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 22:48:43
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 0.843 0.431 0.260- 9 2.13 10 2.21 15 2.40 5 3.22
2 0.631 0.524 0.848- 18 0.69 19 0.78 14 0.97 8 1.24 22 1.72 6 1.73 11 2.18 12 2.18
4 2.48
3 0.894 0.061 0.086- 13 1.25 17 1.80 5 1.83 16 1.94 5 3.17
4 0.301 0.863 0.906- 7 1.36 22 1.63 8 2.02 2 2.48 6 2.73 6 3.06
5 0.731 0.411 0.087- 17 1.14 3 1.83 13 2.16 16 2.40 16 2.55 3 3.17 1 3.22
6 0.843 0.797 0.817- 8 1.41 2 1.73 14 1.98 18 2.06 19 2.08 11 2.39 4 2.73 4 3.06
7 0.501 0.907 0.958- 4 1.36
8 0.700 0.739 0.882- 2 1.24 6 1.41 18 1.69 4 2.02
9 0.283 0.382 0.238- 10 1.14 15 1.72 1 2.13
10 0.199 0.441 0.182- 21 0.65 9 1.14 1 2.21
11 0.042 0.335 0.825- 14 1.62 18 1.66 2 2.18 6 2.39
12 0.939 0.452 0.934- 2 2.18
13 0.714 0.867 0.086- 3 1.25 5 2.16
14 0.712 0.401 0.811- 19 0.37 18 0.73 2 0.97 11 1.62 6 1.98
15 0.244 0.738 0.253- 9 1.72 1 2.40
16 0.247 0.264 0.095- 17 1.67 3 1.94 5 2.40 5 2.55
17 0.590 0.254 0.117- 5 1.14 16 1.67 3 1.80
18 0.713 0.404 0.851- 2 0.69 19 0.71 14 0.73 11 1.66 8 1.69 6 2.06
19 0.637 0.409 0.817- 14 0.37 18 0.71 2 0.78 6 2.08
20 0.263 0.560 0.025-
21 0.225 0.485 0.149- 10 0.65
22 0.364 0.525 0.911- 4 1.63 2 1.72
-----------------------------------------------------------------------------
| |
| 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)
0.843117380 0.430872290 0.259577680
0.631153460 0.523912310 0.847958080
0.893679050 0.061443260 0.085889360
0.300912280 0.862584750 0.905874270
0.730958230 0.411306600 0.086677980
0.842966970 0.797135250 0.816817610
0.501452990 0.906934870 0.957579230
0.699663210 0.739060020 0.882204110
0.282942340 0.381669440 0.238244850
0.199309080 0.441381780 0.181945420
0.041643530 0.335042300 0.825447150
0.938585110 0.451857880 0.934390320
0.714394190 0.866796680 0.085681670
0.711553040 0.400923700 0.811045710
0.244131490 0.737805720 0.252730430
0.247326410 0.264277630 0.094545670
0.589748590 0.253554960 0.116726390
0.713412320 0.403703290 0.850733810
0.636658410 0.408767360 0.817265200
0.262816410 0.560186970 0.025013560
0.224950150 0.485400370 0.148988040
0.363526840 0.524666240 0.911226480
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)
0.84311738 0.43087229 0.25957768
0.63115346 0.52391231 0.84795808
0.89367905 0.06144326 0.08588936
0.30091228 0.86258475 0.90587427
0.73095823 0.41130660 0.08667798
0.84296697 0.79713525 0.81681761
0.50145299 0.90693487 0.95757923
0.69966321 0.73906002 0.88220411
0.28294234 0.38166944 0.23824485
0.19930908 0.44138178 0.18194542
0.04164353 0.33504230 0.82544715
0.93858511 0.45185788 0.93439032
0.71439419 0.86679668 0.08568167
0.71155304 0.40092370 0.81104571
0.24413149 0.73780572 0.25273043
0.24732641 0.26427763 0.09454567
0.58974859 0.25355496 0.11672639
0.71341232 0.40370329 0.85073381
0.63665841 0.40876736 0.81726520
0.26281641 0.56018697 0.02501356
0.22495015 0.48540037 0.14898804
0.36352684 0.52466624 0.91122648
position of ions in cartesian coordinates (Angst):
3.99407467 2.04115837 4.76915842
2.98994435 2.48191407 15.57933029
4.23359895 0.29107331 1.57802460
1.42550272 4.08629686 16.64341055
3.46274649 1.94847042 1.59251372
3.99336214 3.77624491 15.00719391
2.37551821 4.29639535 17.59337337
3.31449353 3.50112686 16.20852438
1.34037426 1.80807119 4.37721545
0.94418093 2.09094466 3.34283953
0.19727665 1.58718584 15.16574238
4.44633108 2.14057278 17.16732910
3.38427816 4.10624991 1.57420876
3.37081887 1.89928382 14.90114818
1.15651678 3.49518490 4.64335554
1.17165198 1.25195449 1.73706490
2.79379830 1.20115831 2.14458595
3.37962678 1.91245148 15.63032812
3.01602279 1.93644135 15.01541738
1.24503229 2.65375693 0.45956813
1.06564960 2.29947261 2.73732150
1.72212479 2.48548564 16.74174542
--------------------------------------------------------------------------------------------------------
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 53159. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3215. 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 1354
Maximum index for augmentation-charges 933 (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 : 1464
total energy-change (2. order) : 0.3724842E+04 (-0.8278686E+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 = 32669.94492081
-Hartree energ DENC = -46436.35242757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 796.99984799
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.01192659
eigenvalues EBANDS = -826.01721544
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3724.84214967 eV
energy without entropy = 3724.83022308 energy(sigma->0) = 3724.83817414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.2212656E+04 (-0.2121357E+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 = 32669.94492081
-Hartree energ DENC = -46436.35242757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 796.99984799
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.02085852
eigenvalues EBANDS = -3038.64076365
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1512.18581635 eV
energy without entropy = 1512.20667487 energy(sigma->0) = 1512.19276919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1284
total energy-change (2. order) :-0.4861528E+03 (-0.4739817E+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 = 32669.94492081
-Hartree energ DENC = -46436.35242757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 796.99984799
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.01929265
eigenvalues EBANDS = -3524.79517865
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1026.03296721 eV
energy without entropy = 1026.05225987 energy(sigma->0) = 1026.03939810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1428
total energy-change (2. order) :-0.4517262E+02 (-0.4394080E+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 = 32669.94492081
-Hartree energ DENC = -46436.35242757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 796.99984799
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.01222351
eigenvalues EBANDS = -3569.97486623
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 980.86034878 eV
energy without entropy = 980.87257229 energy(sigma->0) = 980.86442329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1512
total energy-change (2. order) :-0.2017569E+01 (-0.1965531E+01)
number of electron 169.9999766 magnetization
augmentation part 57.0452437 magnetization
Broyden mixing:
rms(total) = 0.14464E+03 rms(broyden)= 0.14464E+03
rms(prec ) = 0.14466E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 32669.94492081
-Hartree energ DENC = -46436.35242757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 796.99984799
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.05521783
eigenvalues EBANDS = -3571.94944102
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 978.84277967 eV
energy without entropy = 978.89799750 energy(sigma->0) = 978.86118561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1812
total energy-change (2. order) : 0.1125969E+03 (-0.2220974E+02)
number of electron 169.9999726 magnetization
augmentation part 53.7906120 magnetization
Broyden mixing:
rms(total) = 0.77516E+02 rms(broyden)= 0.77515E+02
rms(prec ) = 0.77568E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1007
2.1007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 32669.94492081
-Hartree energ DENC = -47073.03025217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 817.57764413
PAW double counting = 1430049.09976330 -1430389.14281479
entropy T*S EENTRO = -0.04183865
eigenvalues EBANDS = -2751.80819648
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1091.43972324 eV
energy without entropy = 1091.48156189 energy(sigma->0) = 1091.45366946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1758
total energy-change (2. order) :-0.3217583E+03 (-0.2088060E+03)
number of electron 169.9999860 magnetization
augmentation part 52.1554004 magnetization
Broyden mixing:
rms(total) = 0.17025E+02 rms(broyden)= 0.17022E+02
rms(prec ) = 0.20669E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5355
0.7110 2.3600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 32669.94492081
-Hartree energ DENC = -46697.11989149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 820.02577198
PAW double counting = 6124886.55929026 -6125378.63234665
entropy T*S EENTRO = -0.01755275
eigenvalues EBANDS = -3299.91928573
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 769.68140352 eV
energy without entropy = 769.69895627 energy(sigma->0) = 769.68725444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) : 0.2796354E+03 (-0.2867593E+03)
number of electron 169.9999827 magnetization
augmentation part 53.5650211 magnetization
Broyden mixing:
rms(total) = 0.19765E+02 rms(broyden)= 0.19762E+02
rms(prec ) = 0.20930E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0805
2.2517 0.7942 0.1956
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 32669.94492081
-Hartree energ DENC = -46918.48679826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 811.50756749
PAW double counting = 6977641.64791716 -6978151.07752421
entropy T*S EENTRO = -0.00876264
eigenvalues EBANDS = -2773.05105660
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1049.31676084 eV
energy without entropy = 1049.32552348 energy(sigma->0) = 1049.31968172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1368
total energy-change (2. order) : 0.4381407E+02 (-0.8079288E+02)
number of electron 169.9999759 magnetization
augmentation part 54.7587224 magnetization
Broyden mixing:
rms(total) = 0.59499E+01 rms(broyden)= 0.59450E+01
rms(prec ) = 0.65231E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0597
2.3264 0.9532 0.4795 0.4795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 32669.94492081
-Hartree energ DENC = -46804.59875808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 809.92889153
PAW double counting = 6454732.72981289 -6455227.95310419
entropy T*S EENTRO = 0.01924696
eigenvalues EBANDS = -2855.78067870
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1093.13082831 eV
energy without entropy = 1093.11158135 energy(sigma->0) = 1093.12441266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1488
total energy-change (2. order) : 0.1336960E+01 (-0.1987015E+02)
number of electron 169.9999727 magnetization
augmentation part 53.8272971 magnetization
Broyden mixing:
rms(total) = 0.54795E+01 rms(broyden)= 0.54756E+01
rms(prec ) = 0.63482E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9635
2.3572 1.0314 0.5346 0.5346 0.3598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 32669.94492081
-Hartree energ DENC = -46785.56389856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 813.68447230
PAW double counting = 6568797.07217683 -6569287.60865315
entropy T*S EENTRO = -0.03119107
eigenvalues EBANDS = -2881.87053613
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1094.46778812 eV
energy without entropy = 1094.49897919 energy(sigma->0) = 1094.47818514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1512
total energy-change (2. order) : 0.8877964E+01 (-0.1103677E+02)
number of electron 169.9999784 magnetization
augmentation part 53.6913145 magnetization
Broyden mixing:
rms(total) = 0.43669E+01 rms(broyden)= 0.43613E+01
rms(prec ) = 0.45177E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8518
2.3578 0.9658 0.5437 0.5437 0.4506 0.2492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 32669.94492081
-Hartree energ DENC = -46793.34018076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 814.14097292
PAW double counting = 6796296.59148303 -6796793.31198742
entropy T*S EENTRO = -0.01829096
eigenvalues EBANDS = -2859.50166254
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1103.34575218 eV
energy without entropy = 1103.36404314 energy(sigma->0) = 1103.35184917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1368
total energy-change (2. order) : 0.2951646E+01 (-0.1196231E+01)
number of electron 169.9999776 magnetization
augmentation part 53.7292858 magnetization
Broyden mixing:
rms(total) = 0.35730E+01 rms(broyden)= 0.35727E+01
rms(prec ) = 0.36877E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8264
2.3552 0.9772 0.6074 0.6074 0.3762 0.4305 0.4305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 32669.94492081
-Hartree energ DENC = -46829.60855989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 814.70610098
PAW double counting = 6842586.73312957 -6843083.76496796
entropy T*S EENTRO = -0.04185556
eigenvalues EBANDS = -2820.51186662
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1106.29739843 eV
energy without entropy = 1106.33925399 energy(sigma->0) = 1106.31135028
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) : 0.8306635E+00 (-0.7369149E+00)
number of electron 169.9999786 magnetization
augmentation part 53.5433908 magnetization
Broyden mixing:
rms(total) = 0.30039E+01 rms(broyden)= 0.30034E+01
rms(prec ) = 0.31966E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8955
2.3150 1.3023 0.9440 0.9440 0.4625 0.4625 0.4324 0.3011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 32669.94492081
-Hartree energ DENC = -46841.09401756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 815.21249131
PAW double counting = 6877662.82787681 -6878158.95607273
entropy T*S EENTRO = -0.01946975
eigenvalues EBANDS = -2809.62816409
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1107.12806189 eV
energy without entropy = 1107.14753165 energy(sigma->0) = 1107.13455181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1596
total energy-change (2. order) : 0.2673454E+01 (-0.9524724E+00)
number of electron 169.9999763 magnetization
augmentation part 53.0233382 magnetization
Broyden mixing:
rms(total) = 0.23428E+01 rms(broyden)= 0.23410E+01
rms(prec ) = 0.24674E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8764
2.2821 1.3138 1.1186 1.1186 0.4726 0.4726 0.4474 0.3309 0.3309
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 32669.94492081
-Hartree energ DENC = -46923.52531109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 816.61547299
PAW double counting = 6915875.83777640 -6916368.69102224
entropy T*S EENTRO = -0.02777251
eigenvalues EBANDS = -2729.19304575
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1109.80151570 eV
energy without entropy = 1109.82928820 energy(sigma->0) = 1109.81077320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1512
total energy-change (2. order) : 0.6691609E+00 (-0.1209771E+01)
number of electron 169.9999770 magnetization
augmentation part 53.5683825 magnetization
Broyden mixing:
rms(total) = 0.13645E+01 rms(broyden)= 0.13612E+01
rms(prec ) = 0.14978E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8565
2.2764 1.5799 1.0770 1.0770 0.5003 0.5003 0.5691 0.4119 0.3088 0.2639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 32669.94492081
-Hartree energ DENC = -46921.10553167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 815.71575245
PAW double counting = 6929210.95452288 -6929704.17860497
entropy T*S EENTRO = 0.01093510
eigenvalues EBANDS = -2729.71181508
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1110.47067661 eV
energy without entropy = 1110.45974152 energy(sigma->0) = 1110.46703158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1572
total energy-change (2. order) : 0.5481010E+00 (-0.4581354E+00)
number of electron 169.9999758 magnetization
augmentation part 53.2027280 magnetization
Broyden mixing:
rms(total) = 0.10137E+01 rms(broyden)= 0.10109E+01
rms(prec ) = 0.11691E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8757
2.3196 1.7235 1.1746 1.1746 0.6809 0.6809 0.4752 0.4752 0.3366 0.3366
0.2549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 32669.94492081
-Hartree energ DENC = -46959.73909088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 816.30703502
PAW double counting = 6959173.08922553 -6959665.12670130
entropy T*S EENTRO = -0.02458059
eigenvalues EBANDS = -2692.27252811
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1111.01877757 eV
energy without entropy = 1111.04335816 energy(sigma->0) = 1111.02697110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) :-0.3334704E+00 (-0.8319538E+00)
number of electron 169.9999780 magnetization
augmentation part 53.5066305 magnetization
Broyden mixing:
rms(total) = 0.84263E+00 rms(broyden)= 0.83920E+00
rms(prec ) = 0.10518E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8747
2.4496 1.7529 1.2253 1.2253 0.7535 0.7535 0.4951 0.4951 0.4186 0.3517
0.3517 0.2247
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 32669.94492081
-Hartree energ DENC = -46933.71913406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 815.80719538
PAW double counting = 6977875.88387552 -6978368.93904508
entropy T*S EENTRO = -0.01609267
eigenvalues EBANDS = -2717.11690983
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1110.68530717 eV
energy without entropy = 1110.70139984 energy(sigma->0) = 1110.69067139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1266
total energy-change (2. order) : 0.2152097E+00 (-0.3721556E-01)
number of electron 169.9999778 magnetization
augmentation part 53.4620896 magnetization
Broyden mixing:
rms(total) = 0.75647E+00 rms(broyden)= 0.75632E+00
rms(prec ) = 0.97699E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9046
2.6900 1.9472 1.1894 1.1894 0.8289 0.8289 0.5661 0.5661 0.5175 0.5175
0.3416 0.3416 0.2352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 32669.94492081
-Hartree energ DENC = -46946.02457037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 816.02898522
PAW double counting = 6995288.42062771 -6995781.96438721
entropy T*S EENTRO = -0.01116455
eigenvalues EBANDS = -2704.33439181
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1110.90051690 eV
energy without entropy = 1110.91168145 energy(sigma->0) = 1110.90423842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1596
total energy-change (2. order) : 0.5215628E+00 (-0.4461678E-01)
number of electron 169.9999775 magnetization
augmentation part 53.3305134 magnetization
Broyden mixing:
rms(total) = 0.48446E+00 rms(broyden)= 0.48401E+00
rms(prec ) = 0.59585E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8813
2.6890 1.9085 1.2786 1.2786 0.8722 0.8722 0.5904 0.5904 0.4874 0.4874
0.3620 0.3451 0.3451 0.2318
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 32669.94492081
-Hartree energ DENC = -46966.11277916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 816.44628310
PAW double counting = 7015367.76938031 -7015861.48226917
entropy T*S EENTRO = -0.03329492
eigenvalues EBANDS = -2683.95065838
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1111.42207969 eV
energy without entropy = 1111.45537461 energy(sigma->0) = 1111.43317799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1284
total energy-change (2. order) : 0.4181865E-01 (-0.1080075E-01)
number of electron 169.9999773 magnetization
augmentation part 53.2935835 magnetization
Broyden mixing:
rms(total) = 0.31982E+00 rms(broyden)= 0.31942E+00
rms(prec ) = 0.42142E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8787
2.7414 1.9647 1.3132 1.3132 0.9267 0.9267 0.6137 0.6137 0.4856 0.4856
0.4375 0.4375 0.3435 0.3435 0.2338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 32669.94492081
-Hartree energ DENC = -46968.81264308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 816.45797506
PAW double counting = 7014729.13987550 -7015222.99981310
entropy T*S EENTRO = -0.03532992
eigenvalues EBANDS = -2681.07158403
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1111.46389833 eV
energy without entropy = 1111.49922825 energy(sigma->0) = 1111.47567497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.3296471E-01 (-0.5665178E-02)
number of electron 169.9999772 magnetization
augmentation part 53.2739378 magnetization
Broyden mixing:
rms(total) = 0.21945E+00 rms(broyden)= 0.21913E+00
rms(prec ) = 0.27456E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9014
2.7661 1.9748 1.3029 1.3029 0.9768 0.9768 0.7986 0.7986 0.5247 0.5247
0.5362 0.5362 0.4745 0.3471 0.3471 0.2334
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 32669.94492081
-Hartree energ DENC = -46973.36193258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 816.47157705
PAW double counting = 7015340.61225031 -7015834.43571575
entropy T*S EENTRO = -0.04610538
eigenvalues EBANDS = -2676.52862851
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1111.49686305 eV
energy without entropy = 1111.54296842 energy(sigma->0) = 1111.51223150
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----------------------------------------- Iteration 1( 22) ---------------------------------------