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 0.938 0.758 0.649- 2 0.83 7 1.82 16 2.26
2 0.909 0.789 0.605- 1 0.83 7 1.34 8 2.14 16 2.48
3 0.856 0.790 0.139- 9 1.60 17 2.02 19 2.12 6 2.34 6 2.99
4 0.669 0.008 0.826- 20 2.10
5 0.076 0.488 0.422- 15 1.16 18 1.43 14 2.30
6 0.433 0.661 0.195- 19 1.03 10 2.05 9 2.19 12 2.21 3 2.34 3 2.99
7 0.043 0.606 0.562- 2 1.34 1 1.82
8 0.709 0.141 0.553- 2 2.14
9 0.865 0.777 0.226- 3 1.60 19 1.61 6 2.19
10 0.160 0.346 0.225- 12 1.38 6 2.05
11 0.663 0.702 0.338- 21 0.68
12 0.407 0.269 0.260- 10 1.38 6 2.21
13 0.158 0.078 0.956- 20 1.59
14 0.385 0.820 0.467- 15 1.51 5 2.30
15 0.120 0.728 0.428- 5 1.16 14 1.51
16 0.532 0.517 0.667- 1 2.26 2 2.48
17 0.175 0.817 0.066- 3 2.02
18 0.172 0.365 0.489- 5 1.43
19 0.609 0.559 0.214- 6 1.03 9 1.61 3 2.12
20 0.295 0.940 0.885- 13 1.59 4 2.10
21 0.580 0.815 0.347- 11 0.68
22 0.270 0.389 0.056-
-----------------------------------------------------------------------------
| |
| 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)
0.937731850 0.757704180 0.648740500
0.908653110 0.789167990 0.604763930
0.856231040 0.790277820 0.138599440
0.668618040 0.008174930 0.826108570
0.076407800 0.487638720 0.422323230
0.433121710 0.661273860 0.195466930
0.043487370 0.605868090 0.561758020
0.708923870 0.141303010 0.553126390
0.865303090 0.777392490 0.225790240
0.159616580 0.346395850 0.225215590
0.662551130 0.702150550 0.337523200
0.407064540 0.268753460 0.259973430
0.157508820 0.078452390 0.955818360
0.384785860 0.820095000 0.466802260
0.119891310 0.728213920 0.427935150
0.532151930 0.516936560 0.667340860
0.174533050 0.817457090 0.065878650
0.172396160 0.365345090 0.489211690
0.609293220 0.558667450 0.214464740
0.294506620 0.940037910 0.885046800
0.579809490 0.814684030 0.346681570
0.270017940 0.389228530 0.056139030
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)
0.93773185 0.75770418 0.64874050
0.90865311 0.78916799 0.60476393
0.85623104 0.79027782 0.13859944
0.66861804 0.00817493 0.82610857
0.07640780 0.48763872 0.42232323
0.43312171 0.66127386 0.19546693
0.04348737 0.60586809 0.56175802
0.70892387 0.14130301 0.55312639
0.86530309 0.77739249 0.22579024
0.15961658 0.34639585 0.22521559
0.66255113 0.70215055 0.33752320
0.40706454 0.26875346 0.25997343
0.15750882 0.07845239 0.95581836
0.38478586 0.82009500 0.46680226
0.11989131 0.72821392 0.42793515
0.53215193 0.51693656 0.66734086
0.17453305 0.81745709 0.06587865
0.17239616 0.36534509 0.48921169
0.60929322 0.55866745 0.21446474
0.29450662 0.94003791 0.88504680
0.57980949 0.81468403 0.34668157
0.27001794 0.38922853 0.05613903
position of ions in cartesian coordinates (Angst):
4.44228896 3.58944928 11.91915351
4.30453512 3.73850184 11.11118254
4.05619762 3.74375941 2.54645425
3.16742418 0.03872685 15.17789449
0.36196438 2.31007628 7.75924335
2.05181448 3.13263282 3.59126699
0.20601141 2.87016073 10.32104528
3.35836378 0.66939051 10.16245841
4.09917437 3.68271812 4.14838989
0.75614684 1.64097067 4.13783198
3.13868359 3.32627674 6.20123275
1.92837463 1.27315770 4.77642944
0.74616181 0.37165015 17.56102133
1.82283451 3.88501144 8.57644589
0.56795751 3.44974596 7.86234981
2.52094737 2.44886806 12.26089346
0.82681018 3.87251495 1.21037263
0.81668716 1.73073833 8.98816897
2.88638649 2.64655855 3.94030920
1.39515738 4.45321339 16.26075245
2.74671410 3.85937821 6.36949728
1.27914789 1.84388064 1.03142892
--------------------------------------------------------------------------------------------------------
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 1355
Maximum index for augmentation-charges 939 (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 : 1392
total energy-change (2. order) : 0.2712284E+04 (-0.7641716E+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 = -1870.87285944
-Hartree energ DENC = -13300.42956027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 754.65421832
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.01076139
eigenvalues EBANDS = -391.31198410
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2712.28415040 eV
energy without entropy = 2712.29491179 energy(sigma->0) = 2712.28773753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1116
total energy-change (2. order) :-0.2021126E+04 (-0.1942737E+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 = -1870.87285944
-Hartree energ DENC = -13300.42956027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 754.65421832
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.01811464
eigenvalues EBANDS = -2412.43061467
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 691.15816659 eV
energy without entropy = 691.17628122 energy(sigma->0) = 691.16420480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) :-0.4372271E+03 (-0.4155521E+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 = -1870.87285944
-Hartree energ DENC = -13300.42956027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 754.65421832
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.01209093
eigenvalues EBANDS = -2849.68788714
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 253.93109968 eV
energy without entropy = 253.91900875 energy(sigma->0) = 253.92706937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1164
total energy-change (2. order) :-0.4096998E+02 (-0.3959024E+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 = -1870.87285944
-Hartree energ DENC = -13300.42956027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 754.65421832
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.01257187
eigenvalues EBANDS = -2890.63320862
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 212.96111540 eV
energy without entropy = 212.97368727 energy(sigma->0) = 212.96530603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1620
total energy-change (2. order) :-0.2905049E+01 (-0.2891865E+01)
number of electron 169.9999999 magnetization
augmentation part 57.8715197 magnetization
Broyden mixing:
rms(total) = 0.26289E+02 rms(broyden)= 0.26287E+02
rms(prec ) = 0.26397E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1870.87285944
-Hartree energ DENC = -13300.42956027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 754.65421832
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.01854256
eigenvalues EBANDS = -2893.53228705
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 210.05606628 eV
energy without entropy = 210.07460884 energy(sigma->0) = 210.06224714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.4446612E+02 (-0.1778967E+02)
number of electron 169.9999994 magnetization
augmentation part 52.6384817 magnetization
Broyden mixing:
rms(total) = 0.19229E+02 rms(broyden)= 0.19228E+02
rms(prec ) = 0.19670E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8248
1.8248
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1870.87285944
-Hartree energ DENC = -13685.53398502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 773.52374991
PAW double counting = 87415.78860721 -87709.22266084
entropy T*S EENTRO = -0.04919175
eigenvalues EBANDS = -2437.95196683
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 254.52219034 eV
energy without entropy = 254.57138208 energy(sigma->0) = 254.53858759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1836
total energy-change (2. order) :-0.2815109E+03 (-0.1677305E+03)
number of electron 169.9999887 magnetization
augmentation part 54.3115948 magnetization
Broyden mixing:
rms(total) = 0.96586E+01 rms(broyden)= 0.96536E+01
rms(prec ) = 0.14562E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4813
2.4167 0.5459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1870.87285944
-Hartree energ DENC = -13109.29884114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 763.02800037
PAW double counting = 292425.07081374 -292783.18594641
entropy T*S EENTRO = 0.01347318
eigenvalues EBANDS = -3220.58385439
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -26.98871700 eV
energy without entropy = -27.00219018 energy(sigma->0) = -26.99320806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.2630425E+03 (-0.1990676E+03)
number of electron 169.9999955 magnetization
augmentation part 55.4065154 magnetization
Broyden mixing:
rms(total) = 0.57959E+01 rms(broyden)= 0.57910E+01
rms(prec ) = 0.65946E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2388
2.7153 0.6005 0.4007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1870.87285944
-Hartree energ DENC = -13369.83302288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 757.86886604
PAW double counting = 452047.59903135 -452447.04802363
entropy T*S EENTRO = -0.01948483
eigenvalues EBANDS = -2650.48124335
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 236.05376035 eV
energy without entropy = 236.07324518 energy(sigma->0) = 236.06025529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1560
total energy-change (2. order) : 0.1919314E+02 (-0.6170647E+02)
number of electron 169.9999939 magnetization
augmentation part 55.6758090 magnetization
Broyden mixing:
rms(total) = 0.42045E+01 rms(broyden)= 0.41984E+01
rms(prec ) = 0.47143E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0037
2.4345 0.6115 0.4843 0.4843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1870.87285944
-Hartree energ DENC = -13376.75332243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 762.17714945
PAW double counting = 525067.93608773 -525469.30064968
entropy T*S EENTRO = 0.02001556
eigenvalues EBANDS = -2626.80001528
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 255.24690301 eV
energy without entropy = 255.22688745 energy(sigma->0) = 255.24023116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1488
total energy-change (2. order) : 0.1423612E+02 (-0.1545252E+02)
number of electron 169.9999947 magnetization
augmentation part 54.9306554 magnetization
Broyden mixing:
rms(total) = 0.22868E+01 rms(broyden)= 0.22825E+01
rms(prec ) = 0.26425E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9132
2.4419 0.6472 0.6472 0.4646 0.3651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1870.87285944
-Hartree energ DENC = -13454.93913853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 766.47023384
PAW double counting = 477855.52470133 -478244.46458213
entropy T*S EENTRO = -0.04574890
eigenvalues EBANDS = -2551.03007755
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 269.48302571 eV
energy without entropy = 269.52877461 energy(sigma->0) = 269.49827535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1404
total energy-change (2. order) : 0.3099907E+01 (-0.2542426E+01)
number of electron 169.9999973 magnetization
augmentation part 54.5283066 magnetization
Broyden mixing:
rms(total) = 0.15527E+01 rms(broyden)= 0.15480E+01
rms(prec ) = 0.19461E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8557
2.5252 0.7000 0.7000 0.4273 0.4273 0.3546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1870.87285944
-Hartree energ DENC = -13469.37256200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 768.26872315
PAW double counting = 466867.28672981 -467252.63359383
entropy T*S EENTRO = 0.02333447
eigenvalues EBANDS = -2538.95733614
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 272.58293311 eV
energy without entropy = 272.55959864 energy(sigma->0) = 272.57515495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1434
total energy-change (2. order) : 0.1329414E+01 (-0.1708938E+01)
number of electron 169.9999981 magnetization
augmentation part 54.1932200 magnetization
Broyden mixing:
rms(total) = 0.13086E+01 rms(broyden)= 0.13043E+01
rms(prec ) = 0.14480E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8019
2.4876 0.7419 0.7419 0.5949 0.3614 0.3614 0.3242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1870.87285944
-Hartree energ DENC = -13505.80852769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 769.01101959
PAW double counting = 476700.91772263 -477087.23987574
entropy T*S EENTRO = 0.01496334
eigenvalues EBANDS = -2500.95059277
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 273.91234701 eV
energy without entropy = 273.89738367 energy(sigma->0) = 273.90735923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1572
total energy-change (2. order) : 0.1131062E+01 (-0.2945809E+00)
number of electron 169.9999978 magnetization
augmentation part 54.0335398 magnetization
Broyden mixing:
rms(total) = 0.83391E+00 rms(broyden)= 0.83076E+00
rms(prec ) = 0.96944E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7721
2.4573 0.8087 0.8087 0.5882 0.4799 0.4799 0.2769 0.2769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1870.87285944
-Hartree energ DENC = -13510.96639228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 769.30191869
PAW double counting = 472683.65756992 -473069.26821045
entropy T*S EENTRO = -0.01168449
eigenvalues EBANDS = -2495.63743015
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 275.04340889 eV
energy without entropy = 275.05509338 energy(sigma->0) = 275.04730372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1596
total energy-change (2. order) :-0.2033138E+00 (-0.3101672E+00)
number of electron 169.9999977 magnetization
augmentation part 53.7453654 magnetization
Broyden mixing:
rms(total) = 0.10716E+01 rms(broyden)= 0.10680E+01
rms(prec ) = 0.12788E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7814
2.4754 0.9749 0.9749 0.8330 0.4857 0.4857 0.2940 0.2940 0.2146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1870.87285944
-Hartree energ DENC = -13522.19495578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 769.59481363
PAW double counting = 469649.16443346 -470033.77574172
entropy T*S EENTRO = 0.00906721
eigenvalues EBANDS = -2485.92515936
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 274.84009507 eV
energy without entropy = 274.83102787 energy(sigma->0) = 274.83707267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.1994695E+00 (-0.8720418E+00)
number of electron 169.9999977 magnetization
augmentation part 53.9032563 magnetization
Broyden mixing:
rms(total) = 0.10588E+01 rms(broyden)= 0.10551E+01
rms(prec ) = 0.12510E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8022
2.5884 1.4768 0.9539 0.9539 0.4686 0.4686 0.4118 0.2691 0.2691 0.1619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1870.87285944
-Hartree energ DENC = -13519.90345888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 769.12734472
PAW double counting = 471969.87759921 -472355.18268919
entropy T*S EENTRO = 0.02049738
eigenvalues EBANDS = -2487.26630529
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 274.64062560 eV
energy without entropy = 274.62012822 energy(sigma->0) = 274.63379314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) : 0.3196695E+00 (-0.2833583E+00)
number of electron 169.9999979 magnetization
augmentation part 53.7166629 magnetization
Broyden mixing:
rms(total) = 0.11226E+01 rms(broyden)= 0.11166E+01
rms(prec ) = 0.13554E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7685
2.6192 1.2924 1.0585 1.0585 0.4660 0.4660 0.4177 0.4177 0.2242 0.2242
0.2092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1870.87285944
-Hartree energ DENC = -13527.11725573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 769.08662617
PAW double counting = 475662.93554210 -476048.53182719
entropy T*S EENTRO = 0.00325784
eigenvalues EBANDS = -2479.38368568
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 274.96029515 eV
energy without entropy = 274.95703731 energy(sigma->0) = 274.95920920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1596
total energy-change (2. order) : 0.2724432E+00 (-0.4294206E+00)
number of electron 169.9999976 magnetization
augmentation part 54.0297717 magnetization
Broyden mixing:
rms(total) = 0.65170E+00 rms(broyden)= 0.64760E+00
rms(prec ) = 0.79636E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7855
2.8221 1.7243 0.8387 0.8387 0.6460 0.5675 0.5675 0.3897 0.3897 0.2252
0.2252 0.1911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1870.87285944
-Hartree energ DENC = -13514.79076179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 768.73578982
PAW double counting = 477743.44723186 -478129.35524374
entropy T*S EENTRO = -0.03548954
eigenvalues EBANDS = -2490.73642595
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 275.23273830 eV
energy without entropy = 275.26822785 energy(sigma->0) = 275.24456815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1548
total energy-change (2. order) : 0.1595522E+00 (-0.1055515E+00)
number of electron 169.9999975 magnetization
augmentation part 53.8709083 magnetization
Broyden mixing:
rms(total) = 0.71403E+00 rms(broyden)= 0.71217E+00
rms(prec ) = 0.88231E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7565
2.6249 1.7331 1.1544 0.7861 0.7861 0.5324 0.5324 0.4375 0.3083 0.3083
0.2110 0.2110 0.2094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1870.87285944
-Hartree energ DENC = -13522.53518892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 769.00434753
PAW double counting = 478131.24659953 -478516.96146884
entropy T*S EENTRO = -0.00379755
eigenvalues EBANDS = -2483.32583889
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 275.39229051 eV
energy without entropy = 275.39608806 energy(sigma->0) = 275.39355636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1476
total energy-change (2. order) : 0.9758519E-01 (-0.1205717E+00)
number of electron 169.9999974 magnetization
augmentation part 53.9496998 magnetization
Broyden mixing:
rms(total) = 0.41658E+00 rms(broyden)= 0.41254E+00
rms(prec ) = 0.55713E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7691
2.6738 2.1691 1.0987 0.8096 0.8096 0.5398 0.5398 0.4478 0.4478 0.2752
0.2752 0.2705 0.2052 0.2052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1870.87285944
-Hartree energ DENC = -13520.70500251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 769.07804663
PAW double counting = 475332.92067294 -475718.21159976
entropy T*S EENTRO = -0.02774243
eigenvalues EBANDS = -2485.53213683
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 275.48987570 eV
energy without entropy = 275.51761812 energy(sigma->0) = 275.49912317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1668
total energy-change (2. order) : 0.8318784E-01 (-0.1605029E-01)
number of electron 169.9999976 magnetization
augmentation part 53.8191659 magnetization
Broyden mixing:
rms(total) = 0.14004E+00 rms(broyden)= 0.13852E+00
rms(prec ) = 0.16740E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7797
2.4406 2.4406 0.9695 0.9695 0.8322 0.8322 0.5373 0.5373 0.4653 0.4653
0.2868 0.2868 0.2117 0.2117 0.2083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1870.87285944
-Hartree energ DENC = -13527.50277668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 769.29423679
PAW double counting = 474588.09896105 -474973.28237111
entropy T*S EENTRO = -0.03896511
eigenvalues EBANDS = -2478.96365906
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 275.57306353 eV
energy without entropy = 275.61202864 energy(sigma->0) = 275.58605190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1248
total energy-change (2. order) :-0.7017392E-02 (-0.4142350E-02)
number of electron 169.9999976 magnetization
augmentation part 53.7901126 magnetization
Broyden mixing:
rms(total) = 0.81828E-01 rms(broyden)= 0.81394E-01
rms(prec ) = 0.98421E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7721
2.4926 1.8842 1.7042 0.8391 0.8391 0.6932 0.6932 0.5523 0.5523 0.4487
0.4487 0.2868 0.2868 0.2112 0.2112 0.2098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1870.87285944
-Hartree energ DENC = -13528.61304576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 769.34436044
PAW double counting = 473675.92894771 -474061.04753099
entropy T*S EENTRO = -0.03936450
eigenvalues EBANDS = -2477.97495841
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 275.56604614 eV
energy without entropy = 275.60541064 energy(sigma->0) = 275.57916764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1692
total energy-change (2. order) :-0.5741686E-02 (-0.3826122E-02)
number of electron 169.9999977 magnetization
augmentation part 53.8025360 magnetization
Broyden mixing:
rms(total) = 0.13397E+00 rms(broyden)= 0.13312E+00
rms(prec ) = 0.16593E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7898
2.4528 2.0453 2.0453 0.8318 0.8318 0.8421 0.8421 0.5451 0.5451 0.4850
0.4850 0.2920 0.2920 0.2123 0.2123 0.2136 0.2524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1870.87285944
-Hartree energ DENC = -13528.47808782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 769.30797748
PAW double counting = 473909.91795513 -474295.20102140
entropy T*S EENTRO = -0.03112656
eigenvalues EBANDS = -2477.92303002
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 275.56030446 eV
energy without entropy = 275.59143101 energy(sigma->0) = 275.57067997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1596
total energy-change (2. order) : 0.4783813E-02 (-0.1686028E-02)
number of electron 169.9999977 magnetization
augmentation part 53.7863634 magnetization
Broyden mixing:
rms(total) = 0.63087E-01 rms(broyden)= 0.62856E-01
rms(prec ) = 0.81596E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8269
2.5981 2.2210 2.2210 0.9722 0.9722 0.8228 0.8228 0.8262 0.5357 0.5357
0.4511 0.4511 0.2893 0.2893 0.2122 0.2122 0.2139 0.2375
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1870.87285944
-Hartree energ DENC = -13529.91038727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 769.34278421
PAW double counting = 473872.56068912 -474257.84990482
entropy T*S EENTRO = -0.03526164
eigenvalues EBANDS = -2476.51046898
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 275.56508827 eV
energy without entropy = 275.60034991 energy(sigma->0) = 275.57684215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1464
total energy-change (2. order) : 0.2662305E-03 (-0.7528861E-03)
number of electron 169.9999977 magnetization
augmentation part 53.7871886 magnetization
Broyden mixing:
rms(total) = 0.26191E-01 rms(broyden)= 0.25618E-01
rms(prec ) = 0.30533E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8339
2.5229 2.5229 1.5884 1.5884 0.8285 0.8285 0.8469 0.8469 0.8261 0.5403
0.5403 0.4533 0.4533 0.2895 0.2895 0.2121 0.2121 0.2135 0.2409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1870.87285944
-Hartree energ DENC = -13530.45454115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 769.36251089
PAW double counting = 473777.04421360 -474162.37009512
entropy T*S EENTRO = -0.03672865
eigenvalues EBANDS = -2475.94764273
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 275.56535450 eV
energy without entropy = 275.60208314 energy(sigma->0) = 275.57759738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1344
total energy-change (2. order) :-0.3871346E-03 (-0.1176373E-03)
number of electron 169.9999977 magnetization
augmentation part 53.7933659 magnetization
Broyden mixing:
rms(total) = 0.16359E-01 rms(broyden)= 0.16282E-01
rms(prec ) = 0.19922E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8514
2.4214 2.4214 2.3924 1.2552 1.2552 0.8211 0.8211 0.8099 0.8099 0.5370
0.5370 0.5784 0.4558 0.4558 0.2895 0.2895 0.2121 0.2121 0.2135 0.2406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1870.87285944
-Hartree energ DENC = -13530.20692539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 769.35117082
PAW double counting = 473638.38223032 -474023.70050000
entropy T*S EENTRO = -0.03644128
eigenvalues EBANDS = -2476.19220475
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 275.56496736 eV
energy without entropy = 275.60140865 energy(sigma->0) = 275.57711446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1140
total energy-change (2. order) :-0.4830351E-04 (-0.3766313E-04)
number of electron 169.9999977 magnetization
augmentation part 53.7939606 magnetization
Broyden mixing:
rms(total) = 0.82483E-02 rms(broyden)= 0.81807E-02
rms(prec ) = 0.10941E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8591
2.5456 2.3212 2.3212 1.3828 1.3828 0.8216 0.8216 0.8607 0.8607 0.7042
0.5375 0.5375 0.5790 0.4541 0.4541 0.2895 0.2895 0.2121 0.2121 0.2135
0.2406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -1870.87285944
-Hartree energ DENC = -13530.26578941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 769.35030927
PAW double counting = 473660.65528728 -474045.98719946
entropy T*S EENTRO = -0.03643116
eigenvalues EBANDS = -2476.11889511
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 275.56491906 eV
energy without entropy = 275.60135022 energy(sigma->0) = 275.57706278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------