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 0.364 0.523 0.713- 2 1.33 7 1.43 11 1.47 12 1.55 9 2.02 3 3.11 3 3.22
2 0.443 0.489 0.782- 1 1.33 10 1.97 11 2.04 9 2.10 7 2.22 12 2.42 3 3.38
3 0.880 0.963 0.703- 10 1.81 9 1.89 7 2.04 12 2.18 11 2.35 1 3.11 1 3.22 2 3.38
4 0.870 0.957 0.309- 22 0.54 19 1.73 14 1.75 18 1.95 16 2.13 13 2.17 6 3.20
5 0.361 0.449 0.223- 8 1.99 18 1.99 14 2.10 6 2.28 16 2.35 13 2.39 19 2.57
6 0.398 0.495 0.346- 8 0.74 16 1.26 13 1.29 19 2.06 5 2.28 4 3.20
7 0.593 0.658 0.676- 11 1.34 1 1.43 3 2.04 2 2.22
8 0.355 0.361 0.329- 6 0.74 13 1.08 19 1.53 16 1.61 5 1.99
9 0.115 0.783 0.772- 3 1.89 1 2.02 2 2.10
10 0.721 0.181 0.773- 3 1.81 2 1.97
11 0.617 0.378 0.685- 7 1.34 1 1.47 2 2.04 3 2.35
12 0.216 0.263 0.680- 1 1.55 3 2.18 2 2.42
13 0.569 0.288 0.334- 19 0.97 8 1.08 6 1.29 4 2.17 5 2.39
14 0.054 0.135 0.240- 4 1.75 5 2.10
15 0.098 0.184 0.434- 21 0.50
16 0.202 0.665 0.330- 6 1.26 8 1.61 4 2.13 5 2.35
17 0.143 0.188 0.555-
18 0.662 0.739 0.237- 4 1.95 5 1.99
19 0.535 0.095 0.319- 13 0.97 8 1.53 4 1.73 6 2.06 5 2.57
20 0.543 0.296 0.916-
21 0.108 0.228 0.459- 15 0.50
22 0.771 0.930 0.322- 4 0.54
-----------------------------------------------------------------------------
| |
| 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)
0.364397140 0.522919300 0.713344600
0.442936790 0.489388100 0.782273990
0.879850970 0.962592780 0.702979510
0.870244970 0.956556470 0.309134240
0.361020160 0.448860150 0.222985860
0.397994820 0.495483200 0.345978830
0.592600280 0.657709390 0.676131900
0.354549030 0.360584330 0.328837690
0.114599210 0.782998240 0.771862520
0.720631200 0.180790240 0.772834410
0.616766760 0.378172070 0.684923150
0.215785990 0.262943020 0.679930180
0.569249030 0.288304760 0.333739250
0.054356990 0.134530950 0.240325910
0.097678210 0.184411620 0.434022430
0.202063080 0.665165210 0.330336530
0.142513130 0.188179190 0.554794340
0.661649620 0.738804060 0.236567460
0.535246870 0.095464540 0.318817400
0.543196210 0.296440760 0.915992620
0.108182400 0.228429480 0.458789150
0.770573530 0.929648600 0.321961170
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)
0.36439714 0.52291930 0.71334460
0.44293679 0.48938810 0.78227399
0.87985097 0.96259278 0.70297951
0.87024497 0.95655647 0.30913424
0.36102016 0.44886015 0.22298586
0.39799482 0.49548320 0.34597883
0.59260028 0.65770939 0.67613190
0.35454903 0.36058433 0.32883769
0.11459921 0.78299824 0.77186252
0.72063120 0.18079024 0.77283441
0.61676676 0.37817207 0.68492315
0.21578599 0.26294302 0.67993018
0.56924903 0.28830476 0.33373925
0.05435699 0.13453095 0.24032591
0.09767821 0.18441162 0.43402243
0.20206308 0.66516521 0.33033653
0.14251313 0.18817919 0.55479434
0.66164962 0.73880406 0.23656746
0.53524687 0.09546454 0.31881740
0.54319621 0.29644076 0.91599262
0.10818240 0.22842948 0.45878915
0.77057353 0.92964860 0.32196117
position of ions in cartesian coordinates (Angst):
1.72624764 2.47720991 13.10610913
2.09831117 2.31836356 14.37253227
4.16809160 4.56006190 12.91567382
4.12258539 4.53146627 5.67964920
1.71024997 2.12637172 4.09686569
1.88540892 2.34723770 6.35658601
2.80730753 3.11574696 12.42240913
1.67959448 1.70818533 6.04165596
0.54288740 3.70927407 14.18124483
3.41382456 0.85645218 14.19910113
2.92179067 1.79150320 12.58392865
1.02223650 1.24563208 12.49219401
2.69668635 1.36577749 6.13171114
0.25750374 0.63730943 4.41545027
0.46272805 0.87360764 7.97418994
0.95722737 3.15106719 6.06919378
0.67512318 0.89145563 10.19310326
3.13441290 3.49991431 4.34639717
2.53560894 0.45224130 5.85755557
2.57326711 1.40431992 16.82931257
0.51248924 1.08213212 8.42922294
3.65041487 4.40399642 5.91531531
--------------------------------------------------------------------------------------------------------
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 53161. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3217. 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 1356
Maximum index for augmentation-charges 936 (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 : 1302
total energy-change (2. order) : 0.2964655E+04 (-0.7534806E+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 = 6815.36022685
-Hartree energ DENC = -21924.46005228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 771.97105202
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.00371592
eigenvalues EBANDS = -218.47491009
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2964.65512971 eV
energy without entropy = 2964.65141380 energy(sigma->0) = 2964.65389107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) :-0.2157194E+04 (-0.2065884E+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 = 6815.36022685
-Hartree energ DENC = -21924.46005228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 771.97105202
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.00664261
eigenvalues EBANDS = -2375.65872450
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 807.46095677 eV
energy without entropy = 807.46759939 energy(sigma->0) = 807.46317098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1146
total energy-change (2. order) :-0.4590490E+03 (-0.4469070E+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 = 6815.36022685
-Hartree energ DENC = -21924.46005228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 771.97105202
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.00226649
eigenvalues EBANDS = -2834.71663277
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 348.41195761 eV
energy without entropy = 348.40969111 energy(sigma->0) = 348.41120211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1284
total energy-change (2. order) :-0.3948591E+02 (-0.3872654E+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 = 6815.36022685
-Hartree energ DENC = -21924.46005228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 771.97105202
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.00292765
eigenvalues EBANDS = -2874.20320508
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 308.92604645 eV
energy without entropy = 308.92311880 energy(sigma->0) = 308.92507056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) :-0.1693398E+01 (-0.1689752E+01)
number of electron 169.9999944 magnetization
augmentation part 57.1468368 magnetization
Broyden mixing:
rms(total) = 0.74829E+02 rms(broyden)= 0.74828E+02
rms(prec ) = 0.74859E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 6815.36022685
-Hartree energ DENC = -21924.46005228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 771.97105202
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.00101541
eigenvalues EBANDS = -2875.89469123
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 307.23264806 eV
energy without entropy = 307.23163265 energy(sigma->0) = 307.23230959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1500
total energy-change (2. order) : 0.4128851E+02 (-0.1805064E+02)
number of electron 169.9999841 magnetization
augmentation part 53.3402922 magnetization
Broyden mixing:
rms(total) = 0.46540E+02 rms(broyden)= 0.46539E+02
rms(prec ) = 0.46620E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.5470
2.5470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 6815.36022685
-Hartree energ DENC = -22183.70874889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 790.94961597
PAW double counting = 353972.16724171 -354272.28562240
entropy T*S EENTRO = -0.06607498
eigenvalues EBANDS = -2542.73598163
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 348.52115373 eV
energy without entropy = 348.58722871 energy(sigma->0) = 348.54317872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.3366992E+03 (-0.2198818E+03)
number of electron 170.0000186 magnetization
augmentation part 51.3076988 magnetization
Broyden mixing:
rms(total) = 0.98447E+01 rms(broyden)= 0.98406E+01
rms(prec ) = 0.14423E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6158
2.6352 0.5964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 6815.36022685
-Hartree energ DENC = -22525.27590076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 789.37391062
PAW double counting = 2074038.92051419 -2074479.87039157
entropy T*S EENTRO = -0.03112147
eigenvalues EBANDS = -2395.49580218
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 11.82193277 eV
energy without entropy = 11.85305424 energy(sigma->0) = 11.83230659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1722
total energy-change (2. order) : 0.2113133E+03 (-0.2182803E+03)
number of electron 170.0000113 magnetization
augmentation part 51.9227144 magnetization
Broyden mixing:
rms(total) = 0.30345E+02 rms(broyden)= 0.30344E+02
rms(prec ) = 0.31638E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0233
2.1438 0.5659 0.3603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 6815.36022685
-Hartree energ DENC = -22241.77552627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 782.46914351
PAW double counting = 2206440.38146909 -2206875.22370522
entropy T*S EENTRO = -0.00206996
eigenvalues EBANDS = -2466.91478958
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 223.13524551 eV
energy without entropy = 223.13731547 energy(sigma->0) = 223.13593550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1464
total energy-change (2. order) : 0.1158063E+03 (-0.1071817E+03)
number of electron 170.0000013 magnetization
augmentation part 54.5471903 magnetization
Broyden mixing:
rms(total) = 0.11970E+02 rms(broyden)= 0.11969E+02
rms(prec ) = 0.12192E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9099
2.1116 0.5719 0.5719 0.3842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 6815.36022685
-Hartree energ DENC = -22104.71483257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 781.41572606
PAW double counting = 1765563.21184220 -1765977.70705477
entropy T*S EENTRO = 0.01128801
eigenvalues EBANDS = -2507.47614006
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 338.94155281 eV
energy without entropy = 338.93026480 energy(sigma->0) = 338.93779014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1488
total energy-change (2. order) : 0.1516329E+02 (-0.2251348E+02)
number of electron 169.9999974 magnetization
augmentation part 53.8863931 magnetization
Broyden mixing:
rms(total) = 0.25599E+01 rms(broyden)= 0.25532E+01
rms(prec ) = 0.30785E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8558
2.1913 0.6448 0.6448 0.4586 0.3395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 6815.36022685
-Hartree energ DENC = -22110.65239662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 786.68884556
PAW double counting = 1616827.41083549 -1617230.13769060
entropy T*S EENTRO = -0.03784466
eigenvalues EBANDS = -2503.36763123
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 354.10484189 eV
energy without entropy = 354.14268655 energy(sigma->0) = 354.11745678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1464
total energy-change (2. order) : 0.4639894E+01 (-0.6145597E+01)
number of electron 170.0000007 magnetization
augmentation part 54.0851139 magnetization
Broyden mixing:
rms(total) = 0.28338E+01 rms(broyden)= 0.28315E+01
rms(prec ) = 0.32019E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7981
2.2908 0.7400 0.7400 0.4587 0.3679 0.1911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 6815.36022685
-Hartree energ DENC = -22168.53395903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 788.02656608
PAW double counting = 1648263.31837005 -1648667.23511407
entropy T*S EENTRO = 0.00597342
eigenvalues EBANDS = -2441.03782408
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 358.74473632 eV
energy without entropy = 358.73876290 energy(sigma->0) = 358.74274518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1464
total energy-change (2. order) : 0.9503592E+01 (-0.8843793E+00)
number of electron 169.9999997 magnetization
augmentation part 53.7430065 magnetization
Broyden mixing:
rms(total) = 0.21679E+01 rms(broyden)= 0.21676E+01
rms(prec ) = 0.25017E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9427
2.1654 1.6328 0.7968 0.7968 0.4894 0.3590 0.3590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 6815.36022685
-Hartree energ DENC = -22178.77416963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 789.93535867
PAW double counting = 1715099.13206036 -1715504.06953918
entropy T*S EENTRO = 0.00520246
eigenvalues EBANDS = -2422.18130810
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 368.24832853 eV
energy without entropy = 368.24312607 energy(sigma->0) = 368.24659437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) :-0.1348779E+02 (-0.4862308E+01)
number of electron 169.9999822 magnetization
augmentation part 51.8742087 magnetization
Broyden mixing:
rms(total) = 0.51743E+01 rms(broyden)= 0.51715E+01
rms(prec ) = 0.59651E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8165
2.1863 1.2590 0.8038 0.8038 0.3945 0.3945 0.3450 0.3450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 6815.36022685
-Hartree energ DENC = -22094.74035672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 790.65177408
PAW double counting = 1730361.85324140 -1730762.45729605
entropy T*S EENTRO = -0.04879302
eigenvalues EBANDS = -2524.69875859
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 354.76053504 eV
energy without entropy = 354.80932806 energy(sigma->0) = 354.77679938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1332
total energy-change (2. order) : 0.1893644E+02 (-0.2922299E+01)
number of electron 169.9999937 magnetization
augmentation part 53.3660938 magnetization
Broyden mixing:
rms(total) = 0.23425E+01 rms(broyden)= 0.23375E+01
rms(prec ) = 0.23688E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7607
2.2697 0.8350 0.8350 0.7635 0.7635 0.3444 0.3444 0.3453 0.3453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 6815.36022685
-Hartree energ DENC = -22113.83645881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 788.95469236
PAW double counting = 1709157.61668207 -1709561.64087002
entropy T*S EENTRO = -0.00984207
eigenvalues EBANDS = -2481.58795370
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.69697378 eV
energy without entropy = 373.70681585 energy(sigma->0) = 373.70025447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) :-0.8332360E+00 (-0.1097941E+01)
number of electron 169.9999940 magnetization
augmentation part 53.3700986 magnetization
Broyden mixing:
rms(total) = 0.23435E+01 rms(broyden)= 0.23413E+01
rms(prec ) = 0.26303E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7758
2.5080 0.9430 0.9430 0.7889 0.7889 0.4386 0.4386 0.3529 0.2782 0.2782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 6815.36022685
-Hartree energ DENC = -22116.08083212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 788.95710997
PAW double counting = 1724327.59959578 -1724731.63040580
entropy T*S EENTRO = -0.05890444
eigenvalues EBANDS = -2480.12354958
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 372.86373774 eV
energy without entropy = 372.92264219 energy(sigma->0) = 372.88337256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1560
total energy-change (2. order) :-0.1475802E+00 (-0.2954737E+00)
number of electron 169.9999923 magnetization
augmentation part 53.2570529 magnetization
Broyden mixing:
rms(total) = 0.17617E+01 rms(broyden)= 0.17591E+01
rms(prec ) = 0.21267E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7943
2.6691 1.0855 1.0855 0.7807 0.7807 0.7209 0.4055 0.4055 0.3427 0.2712
0.1902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 6815.36022685
-Hartree energ DENC = -22123.36890384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 789.08218206
PAW double counting = 1769613.25267057 -1770018.29664193
entropy T*S EENTRO = -0.04815289
eigenvalues EBANDS = -2472.10572038
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 372.71615753 eV
energy without entropy = 372.76431042 energy(sigma->0) = 372.73220849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1560
total energy-change (2. order) : 0.1058124E+01 (-0.1835582E+00)
number of electron 169.9999957 magnetization
augmentation part 53.5212339 magnetization
Broyden mixing:
rms(total) = 0.93275E+00 rms(broyden)= 0.93163E+00
rms(prec ) = 0.11264E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8182
2.9671 1.1962 0.9875 0.9875 0.7512 0.7512 0.5560 0.4168 0.4168 0.3412
0.2235 0.2235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 6815.36022685
-Hartree energ DENC = -22128.97059429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 789.10795641
PAW double counting = 1804076.73627313 -1804482.54682495
entropy T*S EENTRO = 0.00788074
eigenvalues EBANDS = -2464.76113376
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.77428122 eV
energy without entropy = 373.76640048 energy(sigma->0) = 373.77165430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.1258693E-01 (-0.5842800E-01)
number of electron 169.9999939 magnetization
augmentation part 53.3690901 magnetization
Broyden mixing:
rms(total) = 0.11823E+01 rms(broyden)= 0.11815E+01
rms(prec ) = 0.14775E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7974
2.8744 1.4649 1.0039 0.7344 0.7344 0.7658 0.7658 0.4289 0.4289 0.3906
0.3117 0.2535 0.2094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 6815.36022685
-Hartree energ DENC = -22120.57122532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 788.83567020
PAW double counting = 1823189.92597158 -1823595.70076536
entropy T*S EENTRO = -0.03942274
eigenvalues EBANDS = -2472.86408415
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.78686815 eV
energy without entropy = 373.82629089 energy(sigma->0) = 373.80000906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1344
total energy-change (2. order) : 0.3255249E+00 (-0.5119742E-01)
number of electron 169.9999962 magnetization
augmentation part 53.5683560 magnetization
Broyden mixing:
rms(total) = 0.14220E+01 rms(broyden)= 0.14213E+01
rms(prec ) = 0.15713E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7609
2.8608 1.5127 0.9599 0.6884 0.6884 0.7874 0.6710 0.6710 0.3871 0.3871
0.3077 0.3077 0.2120 0.2120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 6815.36022685
-Hartree energ DENC = -22115.83418950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 788.71825272
PAW double counting = 1814340.43610927 -1814745.68333932
entropy T*S EENTRO = 0.01586264
eigenvalues EBANDS = -2477.74102666
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.11239308 eV
energy without entropy = 374.09653045 energy(sigma->0) = 374.10710554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1452
total energy-change (2. order) : 0.1002112E+00 (-0.6279309E-02)
number of electron 169.9999963 magnetization
augmentation part 53.5876574 magnetization
Broyden mixing:
rms(total) = 0.12353E+01 rms(broyden)= 0.12353E+01
rms(prec ) = 0.13719E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7514
2.8696 1.3202 1.3202 0.6381 0.6381 0.7072 0.7072 0.6985 0.4093 0.4093
0.3860 0.3860 0.3231 0.2422 0.2160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 6815.36022685
-Hartree energ DENC = -22112.17852933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 788.63824767
PAW double counting = 1811841.94179672 -1812247.14687057
entropy T*S EENTRO = 0.02449030
eigenvalues EBANDS = -2481.26725449
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.21260424 eV
energy without entropy = 374.18811394 energy(sigma->0) = 374.20444081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1464
total energy-change (2. order) : 0.2256480E+00 (-0.3788838E-01)
number of electron 169.9999947 magnetization
augmentation part 53.4478762 magnetization
Broyden mixing:
rms(total) = 0.78643E+00 rms(broyden)= 0.78589E+00
rms(prec ) = 0.93795E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7608
2.8534 1.5851 0.9867 0.9867 0.7324 0.7324 0.7100 0.7100 0.4528 0.4528
0.4278 0.4278 0.3358 0.3358 0.2219 0.2219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 6815.36022685
-Hartree energ DENC = -22110.24900480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 788.72608946
PAW double counting = 1812078.16864206 -1812483.28463887
entropy T*S EENTRO = 0.00544361
eigenvalues EBANDS = -2483.12900318
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.43825223 eV
energy without entropy = 374.43280862 energy(sigma->0) = 374.43643769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) : 0.1203935E+00 (-0.5361809E-02)
number of electron 169.9999941 magnetization
augmentation part 53.3597295 magnetization
Broyden mixing:
rms(total) = 0.53068E+00 rms(broyden)= 0.53037E+00
rms(prec ) = 0.65121E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7969
2.9381 1.8928 1.0173 1.0173 0.9410 0.9410 0.6719 0.6719 0.4848 0.4848
0.5412 0.4157 0.4157 0.3330 0.3330 0.2238 0.2238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 6815.36022685
-Hartree energ DENC = -22108.06147241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 788.81455952
PAW double counting = 1808658.23624367 -1809063.08220994
entropy T*S EENTRO = -0.01498428
eigenvalues EBANDS = -2485.53421479
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.55864571 eV
energy without entropy = 374.57363000 energy(sigma->0) = 374.56364047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1476
total energy-change (2. order) :-0.1332010E+00 (-0.2689670E-01)
number of electron 169.9999925 magnetization
augmentation part 53.2164335 magnetization
Broyden mixing:
rms(total) = 0.88511E+00 rms(broyden)= 0.88454E+00
rms(prec ) = 0.11565E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7889
2.9587 1.9949 1.2201 1.2201 0.8917 0.8917 0.6748 0.6748 0.4910 0.4910
0.5209 0.4145 0.4145 0.3376 0.2815 0.2815 0.2207 0.2207
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 6815.36022685
-Hartree energ DENC = -22105.19343987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 788.95199358
PAW double counting = 1805671.45974801 -1806075.97942583
entropy T*S EENTRO = -0.01931676
eigenvalues EBANDS = -2488.99483840
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.42544468 eV
energy without entropy = 374.44476144 energy(sigma->0) = 374.43188360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------