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 22:53:21
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 0.015 0.368 0.002-
2 0.365 0.652 0.161- 15 1.12 22 1.52 4 1.73 17 2.46
3 0.986 0.885 0.835- 21 1.19 19 1.56 8 1.62 14 1.83
4 0.089 0.541 0.216- 15 1.13 22 1.27 9 1.33 2 1.73 17 2.34 17 2.56 6 3.21
5 0.638 0.196 0.686- 14 2.00
6 0.796 0.086 0.321- 20 1.38 10 1.99 9 2.33 16 2.50 17 2.57 4 3.21
7 0.805 0.775 0.452-
8 0.829 0.617 0.872- 3 1.62
9 0.150 0.318 0.257- 17 1.32 4 1.33 6 2.33
10 0.564 0.101 0.411- 6 1.99
11 0.448 0.901 0.559-
12 0.937 0.152 0.471-
13 0.661 0.536 0.520-
14 0.896 0.169 0.772- 3 1.83 5 2.00
15 0.222 0.735 0.205- 2 1.12 4 1.13 17 1.64
16 0.656 0.461 0.410- 6 2.50
17 0.209 0.066 0.231- 9 1.32 15 1.64 4 2.34 2 2.46 4 2.56 6 2.57
18 0.265 0.436 0.515-
19 0.130 0.787 0.907- 3 1.56
20 0.581 0.269 0.303- 6 1.38
21 0.876 0.037 0.878- 3 1.19
22 0.118 0.450 0.151- 4 1.27 2 1.52
-----------------------------------------------------------------------------
| |
| 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)
0.014556580 0.368384330 0.002453120
0.364855660 0.651572330 0.161248510
0.985859970 0.885124400 0.835061630
0.089342810 0.541089570 0.216162210
0.637716030 0.196404320 0.686191200
0.795906220 0.085629090 0.321171480
0.805110940 0.775271730 0.451949960
0.829362310 0.617399870 0.872365320
0.149659730 0.317781850 0.256795690
0.564011210 0.101435930 0.411287910
0.448433690 0.901116360 0.559121670
0.937209610 0.152187070 0.471176050
0.660546680 0.535944010 0.520062130
0.895780140 0.168973500 0.771777860
0.222153940 0.735066700 0.204993360
0.655916470 0.460673430 0.409921750
0.208686080 0.065885360 0.230742260
0.264834670 0.435862330 0.514648280
0.129533870 0.787384980 0.906867020
0.581386340 0.269053980 0.302809630
0.875965730 0.036546460 0.878478380
0.117643230 0.449938730 0.151280200
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)
0.01455658 0.36838433 0.00245312
0.36485566 0.65157233 0.16124851
0.98585997 0.88512440 0.83506163
0.08934281 0.54108957 0.21616221
0.63771603 0.19640432 0.68619120
0.79590622 0.08562909 0.32117148
0.80511094 0.77527173 0.45194996
0.82936231 0.61739987 0.87236532
0.14965973 0.31778185 0.25679569
0.56401121 0.10143593 0.41128791
0.44843369 0.90111636 0.55912167
0.93720961 0.15218707 0.47117605
0.66054668 0.53594401 0.52006213
0.89578014 0.16897350 0.77177786
0.22215394 0.73506670 0.20499336
0.65591647 0.46067343 0.40992175
0.20868608 0.06588536 0.23074226
0.26483467 0.43586233 0.51464828
0.12953387 0.78738498 0.90686702
0.58138634 0.26905398 0.30280963
0.87596573 0.03654646 0.87847838
0.11764323 0.44993873 0.15128020
position of ions in cartesian coordinates (Angst):
0.06895845 1.74513603 0.04507059
1.72841977 3.08667405 2.96258017
4.67028486 4.19307327 15.34238691
0.42324101 2.56328739 3.97149641
3.02103302 0.93042029 12.60722623
3.77042266 0.40564812 5.90080652
3.81402790 3.67267151 8.30356815
3.92891319 2.92478988 16.02775866
0.70897855 1.50541842 4.71804558
2.67187338 0.48052939 7.55649406
2.12435147 4.26883150 10.27260825
4.43981497 0.72095124 8.65680448
3.12918797 2.53891148 9.55497670
4.24355238 0.80047309 14.17968940
1.05240320 3.48220943 3.76629380
3.10725342 2.18233442 7.53139393
0.98860231 0.31211674 4.23937216
1.25459334 2.06479754 9.45550933
0.61363692 3.73005524 16.66165011
2.75418407 1.27458135 5.56344866
4.14968617 0.17313045 16.14007244
0.55730774 2.13148125 2.77943481
--------------------------------------------------------------------------------------------------------
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 1362
Maximum index for augmentation-charges 929 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.238
Maximum number of real-space cells 4x 4x 1
Maximum number of reciprocal cells 2x 2x 6
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) : 0.2507834E+04 (-0.7031124E+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 = -4167.32759007
-Hartree energ DENC = -11836.44114144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 744.45808139
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.00283911
eigenvalues EBANDS = 246.88689889
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2507.83418517 eV
energy without entropy = 2507.83134606 energy(sigma->0) = 2507.83323880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1164
total energy-change (2. order) :-0.2015474E+04 (-0.1931147E+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 = -4167.32759007
-Hartree energ DENC = -11836.44114144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 744.45808139
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.02302693
eigenvalues EBANDS = -1768.56154733
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 492.35987291 eV
energy without entropy = 492.38289983 energy(sigma->0) = 492.36754855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1170
total energy-change (2. order) :-0.4579785E+03 (-0.4353587E+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 = -4167.32759007
-Hartree energ DENC = -11836.44114144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 744.45808139
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.01051833
eigenvalues EBANDS = -2226.57362572
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 34.38133978 eV
energy without entropy = 34.37082145 energy(sigma->0) = 34.37783367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1188
total energy-change (2. order) :-0.4396213E+02 (-0.4213337E+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 = -4167.32759007
-Hartree energ DENC = -11836.44114144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 744.45808139
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.03412561
eigenvalues EBANDS = -2270.49110939
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9.58078783 eV
energy without entropy = -9.54666223 energy(sigma->0) = -9.56941263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1368
total energy-change (2. order) :-0.2168588E+01 (-0.2138763E+01)
number of electron 170.0000167 magnetization
augmentation part 54.3123034 magnetization
Broyden mixing:
rms(total) = 0.69812E+01 rms(broyden)= 0.69755E+01
rms(prec ) = 0.73147E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -4167.32759007
-Hartree energ DENC = -11836.44114144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 744.45808139
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.02168040
eigenvalues EBANDS = -2272.67214212
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -11.74937536 eV
energy without entropy = -11.72769495 energy(sigma->0) = -11.74214855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1740
total energy-change (2. order) : 0.2643849E+02 (-0.1866981E+02)
number of electron 170.0000123 magnetization
augmentation part 50.3250615 magnetization
Broyden mixing:
rms(total) = 0.57080E+01 rms(broyden)= 0.57040E+01
rms(prec ) = 0.69733E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7081
0.7081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -4167.32759007
-Hartree energ DENC = -12095.18638304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 758.55525303
PAW double counting = 23004.52592406 -23293.97670878
entropy T*S EENTRO = -0.02338459
eigenvalues EBANDS = -1960.71849257
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 14.68911512 eV
energy without entropy = 14.71249971 energy(sigma->0) = 14.69690998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1560
total energy-change (2. order) :-0.9248482E+01 (-0.1980280E+02)
number of electron 170.0000112 magnetization
augmentation part 51.3238751 magnetization
Broyden mixing:
rms(total) = 0.40726E+01 rms(broyden)= 0.40661E+01
rms(prec ) = 0.55549E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7505
1.1685 0.3326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -4167.32759007
-Hartree energ DENC = -12127.46079973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 755.36724518
PAW double counting = 27213.38649633 -27526.27790094
entropy T*S EENTRO = -0.02294836
eigenvalues EBANDS = -1911.06436624
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 5.44063327 eV
energy without entropy = 5.46358163 energy(sigma->0) = 5.44828272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) : 0.1074987E+02 (-0.8104832E+01)
number of electron 170.0000115 magnetization
augmentation part 51.5890672 magnetization
Broyden mixing:
rms(total) = 0.41720E+01 rms(broyden)= 0.41667E+01
rms(prec ) = 0.48299E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7305
1.5485 0.3214 0.3214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -4167.32759007
-Hartree energ DENC = -12028.77295538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 754.32987157
PAW double counting = 32464.03212924 -32798.23462408
entropy T*S EENTRO = 0.03606490
eigenvalues EBANDS = -1976.71289333
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 16.19049994 eV
energy without entropy = 16.15443505 energy(sigma->0) = 16.17847831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1260
total energy-change (2. order) : 0.1694471E+02 (-0.1110962E+02)
number of electron 170.0000138 magnetization
augmentation part 51.8212777 magnetization
Broyden mixing:
rms(total) = 0.22626E+01 rms(broyden)= 0.22572E+01
rms(prec ) = 0.29837E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7211
1.7687 0.4329 0.4329 0.2499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -4167.32759007
-Hartree energ DENC = -12038.82543788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 754.34471887
PAW double counting = 36219.42524887 -36568.32010710
entropy T*S EENTRO = -0.02070564
eigenvalues EBANDS = -1934.98141433
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 33.13520981 eV
energy without entropy = 33.15591544 energy(sigma->0) = 33.14211168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) : 0.4174759E+01 (-0.1742813E+01)
number of electron 170.0000111 magnetization
augmentation part 51.0518412 magnetization
Broyden mixing:
rms(total) = 0.21118E+01 rms(broyden)= 0.21056E+01
rms(prec ) = 0.30367E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6674
1.8826 0.4832 0.4832 0.2441 0.2441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -4167.32759007
-Hartree energ DENC = -12079.55402135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 755.21419715
PAW double counting = 38262.36744469 -38617.55988842
entropy T*S EENTRO = 0.00119819
eigenvalues EBANDS = -1884.67186873
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 37.30996856 eV
energy without entropy = 37.30877037 energy(sigma->0) = 37.30956917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) : 0.3768545E+01 (-0.2227596E+01)
number of electron 170.0000117 magnetization
augmentation part 51.3862513 magnetization
Broyden mixing:
rms(total) = 0.14376E+01 rms(broyden)= 0.14275E+01
rms(prec ) = 0.21176E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6504
1.9558 0.7050 0.4026 0.4026 0.2607 0.1758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -4167.32759007
-Hartree energ DENC = -12051.87085942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 755.13821173
PAW double counting = 39551.25154958 -39910.95242816
entropy T*S EENTRO = -0.00021113
eigenvalues EBANDS = -1904.00065624
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 41.07851338 eV
energy without entropy = 41.07872451 energy(sigma->0) = 41.07858376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1308
total energy-change (2. order) : 0.1839986E+01 (-0.8415825E+00)
number of electron 170.0000116 magnetization
augmentation part 50.7878361 magnetization
Broyden mixing:
rms(total) = 0.10846E+01 rms(broyden)= 0.10820E+01
rms(prec ) = 0.12574E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6351
2.0390 0.8369 0.4641 0.4641 0.2366 0.2366 0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -4167.32759007
-Hartree energ DENC = -12052.72230009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 755.35042929
PAW double counting = 40366.60738975 -40728.63671034
entropy T*S EENTRO = 0.00427392
eigenvalues EBANDS = -1899.19749016
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 42.91849939 eV
energy without entropy = 42.91422546 energy(sigma->0) = 42.91707474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1500
total energy-change (2. order) : 0.4424488E+00 (-0.4420878E+00)
number of electron 170.0000105 magnetization
augmentation part 50.8100750 magnetization
Broyden mixing:
rms(total) = 0.71283E+00 rms(broyden)= 0.71023E+00
rms(prec ) = 0.80587E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6435
2.2405 0.9805 0.4591 0.4591 0.3203 0.3203 0.2042 0.1638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -4167.32759007
-Hartree energ DENC = -12038.91986656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 754.77308826
PAW double counting = 40875.94927755 -41240.27052499
entropy T*S EENTRO = 0.02186179
eigenvalues EBANDS = -1909.70579487
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 43.36094820 eV
energy without entropy = 43.33908640 energy(sigma->0) = 43.35366093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1506
total energy-change (2. order) : 0.4649251E-01 (-0.1737077E+00)
number of electron 170.0000114 magnetization
augmentation part 51.0102468 magnetization
Broyden mixing:
rms(total) = 0.82805E+00 rms(broyden)= 0.82534E+00
rms(prec ) = 0.97584E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6556
2.4093 0.8425 0.8425 0.4397 0.3890 0.3890 0.2153 0.2153 0.1578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -4167.32759007
-Hartree energ DENC = -12029.38555055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 754.19293148
PAW double counting = 41592.73815408 -41960.23686804
entropy T*S EENTRO = -0.02270011
eigenvalues EBANDS = -1915.39143317
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 43.40744071 eV
energy without entropy = 43.43014083 energy(sigma->0) = 43.41500742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1464
total energy-change (2. order) : 0.1765135E+00 (-0.1696818E+00)
number of electron 170.0000106 magnetization
augmentation part 50.9705036 magnetization
Broyden mixing:
rms(total) = 0.54719E+00 rms(broyden)= 0.54207E+00
rms(prec ) = 0.72349E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6609
2.5740 0.8529 0.7649 0.7649 0.4013 0.4013 0.2952 0.1995 0.1995 0.1555
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -4167.32759007
-Hartree energ DENC = -12027.84626629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 753.98995266
PAW double counting = 42038.42624969 -42407.58798653
entropy T*S EENTRO = 0.01290442
eigenvalues EBANDS = -1914.92380675
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 43.58395423 eV
energy without entropy = 43.57104981 energy(sigma->0) = 43.57965276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1620
total energy-change (2. order) :-0.1354341E+00 (-0.1918260E+00)
number of electron 170.0000127 magnetization
augmentation part 50.8561040 magnetization
Broyden mixing:
rms(total) = 0.86198E+00 rms(broyden)= 0.85947E+00
rms(prec ) = 0.10776E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6641
2.6831 1.0458 1.0458 0.6452 0.4454 0.4454 0.2879 0.2065 0.2065 0.1600
0.1340
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -4167.32759007
-Hartree energ DENC = -12029.43381670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 754.02798653
PAW double counting = 42288.39956309 -42658.31908484
entropy T*S EENTRO = -0.02355103
eigenvalues EBANDS = -1912.71548393
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 43.44852015 eV
energy without entropy = 43.47207118 energy(sigma->0) = 43.45637049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) : 0.2944081E+00 (-0.1841663E+00)
number of electron 170.0000108 magnetization
augmentation part 50.9476743 magnetization
Broyden mixing:
rms(total) = 0.23080E+00 rms(broyden)= 0.22686E+00
rms(prec ) = 0.27569E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6699
2.6823 1.1743 1.1743 0.5889 0.5889 0.4208 0.4208 0.2893 0.2074 0.2074
0.1578 0.1271
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -4167.32759007
-Hartree energ DENC = -12027.62541730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 753.89650610
PAW double counting = 42366.72839782 -42737.05091490
entropy T*S EENTRO = 0.01573878
eigenvalues EBANDS = -1913.73428932
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 43.74292821 eV
energy without entropy = 43.72718942 energy(sigma->0) = 43.73768195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) :-0.1026405E-01 (-0.9063994E-02)
number of electron 170.0000110 magnetization
augmentation part 50.9206018 magnetization
Broyden mixing:
rms(total) = 0.20922E+00 rms(broyden)= 0.20865E+00
rms(prec ) = 0.25745E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6681
2.6668 1.3006 1.3006 0.6615 0.6615 0.4235 0.4235 0.2969 0.2521 0.2055
0.2055 0.1578 0.1298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -4167.32759007
-Hartree energ DENC = -12028.42514153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 753.90267055
PAW double counting = 42291.06179701 -42661.17524939
entropy T*S EENTRO = 0.01918371
eigenvalues EBANDS = -1913.16350322
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 43.73266416 eV
energy without entropy = 43.71348045 energy(sigma->0) = 43.72626959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1380
total energy-change (2. order) : 0.1797553E-01 (-0.3691294E-02)
number of electron 170.0000109 magnetization
augmentation part 50.9257506 magnetization
Broyden mixing:
rms(total) = 0.13624E+00 rms(broyden)= 0.13607E+00
rms(prec ) = 0.17627E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7020
2.6090 1.9679 0.8978 0.8978 0.6943 0.6943 0.4248 0.4248 0.2818 0.2432
0.2031 0.2031 0.1577 0.1285
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -4167.32759007
-Hartree energ DENC = -12028.17835450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 753.86569028
PAW double counting = 42199.57997236 -42569.50013226
entropy T*S EENTRO = 0.01210837
eigenvalues EBANDS = -1913.54155159
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 43.75063969 eV
energy without entropy = 43.73853131 energy(sigma->0) = 43.74660356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1374
total energy-change (2. order) : 0.5243650E-02 (-0.1583803E-02)
number of electron 170.0000110 magnetization
augmentation part 50.9286620 magnetization
Broyden mixing:
rms(total) = 0.71673E-01 rms(broyden)= 0.71481E-01
rms(prec ) = 0.92552E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7115
2.5489 2.0320 1.0378 0.8872 0.8872 0.6091 0.6091 0.4222 0.4222 0.2819
0.2413 0.2035 0.2035 0.1577 0.1286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -4167.32759007
-Hartree energ DENC = -12027.21808136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 753.81301928
PAW double counting = 42076.73844943 -42446.42012653
entropy T*S EENTRO = 0.01000159
eigenvalues EBANDS = -1914.68028609
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 43.75588334 eV
energy without entropy = 43.74588175 energy(sigma->0) = 43.75254947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1380
total energy-change (2. order) :-0.3652262E-03 (-0.6776746E-03)
number of electron 170.0000111 magnetization
augmentation part 50.9238083 magnetization
Broyden mixing:
rms(total) = 0.35561E-01 rms(broyden)= 0.35243E-01
rms(prec ) = 0.42941E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7190
2.6002 2.1048 1.2948 0.9697 0.9697 0.6277 0.6277 0.4233 0.4233 0.2776
0.2608 0.2040 0.2040 0.2293 0.1577 0.1286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -4167.32759007
-Hartree energ DENC = -12027.76899190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 753.82195548
PAW double counting = 42041.38192899 -42411.00763728
entropy T*S EENTRO = 0.00817851
eigenvalues EBANDS = -1914.19282270
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 43.75551811 eV
energy without entropy = 43.74733960 energy(sigma->0) = 43.75279194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1278
total energy-change (2. order) :-0.3580638E-04 (-0.1337639E-03)
number of electron 170.0000111 magnetization
augmentation part 50.9198564 magnetization
Broyden mixing:
rms(total) = 0.12615E-01 rms(broyden)= 0.12524E-01
rms(prec ) = 0.15403E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7629
2.8100 2.0662 1.7709 1.0062 1.0062 0.6928 0.6413 0.6413 0.4246 0.4246
0.2832 0.2711 0.2373 0.2038 0.2038 0.1577 0.1286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -4167.32759007
-Hartree energ DENC = -12027.78217403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 753.81639988
PAW double counting = 42030.22999277 -42399.86951578
entropy T*S EENTRO = 0.00807534
eigenvalues EBANDS = -1914.16020289
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 43.75548230 eV
energy without entropy = 43.74740697 energy(sigma->0) = 43.75279053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1284
total energy-change (2. order) :-0.5041438E-03 (-0.1025891E-03)
number of electron 170.0000111 magnetization
augmentation part 50.9184079 magnetization
Broyden mixing:
rms(total) = 0.17751E-01 rms(broyden)= 0.17686E-01
rms(prec ) = 0.20665E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7875
2.8983 2.0757 2.0757 0.9701 0.9701 0.9974 0.6324 0.6324 0.5917 0.4244
0.4244 0.2826 0.2686 0.2038 0.2038 0.2368 0.1577 0.1286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = -4167.32759007
-Hartree energ DENC = -12027.72754587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 753.80965853
PAW double counting = 42025.64359502 -42395.31125516
entropy T*S EENTRO = 0.00713667
eigenvalues EBANDS = -1914.17951806
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 43.75497816 eV
energy without entropy = 43.74784149 energy(sigma->0) = 43.75259927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------