = 77038.07916949 -77369.94398090
entropy T*S EENTRO = -0.03034923
eigenvalues EBANDS = -1915.33126855
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 22.58198314 eV
energy without entropy = 22.61233237 energy(sigma->0) = 22.59209955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1620
total energy-change (2. order) : 0.2106184E+00 (-0.2326922E+00)
number of electron 169.9999926 magnetization
augmentation part 51.6471177 magnetization
Broyden mixing:
rms(total) = 0.69470E+00 rms(broyden)= 0.69278E+00
rms(prec ) = 0.90114E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7948
3.0780 1.0984 1.0984 0.7410 0.6864 0.6864 0.3562 0.2880 0.2880 0.2561
0.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -5062.56950494
-Hartree energ DENC = -11180.66651127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 751.93065300
PAW double counting = 78991.70560654 -79324.83211081
entropy T*S EENTRO = -0.02192533
eigenvalues EBANDS = -1921.59410276
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 22.79260152 eV
energy without entropy = 22.81452684 energy(sigma->0) = 22.79990996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.3547411E+00 (-0.7703312E-01)
number of electron 169.9999921 magnetization
augmentation part 51.5505601 magnetization
Broyden mixing:
rms(total) = 0.46222E+00 rms(broyden)= 0.46158E+00
rms(prec ) = 0.50820E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7699
3.0876 1.0776 1.0776 0.8887 0.6769 0.6769 0.3659 0.3659 0.3009 0.3009
0.2528 0.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -5062.56950494
-Hartree energ DENC = -11178.14261845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 751.96049945
PAW double counting = 79717.70534958 -80051.15894650
entropy T*S EENTRO = -0.01766041
eigenvalues EBANDS = -1923.47027324
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 23.14734259 eV
energy without entropy = 23.16500300 energy(sigma->0) = 23.15322940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1428
total energy-change (2. order) : 0.5702511E-01 (-0.1509171E-01)
number of electron 169.9999918 magnetization
augmentation part 51.5763339 magnetization
Broyden mixing:
rms(total) = 0.44457E+00 rms(broyden)= 0.44450E+00
rms(prec ) = 0.51413E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7991
3.0927 1.1801 1.1801 0.9264 0.9264 0.6631 0.6631 0.3807 0.3807 0.2878
0.2878 0.2523 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -5062.56950494
-Hartree energ DENC = -11178.33716875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 751.99796507
PAW double counting = 79489.18871982 -79822.45039489
entropy T*S EENTRO = -0.00841641
eigenvalues EBANDS = -1923.45732928
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 23.20436770 eV
energy without entropy = 23.21278411 energy(sigma->0) = 23.20717317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1620
total energy-change (2. order) :-0.3175322E-01 (-0.4191337E-01)
number of electron 169.9999919 magnetization
augmentation part 51.4197120 magnetization
Broyden mixing:
rms(total) = 0.75291E+00 rms(broyden)= 0.75136E+00
rms(prec ) = 0.92807E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7655
3.0466 1.3143 1.3143 0.9074 0.9074 0.6837 0.6837 0.3907 0.3819 0.2911
0.2911 0.2555 0.1665 0.0830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -5062.56950494
-Hartree energ DENC = -11177.28647453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 752.10237002
PAW double counting = 79238.90161601 -79571.81582624
entropy T*S EENTRO = -0.06360379
eigenvalues EBANDS = -1924.93645914
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 23.17261448 eV
energy without entropy = 23.23621827 energy(sigma->0) = 23.19381575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1296
total energy-change (2. order) : 0.1677405E+00 (-0.1578274E-01)
number of electron 169.9999918 magnetization
augmentation part 51.4941494 magnetization
Broyden mixing:
rms(total) = 0.38126E+00 rms(broyden)= 0.38052E+00
rms(prec ) = 0.40591E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7596
3.0681 1.2102 1.2102 1.1138 1.1138 0.6959 0.6959 0.4774 0.3464 0.3464
0.2967 0.2967 0.2537 0.1665 0.1022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -5062.56950494
-Hartree energ DENC = -11177.71464673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 752.12067448
PAW double counting = 79067.04486169 -79399.86284657
entropy T*S EENTRO = -0.03041871
eigenvalues EBANDS = -1924.48826133
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 23.34035499 eV
energy without entropy = 23.37077369 energy(sigma->0) = 23.35049456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1620
total energy-change (2. order) :-0.1695225E-01 (-0.4781795E-02)
number of electron 169.9999919 magnetization
augmentation part 51.4588770 magnetization
Broyden mixing:
rms(total) = 0.40753E+00 rms(broyden)= 0.40741E+00
rms(prec ) = 0.49895E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7859
2.9949 1.6908 1.6908 0.9715 0.9715 0.6790 0.6790 0.5256 0.5256 0.3737
0.3737 0.2918 0.2918 0.2538 0.1665 0.0940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -5062.56950494
-Hartree energ DENC = -11176.37213531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 752.12197673
PAW double counting = 78769.56136904 -79102.15134695
entropy T*S EENTRO = -0.04766508
eigenvalues EBANDS = -1926.05978784
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 23.32340274 eV
energy without entropy = 23.37106782 energy(sigma->0) = 23.33929110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) : 0.7588135E-01 (-0.5185576E-02)
number of electron 169.9999919 magnetization
augmentation part 51.5048551 magnetization
Broyden mixing:
rms(total) = 0.24634E+00 rms(broyden)= 0.24598E+00
rms(prec ) = 0.26429E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8252
2.8898 1.9714 1.9714 1.0549 1.0549 0.7414 0.7414 0.6916 0.6916 0.4152
0.3519 0.3519 0.2928 0.2928 0.2539 0.1665 0.0944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -5062.56950494
-Hartree energ DENC = -11176.60511406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 752.13408126
PAW double counting = 78617.00487926 -78949.62890795
entropy T*S EENTRO = -0.02676560
eigenvalues EBANDS = -1925.74988098
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 23.39928408 eV
energy without entropy = 23.42604968 energy(sigma->0) = 23.40820595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) : 0.1081454E-01 (-0.2560404E-02)
number of electron 169.9999919 magnetization
augmentation part 51.5236772 magnetization
Broyden mixing:
rms(total) = 0.15002E+00 rms(broyden)= 0.14982E+00
rms(prec ) = 0.15724E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8753
2.8187 2.3931 2.3931 1.1847 1.1847 0.8491 0.8491 0.6741 0.6741 0.4600
0.4600 0.3569 0.3569 0.2929 0.2929 0.2540 0.1665 0.0944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -5062.56950494
-Hartree energ DENC = -11175.82336401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 752.13059111
PAW double counting = 78313.94772358 -78646.37505603
entropy T*S EENTRO = -0.01870373
eigenvalues EBANDS = -1926.72208445
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 23.41009862 eV
energy without entropy = 23.42880235 energy(sigma->0) = 23.41633320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1620
total energy-change (2. order) : 0.5599432E-02 (-0.1361139E-02)
number of electron 169.9999920 magnetization
augmentation part 51.5135527 magnetization
Broyden mixing:
rms(total) = 0.69765E-01 rms(broyden)= 0.69656E-01
rms(prec ) = 0.75307E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8791
3.0638 2.4383 2.4383 1.1630 1.1630 0.9286 0.9286 0.6837 0.6837 0.4951
0.4951 0.4095 0.3562 0.3562 0.2929 0.2929 0.2540 0.1665 0.0944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -5062.56950494
-Hartree energ DENC = -11176.04880520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 752.15716599
PAW double counting = 78157.98449548 -78490.37738833
entropy T*S EENTRO = -0.01218101
eigenvalues EBANDS = -1926.55858102
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 23.41569805 eV
energy without entropy = 23.42787906 energy(sigma->0) = 23.41975839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) : 0.3926081E-03 (-0.4656922E-03)
number of electron 169.9999920 magnetization
augmentation part 51.5091837 magnetization
Broyden mixing:
rms(total) = 0.49890E-01 rms(broyden)= 0.49845E-01
rms(prec ) = 0.62736E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9409
4.0969 2.4559 2.4559 1.1931 1.1931 0.8571 0.8571 0.8295 0.8295 0.6713
0.6713 0.4487 0.4487 0.3547 0.3547 0.2929 0.2929 0.2540 0.1665 0.0944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -5062.56950494
-Hartree energ DENC = -11175.75277440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 752.16203309
PAW double counting = 78102.73012641 -78435.11289529
entropy T*S EENTRO = -0.01325632
eigenvalues EBANDS = -1926.86813499
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 23.41609066 eV
energy without entropy = 23.42934698 energy(sigma->0) = 23.42050943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.1433814E-02 (-0.1867010E-03)
number of electron 169.9999920 magnetization
augmentation part 51.5156671 magnetization
Broyden mixing:
rms(total) = 0.23619E-01 rms(broyden)= 0.23560E-01
rms(prec ) = 0.31972E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9529
3.9215 2.6513 2.6513 1.3593 1.3593 0.9306 0.9306 0.8052 0.8052 0.6826
0.6826 0.5009 0.5009 0.4201 0.1665 0.3548 0.3548 0.2929 0.2929 0.2540
0.0944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -5062.56950494
-Hartree energ DENC = -11175.58256192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 752.16337290
PAW double counting = 78085.42907646 -78417.83850290
entropy T*S EENTRO = -0.00748174
eigenvalues EBANDS = -1927.01737047
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 23.41752448 eV
energy without entropy = 23.42500621 energy(sigma->0) = 23.42001839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------