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 2023.05.24 16:34:23
running on 2 total cores
distrk: each k-point on 2 cores, 1 groups
distr: one band on NCORE= 1 cores, 2 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 = 250
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 = 2
POTCAR: PAW_PBE Sn_d 06Sep2000
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
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 0.435 0.544 0.332- 8 1.96 11 2.03 12 2.07 7 2.09 20 2.16 2 3.14
2 0.459 0.535 0.479- 10 1.97 9 1.97 12 2.06 7 2.06 1 3.14
3 0.961 0.028 0.410- 12 2.01 7 2.01 8 2.17 9 2.20 10 2.22 11 2.27
4 0.041 0.047 0.002- 16 2.01 13 2.01 15 2.20 17 2.22 18 2.22 14 2.24
5 0.541 0.548 0.931- 18 1.97 14 1.97 16 2.05 13 2.06 6 3.14
6 0.540 0.542 0.079- 17 1.98 15 2.01 13 2.07 16 2.08 19 2.09 5 3.14
7 0.650 0.740 0.405- 3 2.01 2 2.06 1 2.09
8 0.152 0.846 0.327- 1 1.96 3 2.17
9 0.166 0.825 0.492- 2 1.97 3 2.20
10 0.747 0.241 0.490- 2 1.97 3 2.22
11 0.747 0.250 0.329- 1 2.03 3 2.27
12 0.247 0.341 0.407- 3 2.01 2 2.06 1 2.07
13 0.738 0.342 0.005- 4 2.01 5 2.06 6 2.07
14 0.249 0.257 0.919- 5 1.97 4 2.24
15 0.233 0.250 0.084- 6 2.01 4 2.20
16 0.341 0.747 0.005- 4 2.01 5 2.05 6 2.08
17 0.834 0.839 0.083- 6 1.98 4 2.22
18 0.834 0.838 0.920- 5 1.97 4 2.22
19 0.546 0.399 0.173- 20 1.35 6 2.09
20 0.544 0.440 0.235- 19 1.35 1 2.16
21 0.732 0.249 0.269-
22 0.226 0.170 0.155-
LATTYP: Found a simple tetragonal cell.
ALAT = 4.7372700000
C/A-ratio = 4.4814635560
Lattice vectors:
A1 = ( 4.7372700000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 4.7372700000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 21.2299028600)
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 : 476.4357
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 21.229902860 0.000000000 0.000000000 0.047103371
length of vectors
4.737270000 4.737270000 21.229902860 0.211092042 0.211092042 0.047103371
position of ions in fractional coordinates (direct lattice)
0.434623070 0.544105920 0.331526220
0.459068530 0.535376230 0.479481930
0.961286510 0.028064320 0.410480510
0.041347050 0.046684270 0.001757100
0.540932010 0.548472020 0.931490220
0.540143980 0.541770710 0.079385050
0.650424390 0.739896460 0.405347660
0.152199400 0.845963210 0.326976920
0.165715190 0.825460350 0.491931360
0.747456240 0.240795780 0.490435080
0.746644890 0.250285300 0.328582680
0.247348340 0.341259840 0.406802860
0.737872020 0.342263750 0.004607560
0.249243230 0.256898020 0.919351140
0.233288890 0.250361790 0.084286730
0.340757970 0.747447740 0.004911370
0.833977110 0.839175210 0.083133130
0.834035550 0.837867280 0.920155050
0.546034960 0.399340220 0.172752790
0.543726800 0.439734720 0.235487580
0.731859020 0.249068600 0.268848970
0.225848620 0.169525770 0.154903310
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 0.047103371 0.000000000 0.000000000 1.000000000
Length of vectors
0.070364014 0.070364014 0.047103371
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 = 62208
max r-space proj IRMAX = 1489 max aug-charges IRDMAX= 6030
dimension x,y,z NGX = 24 NGY = 24 NGZ = 108
dimension x,y,z NGXF= 48 NGYF= 48 NGZF= 216
support grid NGXF= 48 NGYF= 48 NGZF= 216
ions per type = 6 14 2
NGX,Y,Z is equivalent to a cutoff of 8.42, 8.42, 8.46 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.84, 16.84, 16.91 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 34.62*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 250; 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. = 21.66 146.14
Fermi-wavevector in a.u.,A,eV,Ry = 1.161154 2.194262 18.344435 1.348278
Thomas-Fermi vector in A = 2.297729
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 : 476.44
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 21.229902860 0.000000000 0.000000000 0.047103371
length of vectors
4.737270000 4.737270000 21.229902860 0.211092042 0.211092042 0.047103371
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)
0.43462307 0.54410592 0.33152622
0.45906853 0.53537623 0.47948193
0.96128651 0.02806432 0.41048051
0.04134705 0.04668427 0.00175710
0.54093201 0.54847202 0.93149022
0.54014398 0.54177071 0.07938505
0.65042439 0.73989646 0.40534766
0.15219940 0.84596321 0.32697692
0.16571519 0.82546035 0.49193136
0.74745624 0.24079578 0.49043508
0.74664489 0.25028530 0.32858268
0.24734834 0.34125984 0.40680286
0.73787202 0.34226375 0.00460756
0.24924323 0.25689802 0.91935114
0.23328889 0.25036179 0.08428673
0.34075797 0.74744774 0.00491137
0.83397711 0.83917521 0.08313313
0.83403555 0.83786728 0.92015505
0.54603496 0.39934022 0.17275279
0.54372680 0.43973472 0.23548758
0.73185902 0.24906860 0.26884897
0.22584862 0.16952577 0.15490331
position of ions in cartesian coordinates (Angst):
2.05892683 2.57757665 7.03826945
2.17473158 2.53622175 10.17935480
4.55387375 0.13294826 8.71446135
0.19587214 0.22115599 0.03730306
2.56254098 2.59826005 19.77544689
2.55880787 2.56651413 1.68533690
3.08123595 3.50508930 8.60549145
0.72100965 4.00755614 6.94168825
0.78503760 3.91042855 10.44365499
3.54090202 1.14071462 10.41188911
3.53705844 1.18566904 6.97577838
1.17175587 1.61664000 8.63638520
3.49549898 1.62139579 0.09781805
1.18073248 1.21699528 19.51773540
1.10515246 1.18603140 1.78939909
1.61426251 3.54086176 0.10426791
3.95077474 3.97539955 1.76490827
3.95105159 3.96920353 19.53480233
2.58671503 1.89178244 3.66752495
2.57578066 2.08314210 4.99937845
3.46701378 1.17990521 5.70763752
1.06990589 0.80308934 3.28858222
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 8653
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 8678
k-point 3 : 0.0000 0.3333 0.0000 plane waves: 8678
k-point 4 : 0.3333 0.3333 0.0000 plane waves: 8643
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 8643
maximum and minimum number of plane-waves per node : 8678 8643
maximum number of plane-waves: 8678
maximum index in each direction:
IXMAX= 8 IYMAX= 7 IZMAX= 34
IXMIN= -8 IYMIN= -8 IZMIN= -34
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 140 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 97223. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3341. kBytes
fftplans : 8663. kBytes
grid : 18533. kBytes
one-center: 342. kBytes
wavefun : 36344. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 15 NGY = 15 NGZ = 69
(NGX = 48 NGY = 48 NGZ =216)
gives a total of 15525 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 1409
Maximum index for augmentation-charges 2841 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.227
Maximum number of real-space cells 4x 4x 1
Maximum number of reciprocal cells 2x 2x 7
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1036
total energy-change (2. order) : 0.2455767E+04 (-0.6560982E+04)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 288.67925498
Ewald energy TEWEN = 8946.37546026
-Hartree energ DENC = -25092.54056472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 733.83604329
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.00735694
eigenvalues EBANDS = 392.72640623
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2455.76736766 eV
energy without entropy = 2455.76001072 energy(sigma->0) = 2455.76491534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1156
total energy-change (2. order) :-0.2083488E+04 (-0.2014258E+04)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 288.67925498
Ewald energy TEWEN = 8946.37546026
-Hartree energ DENC = -25092.54056472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 733.83604329
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.02431914
eigenvalues EBANDS = -1690.77885766
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 372.27906597 eV
energy without entropy = 372.25474682 energy(sigma->0) = 372.27095959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.4693996E+03 (-0.4554571E+03)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 288.67925498
Ewald energy TEWEN = 8946.37546026
-Hartree energ DENC = -25092.54056472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 733.83604329
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.00645991
eigenvalues EBANDS = -2160.16059107
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -97.12052667 eV
energy without entropy = -97.12698659 energy(sigma->0) = -97.12267998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1208
total energy-change (2. order) :-0.4250198E+02 (-0.4180317E+02)
number of electron 170.0000000 magnetization
augmentation part 170.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 288.67925498
Ewald energy TEWEN = 8946.37546026
-Hartree energ DENC = -25092.54056472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 733.83604329
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.01351197
eigenvalues EBANDS = -2202.66962007
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.62250362 eV
energy without entropy = -139.63601558 energy(sigma->0) = -139.62700761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1264
total energy-change (2. order) :-0.1578556E+01 (-0.1571372E+01)
number of electron 170.0000247 magnetization
augmentation part 56.9141543 magnetization
Broyden mixing:
rms(total) = 0.28503E+01 rms(broyden)= 0.28460E+01
rms(prec ) = 0.30920E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 288.67925498
Ewald energy TEWEN = 8946.37546026
-Hartree energ DENC = -25092.54056472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 733.83604329
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.01324374
eigenvalues EBANDS = -2204.24790748
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.20105925 eV
energy without entropy = -141.21430299 energy(sigma->0) = -141.20547383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) : 0.2268805E+02 (-0.8693648E+01)
number of electron 170.0000203 magnetization
augmentation part 53.8405355 magnetization
Broyden mixing:
rms(total) = 0.11092E+01 rms(broyden)= 0.11065E+01
rms(prec ) = 0.11411E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8830
0.8830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 288.67925498
Ewald energy TEWEN = 8946.37546026
-Hartree energ DENC = -25273.87207389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.54710927
PAW double counting = 16341.50828823 -16573.35271809
entropy T*S EENTRO = -0.00089245
eigenvalues EBANDS = -2030.66624528
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -118.51300651 eV
energy without entropy = -118.51211405 energy(sigma->0) = -118.51270902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.1795700E-01 (-0.1060049E+01)
number of electron 170.0000208 magnetization
augmentation part 54.0083875 magnetization
Broyden mixing:
rms(total) = 0.66369E+00 rms(broyden)= 0.66358E+00
rms(prec ) = 0.68599E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3081
1.0606 1.5556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 288.67925498
Ewald energy TEWEN = 8946.37546026
-Hartree energ DENC = -25267.83929677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 746.47195070
PAW double counting = 17673.08010783 -17908.94305725
entropy T*S EENTRO = -0.00378277
eigenvalues EBANDS = -2031.62041097
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -118.53096350 eV
energy without entropy = -118.52718074 energy(sigma->0) = -118.52970258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) : 0.2630036E+00 (-0.1394463E+00)
number of electron 170.0000211 magnetization
augmentation part 54.1107480 magnetization
Broyden mixing:
rms(total) = 0.20729E+00 rms(broyden)= 0.20711E+00
rms(prec ) = 0.22396E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3935
2.3115 0.9346 0.9346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 288.67925498
Ewald energy TEWEN = 8946.37546026
-Hartree energ DENC = -25262.91537083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 745.76405228
PAW double counting = 18975.76794463 -19217.15255402
entropy T*S EENTRO = 0.01441001
eigenvalues EBANDS = -2030.06996770
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -118.26795993 eV
energy without entropy = -118.28236994 energy(sigma->0) = -118.27276327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1528
total energy-change (2. order) : 0.2167909E-01 (-0.2468735E-01)
number of electron 170.0000207 magnetization
augmentation part 53.9907013 magnetization
Broyden mixing:
rms(total) = 0.13166E+00 rms(broyden)= 0.13095E+00
rms(prec ) = 0.16063E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1612
2.3143 0.9316 0.9316 0.4673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 288.67925498
Ewald energy TEWEN = 8946.37546026
-Hartree energ DENC = -25279.88052996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 746.25840223
PAW double counting = 19582.97208923 -19826.11833457
entropy T*S EENTRO = -0.01371817
eigenvalues EBANDS = -2011.78771532
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -118.24628084 eV
energy without entropy = -118.23256267 energy(sigma->0) = -118.24170812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1480
total energy-change (2. order) : 0.1879622E-01 (-0.9776081E-02)
number of electron 170.0000210 magnetization
augmentation part 54.0408407 magnetization
Broyden mixing:
rms(total) = 0.61258E-01 rms(broyden)= 0.60226E-01
rms(prec ) = 0.72110E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1177
2.3767 0.9855 0.9855 0.9163 0.3245
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 288.67925498
Ewald energy TEWEN = 8946.37546026
-Hartree energ DENC = -25279.72720611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 746.27724813
PAW double counting = 19603.60009811 -19846.98875387
entropy T*S EENTRO = 0.01837671
eigenvalues EBANDS = -2011.73077331
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -118.22748462 eV
energy without entropy = -118.24586134 energy(sigma->0) = -118.23361019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.1637076E-02 (-0.3024740E-02)
number of electron 170.0000210 magnetization
augmentation part 54.0057326 magnetization
Broyden mixing:
rms(total) = 0.28965E-01 rms(broyden)= 0.28924E-01
rms(prec ) = 0.36037E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1841
2.3601 1.8715 0.8990 0.8990 0.7427 0.3325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 288.67925498
Ewald energy TEWEN = 8946.37546026
-Hartree energ DENC = -25285.91140879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 746.41512821
PAW double counting = 19633.78232874 -19877.41674914
entropy T*S EENTRO = 0.00690725
eigenvalues EBANDS = -2005.42557953
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -118.22584755 eV
energy without entropy = -118.23275480 energy(sigma->0) = -118.22814996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------