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 0.020 0.451 0.004- 21 0.61 4 1.61 10 1.63 9 1.80 18 2.01 14 2.44 3 2.44 14 2.47
6 2.61 6 2.66 3 3.09
2 0.576 0.528 0.844- 7 1.36 12 2.20 8 2.52 6 2.70 3 3.23 3 3.25
3 0.872 0.030 0.937- 14 1.33 18 2.02 1 2.44 12 2.51 6 2.52 4 3.05 1 3.09 2 3.23
2 3.25 4 3.34
4 0.727 0.488 0.047- 1 1.61 6 1.79 10 1.91 9 2.18 3 3.05 3 3.34
5 0.186 0.032 0.156- 17 1.83 16 1.93 22 1.96 13 2.11 9 2.55
6 0.514 0.684 0.984- 4 1.79 10 1.86 9 2.27 18 2.33 14 2.36 3 2.52 1 2.61 1 2.66
2 2.70
7 0.532 0.809 0.835- 2 1.36
8 0.892 0.752 0.750- 20 0.94 2 2.52
9 0.281 0.460 0.075- 10 0.80 1 1.80 4 2.18 6 2.27 5 2.55
10 0.335 0.401 0.037- 9 0.80 21 1.23 1 1.63 6 1.86 4 1.91
11 0.072 0.483 0.658- 20 1.36
12 0.969 0.297 0.822- 2 2.20 3 2.51
13 0.251 0.627 0.200- 5 2.11
14 0.098 0.954 0.976- 18 0.97 3 1.33 6 2.36 1 2.44 1 2.47
15 0.121 0.862 0.366-
16 0.818 0.037 0.201- 5 1.93
17 0.174 0.996 0.255- 5 1.83
18 0.238 0.089 0.991- 14 0.97 1 2.01 3 2.02 6 2.33
19 0.659 0.464 0.205-
20 0.970 0.668 0.708- 8 0.94 11 1.36
21 0.141 0.439 0.993- 1 0.61 10 1.23
22 0.176 0.698 0.093- 5 1.96
-----------------------------------------------------------------------------
| |
| 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)
0.020031040 0.450646620 0.003930970
0.576143940 0.528338400 0.843825980
0.872297130 0.030221980 0.936874290
0.726962510 0.488311850 0.047364680
0.185505110 0.032170160 0.155691050
0.514202760 0.683751440 0.984291730
0.531525010 0.808787010 0.834685710
0.891782440 0.751559520 0.749636080
0.280794450 0.460331240 0.075394490
0.335316020 0.401254860 0.037058840
0.071577370 0.482683300 0.657670290
0.969107550 0.297235340 0.821681290
0.250850750 0.626934260 0.200236030
0.097705280 0.953511480 0.975666270
0.121082800 0.862040490 0.365722620
0.818287080 0.037192490 0.201386830
0.173587510 0.995658260 0.254971120
0.238419940 0.089200890 0.991475850
0.658977720 0.464336950 0.204925960
0.969741450 0.667989380 0.707774890
0.140890800 0.438725470 0.993438420
0.175858110 0.698314460 0.092859700
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)
0.02003104 0.45064662 0.00393097
0.57614394 0.52833840 0.84382598
0.87229713 0.03022198 0.93687429
0.72696251 0.48831185 0.04736468
0.18550511 0.03217016 0.15569105
0.51420276 0.68375144 0.98429173
0.53152501 0.80878701 0.83468571
0.89178244 0.75155952 0.74963608
0.28079445 0.46033124 0.07539449
0.33531602 0.40125486 0.03705884
0.07157737 0.48268330 0.65767029
0.96910755 0.29723534 0.82168129
0.25085075 0.62693426 0.20023603
0.09770528 0.95351148 0.97566627
0.12108280 0.86204049 0.36572262
0.81828708 0.03719249 0.20138683
0.17358751 0.99565826 0.25497112
0.23841994 0.08920089 0.99147585
0.65897772 0.46433695 0.20492596
0.96974145 0.66798938 0.70777489
0.14089080 0.43872547 0.99343842
0.17585811 0.69831446 0.09285970
position of ions in cartesian coordinates (Angst):
0.09489244 2.13483471 0.07222277
2.72934940 2.50288165 15.50341221
4.13230703 0.14316968 17.21296648
3.44381769 2.31326508 0.87021990
0.87878779 0.15239873 2.86047430
2.43591731 3.23911518 18.08415573
2.51797748 3.83144244 15.33548023
4.22461420 3.56034037 13.77288379
1.33019912 2.18071337 1.38520487
1.58848252 1.90085261 0.68087317
0.33908133 2.28660112 12.08321840
4.59092412 1.40808406 15.09655314
1.18834773 2.96995686 3.67888852
0.46285629 4.51704133 17.92568222
0.57360192 4.08371855 6.71933392
3.87644684 0.17619087 3.70003189
0.82233090 4.71670201 4.68452319
1.12945963 0.42256870 18.21614784
3.12175538 2.19968950 3.76505548
4.59392708 3.16444605 13.00377819
0.66743776 2.07836101 18.25220567
0.83308735 3.30810414 1.70608898
--------------------------------------------------------------------------------------------------------
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 53162. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3218. kBytes
fftplans : 2549. kBytes
grid : 6543. kBytes
one-center: 342. kBytes
wavefun : 10510. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 15 NGY = 15 NGZ = 59
(NGX = 48 NGY = 48 NGZ =180)
gives a total of 13275 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 170.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1355
Maximum index for augmentation-charges 940 (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 : 1230
total energy-change (2. order) : 0.2579660E+04 (-0.7330221E+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 = 24650.19639459
-Hartree energ DENC = -40347.04745584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 761.39429558
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.00939454
eigenvalues EBANDS = -5.12887284
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2579.66006424 eV
energy without entropy = 2579.66945878 energy(sigma->0) = 2579.66319575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1164
total energy-change (2. order) :-0.2017197E+04 (-0.1934147E+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 = 24650.19639459
-Hartree energ DENC = -40347.04745584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 761.39429558
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.01004365
eigenvalues EBANDS = -2022.32528845
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 562.46299953 eV
energy without entropy = 562.47304317 energy(sigma->0) = 562.46634741
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.4344816E+03 (-0.4193996E+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 = 24650.19639459
-Hartree energ DENC = -40347.04745584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 761.39429558
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.00287330
eigenvalues EBANDS = -2456.81980024
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 127.98140468 eV
energy without entropy = 127.97853138 energy(sigma->0) = 127.98044692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1236
total energy-change (2. order) :-0.3739929E+02 (-0.3632237E+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 = 24650.19639459
-Hartree energ DENC = -40347.04745584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 761.39429558
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.04486941
eigenvalues EBANDS = -2494.26108460
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 90.58211643 eV
energy without entropy = 90.53724702 energy(sigma->0) = 90.56715996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) :-0.1516235E+01 (-0.1508585E+01)
number of electron 169.9999954 magnetization
augmentation part 54.1929412 magnetization
Broyden mixing:
rms(total) = 0.92809E+01 rms(broyden)= 0.92781E+01
rms(prec ) = 0.96678E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 24650.19639459
-Hartree energ DENC = -40347.04745584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 761.39429558
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.04462981
eigenvalues EBANDS = -2495.77708043
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 89.06588100 eV
energy without entropy = 89.02125120 energy(sigma->0) = 89.05100440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1698
total energy-change (2. order) :-0.7090712E+02 (-0.2985695E+02)
number of electron 169.9999905 magnetization
augmentation part 49.7569601 magnetization
Broyden mixing:
rms(total) = 0.95711E+01 rms(broyden)= 0.95669E+01
rms(prec ) = 0.12553E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4957
0.4957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 24650.19639459
-Hartree energ DENC = -40268.72307297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 772.47140169
PAW double counting = 25054.20018338 -25337.78320189
entropy T*S EENTRO = -0.00365935
eigenvalues EBANDS = -2621.03978480
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 18.15875774 eV
energy without entropy = 18.16241709 energy(sigma->0) = 18.15997753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1674
total energy-change (2. order) : 0.8299300E+02 (-0.1845030E+02)
number of electron 169.9999999 magnetization
augmentation part 51.5112312 magnetization
Broyden mixing:
rms(total) = 0.50123E+01 rms(broyden)= 0.50072E+01
rms(prec ) = 0.61387E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8805
1.4985 0.2625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 24650.19639459
-Hartree energ DENC = -40431.45327519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 769.47775908
PAW double counting = 29314.17560689 -29617.23371648
entropy T*S EENTRO = -0.01422509
eigenvalues EBANDS = -2352.83728698
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 101.15175391 eV
energy without entropy = 101.16597900 energy(sigma->0) = 101.15649561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1500
total energy-change (2. order) :-0.2867563E+02 (-0.2505301E+02)
number of electron 169.9999922 magnetization
augmentation part 52.0711339 magnetization
Broyden mixing:
rms(total) = 0.43562E+01 rms(broyden)= 0.43512E+01
rms(prec ) = 0.61585E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8094
1.7109 0.4950 0.2221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 24650.19639459
-Hartree energ DENC = -40547.87434336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 766.07740807
PAW double counting = 43080.09470562 -43424.70157129
entropy T*S EENTRO = 0.01481269
eigenvalues EBANDS = -2220.17177707
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 72.47612635 eV
energy without entropy = 72.46131366 energy(sigma->0) = 72.47118879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) : 0.2886344E+02 (-0.1415564E+02)
number of electron 169.9999933 magnetization
augmentation part 51.7071916 magnetization
Broyden mixing:
rms(total) = 0.32383E+01 rms(broyden)= 0.32309E+01
rms(prec ) = 0.37211E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7343
1.9235 0.4414 0.2296 0.3428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 24650.19639459
-Hartree energ DENC = -40349.47193602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 767.78538597
PAW double counting = 47946.32951725 -48301.56889223
entropy T*S EENTRO = -0.00300659
eigenvalues EBANDS = -2380.76838967
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 101.33957040 eV
energy without entropy = 101.34257699 energy(sigma->0) = 101.34057260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1500
total energy-change (2. order) : 0.1500989E+02 (-0.4241243E+01)
number of electron 169.9999938 magnetization
augmentation part 51.7103950 magnetization
Broyden mixing:
rms(total) = 0.19132E+01 rms(broyden)= 0.19074E+01
rms(prec ) = 0.22784E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6957
2.0503 0.4378 0.4378 0.2259 0.3268
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 24650.19639459
-Hartree energ DENC = -40358.62684350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 767.63691091
PAW double counting = 51267.68984690 -51629.59195582
entropy T*S EENTRO = 0.02134017
eigenvalues EBANDS = -2349.81672838
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 116.34946196 eV
energy without entropy = 116.32812179 energy(sigma->0) = 116.34234857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1278
total energy-change (2. order) : 0.3024913E+01 (-0.1245821E+01)
number of electron 169.9999972 magnetization
augmentation part 51.9209323 magnetization
Broyden mixing:
rms(total) = 0.16505E+01 rms(broyden)= 0.16405E+01
rms(prec ) = 0.20418E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6655
2.0076 0.6078 0.6078 0.3047 0.2326 0.2326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 24650.19639459
-Hartree energ DENC = -40385.06690209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 767.41954027
PAW double counting = 52683.27850205 -53048.07711260
entropy T*S EENTRO = 0.00106754
eigenvalues EBANDS = -2317.21761141
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 119.37437544 eV
energy without entropy = 119.37330790 energy(sigma->0) = 119.37401959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.1446520E+01 (-0.4257858E+00)
number of electron 169.9999997 magnetization
augmentation part 51.4918101 magnetization
Broyden mixing:
rms(total) = 0.22582E+01 rms(broyden)= 0.22544E+01
rms(prec ) = 0.28356E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5881
1.9717 0.5091 0.5091 0.4870 0.2445 0.2445 0.1505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 24650.19639459
-Hartree energ DENC = -40349.45127173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 767.72534722
PAW double counting = 52288.45118456 -52651.75762890
entropy T*S EENTRO = -0.04696697
eigenvalues EBANDS = -2353.13666054
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 120.82089532 eV
energy without entropy = 120.86786229 energy(sigma->0) = 120.83655097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1308
total energy-change (2. order) : 0.5901119E+00 (-0.2020429E+01)
number of electron 169.9999976 magnetization
augmentation part 51.4150231 magnetization
Broyden mixing:
rms(total) = 0.12665E+01 rms(broyden)= 0.12611E+01
rms(prec ) = 0.15484E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5963
2.1341 0.6200 0.6200 0.5265 0.2710 0.2710 0.2396 0.0883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 24650.19639459
-Hartree energ DENC = -40352.29843169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 767.87515619
PAW double counting = 52137.64135017 -52500.36986650
entropy T*S EENTRO = -0.02867094
eigenvalues EBANDS = -2350.44542164
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 121.41100727 eV
energy without entropy = 121.43967820 energy(sigma->0) = 121.42056424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1320
total energy-change (2. order) : 0.4147994E+00 (-0.1937122E+00)
number of electron 169.9999975 magnetization
augmentation part 51.5722639 magnetization
Broyden mixing:
rms(total) = 0.95736E+00 rms(broyden)= 0.95418E+00
rms(prec ) = 0.12011E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6306
2.2451 0.7966 0.7966 0.6266 0.3414 0.3414 0.2141 0.2141 0.0994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 24650.19639459
-Hartree energ DENC = -40354.51924451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 767.56556442
PAW double counting = 53377.97542630 -53743.19422015
entropy T*S EENTRO = 0.01233677
eigenvalues EBANDS = -2345.05094783
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 121.82580668 eV
energy without entropy = 121.81346990 energy(sigma->0) = 121.82169442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1368
total energy-change (2. order) : 0.9942339E-01 (-0.4866576E-01)
number of electron 169.9999967 magnetization
augmentation part 51.4255470 magnetization
Broyden mixing:
rms(total) = 0.11065E+01 rms(broyden)= 0.11042E+01
rms(prec ) = 0.14328E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6821
2.4981 0.9552 0.9552 0.7682 0.4092 0.4092 0.3027 0.2132 0.2132 0.0965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 24650.19639459
-Hartree energ DENC = -40340.06939886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 767.49045976
PAW double counting = 54124.07282862 -54490.57698956
entropy T*S EENTRO = -0.03306124
eigenvalues EBANDS = -2357.99550033
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 121.92523006 eV
energy without entropy = 121.95829131 energy(sigma->0) = 121.93625048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1380
total energy-change (2. order) :-0.9091628E-01 (-0.5594440E-01)
number of electron 169.9999974 magnetization
augmentation part 51.4050320 magnetization
Broyden mixing:
rms(total) = 0.10770E+01 rms(broyden)= 0.10765E+01
rms(prec ) = 0.13483E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7100
2.7016 1.1281 1.1281 0.6465 0.6465 0.3665 0.3665 0.3039 0.2128 0.2128
0.0968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 24650.19639459
-Hartree energ DENC = -40336.31413873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 767.27784385
PAW double counting = 54791.85158170 -55159.60905563
entropy T*S EENTRO = -0.01284092
eigenvalues EBANDS = -2360.39596816
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 121.83431379 eV
energy without entropy = 121.84715470 energy(sigma->0) = 121.83859409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1332
total energy-change (2. order) : 0.5714673E+00 (-0.3381514E-01)
number of electron 169.9999980 magnetization
augmentation part 51.3836249 magnetization
Broyden mixing:
rms(total) = 0.61269E+00 rms(broyden)= 0.60975E+00
rms(prec ) = 0.75917E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7017
2.6734 1.5582 0.9123 0.6906 0.6906 0.4551 0.3058 0.3058 0.3036 0.2138
0.2138 0.0968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 24650.19639459
-Hartree energ DENC = -40332.32157019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 767.24054888
PAW double counting = 54851.66413546 -55219.38748546
entropy T*S EENTRO = -0.00948781
eigenvalues EBANDS = -2363.81725145
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 122.40578112 eV
energy without entropy = 122.41526892 energy(sigma->0) = 122.40894372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1332
total energy-change (2. order) : 0.1496984E+00 (-0.2227399E-01)
number of electron 169.9999976 magnetization
augmentation part 51.3704080 magnetization
Broyden mixing:
rms(total) = 0.43403E+00 rms(broyden)= 0.43193E+00
rms(prec ) = 0.49147E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6600
2.6728 1.5559 0.9008 0.6988 0.6988 0.4630 0.2658 0.2658 0.3086 0.0968
0.2289 0.2289 0.1951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 24650.19639459
-Hartree energ DENC = -40330.08422376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 767.24269636
PAW double counting = 54644.76184753 -55012.01563935
entropy T*S EENTRO = 0.01567561
eigenvalues EBANDS = -2366.40176857
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 122.55547951 eV
energy without entropy = 122.53980390 energy(sigma->0) = 122.55025431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1134
total energy-change (2. order) : 0.4407831E-01 (-0.1866204E-02)
number of electron 169.9999977 magnetization
augmentation part 51.3760576 magnetization
Broyden mixing:
rms(total) = 0.40749E+00 rms(broyden)= 0.40741E+00
rms(prec ) = 0.46706E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6337
2.6670 1.5397 0.9186 0.7012 0.7012 0.4447 0.2627 0.2627 0.3112 0.2690
0.2690 0.2139 0.2139 0.0968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 24650.19639459
-Hartree energ DENC = -40330.18949502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 767.25545162
PAW double counting = 54647.98654113 -55015.22776788
entropy T*S EENTRO = 0.01605820
eigenvalues EBANDS = -2366.27812192
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 122.59955782 eV
energy without entropy = 122.58349962 energy(sigma->0) = 122.59420508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1344
total energy-change (2. order) : 0.1844651E-01 (-0.2050528E-03)
number of electron 169.9999977 magnetization
augmentation part 51.3687950 magnetization
Broyden mixing:
rms(total) = 0.38145E+00 rms(broyden)= 0.38144E+00
rms(prec ) = 0.43079E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6972
2.7714 1.2395 1.2395 0.7772 0.7772 0.6793 0.6793 0.5367 0.3460 0.3460
0.0968 0.2966 0.2131 0.2131 0.2462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 24650.19639459
-Hartree energ DENC = -40329.67393071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 767.26050254
PAW double counting = 54650.88546890 -55018.11149155
entropy T*S EENTRO = 0.01898990
eigenvalues EBANDS = -2366.79842643
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 122.61800433 eV
energy without entropy = 122.59901443 energy(sigma->0) = 122.61167436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1320
total energy-change (2. order) : 0.1525374E-01 (-0.6527002E-02)
number of electron 169.9999978 magnetization
augmentation part 51.4034940 magnetization
Broyden mixing:
rms(total) = 0.33473E+00 rms(broyden)= 0.33408E+00
rms(prec ) = 0.42236E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7241
2.8139 1.5991 1.5991 0.7860 0.7860 0.6838 0.6838 0.4791 0.3746 0.3746
0.3631 0.2970 0.0968 0.2132 0.2132 0.2225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 24650.19639459
-Hartree energ DENC = -40328.38768457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 767.20680697
PAW double counting = 54752.39375414 -55119.68720766
entropy T*S EENTRO = 0.00336697
eigenvalues EBANDS = -2367.93266946
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 122.63325807 eV
energy without entropy = 122.62989110 energy(sigma->0) = 122.63213575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1296
total energy-change (2. order) : 0.7408372E-02 (-0.1047928E-01)
number of electron 169.9999984 magnetization
augmentation part 51.3301514 magnetization
Broyden mixing:
rms(total) = 0.21517E+00 rms(broyden)= 0.21144E+00
rms(prec ) = 0.25086E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7080
2.9345 1.6071 1.6071 0.8048 0.6860 0.6860 0.5986 0.5986 0.4666 0.3834
0.3834 0.0968 0.2877 0.2673 0.2125 0.2125 0.2039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 24650.19639459
-Hartree energ DENC = -40323.67709944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 767.19784259
PAW double counting = 54748.85962761 -55115.96494342
entropy T*S EENTRO = -0.00952546
eigenvalues EBANDS = -2372.80212712
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 122.64066644 eV
energy without entropy = 122.65019190 energy(sigma->0) = 122.64384160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1116
total energy-change (2. order) :-0.6066393E-02 (-0.4621742E-02)
number of electron 169.9999980 magnetization
augmentation part 51.3574673 magnetization
Broyden mixing:
rms(total) = 0.14036E+00 rms(broyden)= 0.13995E+00
rms(prec ) = 0.16289E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7200
2.6757 2.1039 1.3522 0.9435 0.7779 0.7779 0.7051 0.7051 0.4599 0.3716
0.3716 0.3427 0.3427 0.0968 0.2953 0.2125 0.2125 0.2136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.57168661
Ewald energy TEWEN = 24650.19639459
-Hartree energ DENC = -40324.55804912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 767.17409506
PAW double counting = 54758.55514043 -55125.68674345
entropy T*S EENTRO = -0.00273426
eigenvalues EBANDS = -2371.88400029
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 122.63460005 eV
energy without entropy = 122.63733431 energy(sigma->0) = 122.63551147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------