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 2023.05.23 20:30:29
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 0.427 0.555 0.327- 8 1.98 11 2.07 12 2.11 7 2.13 20 2.26 2 3.16
2 0.462 0.529 0.476- 10 1.97 9 1.98 7 2.03 12 2.03 1 3.16
3 0.969 0.019 0.413- 7 2.02 12 2.02 8 2.10 9 2.16 10 2.18 11 2.30
4 0.019 0.024 0.999- 16 2.02 13 2.02 17 2.11 18 2.16 14 2.19 15 2.26
5 0.530 0.538 0.937- 14 1.97 18 1.98 16 2.03 13 2.04 6 3.16
6 0.560 0.553 0.086- 17 1.97 15 2.06 13 2.10 16 2.14 19 2.18 5 3.16
7 0.647 0.742 0.404- 3 2.02 2 2.03 1 2.13
8 0.139 0.857 0.329- 1 1.98 3 2.10
9 0.171 0.819 0.493- 2 1.98 3 2.16
10 0.750 0.237 0.489- 2 1.97 3 2.18
11 0.739 0.251 0.333- 21 0.93 1 2.07 3 2.30
12 0.244 0.343 0.405- 3 2.02 2 2.03 1 2.11
13 0.740 0.344 0.008- 4 2.02 5 2.04 6 2.10
14 0.240 0.247 0.923- 5 1.97 4 2.19
15 0.236 0.265 0.077- 22 1.01 6 2.06 4 2.26
16 0.339 0.747 0.009- 4 2.02 5 2.03 6 2.14
17 0.847 0.853 0.082- 6 1.97 4 2.11
18 0.821 0.826 0.919- 5 1.98 4 2.16
19 0.472 0.377 0.178- 20 1.42 6 2.18
20 0.623 0.472 0.232- 19 1.42 1 2.26
21 0.764 0.223 0.290- 11 0.93
22 0.225 0.198 0.122- 15 1.01
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)
0.426719120 0.554752710 0.327235160
0.462124690 0.529223710 0.475964780
0.968522380 0.019172000 0.413061340
0.018890360 0.024309100 0.999043730
0.530221230 0.537941750 0.936840690
0.559779370 0.552655370 0.085665630
0.646702280 0.742312140 0.404177520
0.139067210 0.857076430 0.329335620
0.170735990 0.819228090 0.492641090
0.750384990 0.236706370 0.489129690
0.739198600 0.251056700 0.333024100
0.243632120 0.343235140 0.404835450
0.740332440 0.343658470 0.008390780
0.239511700 0.246871090 0.923464720
0.236156640 0.265090030 0.077102350
0.338864770 0.746966190 0.008865500
0.847320170 0.853329680 0.082308490
0.821083610 0.826454370 0.918986690
0.472067280 0.377321620 0.178458380
0.623357870 0.471616020 0.232022730
0.763708270 0.222517630 0.289914440
0.225452650 0.198322840 0.122166330
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)
0.42671912 0.55475271 0.32723516
0.46212469 0.52922371 0.47596478
0.96852238 0.01917200 0.41306134
0.01889036 0.02430910 0.99904373
0.53022123 0.53794175 0.93684069
0.55977937 0.55265537 0.08566563
0.64670228 0.74231214 0.40417752
0.13906721 0.85707643 0.32933562
0.17073599 0.81922809 0.49264109
0.75038499 0.23670637 0.48912969
0.73919860 0.25105670 0.33302410
0.24363212 0.34323514 0.40483545
0.74033244 0.34365847 0.00839078
0.23951170 0.24687109 0.92346472
0.23615664 0.26509003 0.07710235
0.33886477 0.74696619 0.00886550
0.84732017 0.85332968 0.08230849
0.82108361 0.82645437 0.91898669
0.47206728 0.37732162 0.17845838
0.62335787 0.47161602 0.23202273
0.76370827 0.22251763 0.28991444
0.22545265 0.19832284 0.12216633
position of ions in cartesian coordinates (Angst):
2.02148369 2.62801337 6.94717066
2.18920943 2.50707560 10.10468604
4.58815202 0.09082294 8.76925212
0.08948874 0.11515877 21.20960134
2.51180113 2.54837531 19.88903684
2.65182602 2.61807770 1.81867300
3.06360331 3.51653303 8.58064949
0.65879892 4.06020246 6.99176322
0.80882248 3.88090465 10.45872249
3.55477630 1.12134199 10.38417580
3.50178335 1.18932337 7.07006929
1.15415113 1.62599753 8.59461728
3.50715466 1.62800296 0.17813544
1.13463159 1.16949501 19.60506630
1.11873777 1.25580305 1.63687540
1.60529391 3.53858052 0.18821370
4.01398442 4.04245309 1.74740125
3.88969475 3.91513749 19.50999816
2.23631016 1.78747439 3.78865407
2.95301454 2.23417242 4.92582002
3.61789228 1.05412609 6.15485540
1.06803008 0.93950884 2.59357932
--------------------------------------------------------------------------------------------------------
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 97224. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3342. 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 1410
Maximum index for augmentation-charges 2838 (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) : 0.2465096E+04 (-0.6600224E+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 = 9473.42160681
-Hartree energ DENC = -25604.12829915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 734.56345496
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.00842249
eigenvalues EBANDS = 385.86849584
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2465.09634662 eV
energy without entropy = 2465.08792413 energy(sigma->0) = 2465.09353912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1172
total energy-change (2. order) :-0.2102063E+04 (-0.2025919E+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 = 9473.42160681
-Hartree energ DENC = -25604.12829915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 734.56345496
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = -0.01738957
eigenvalues EBANDS = -1716.16880937
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.03322935 eV
energy without entropy = 363.05061892 energy(sigma->0) = 363.03902587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1138
total energy-change (2. order) :-0.4651118E+03 (-0.4530897E+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 = 9473.42160681
-Hartree energ DENC = -25604.12829915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 734.56345496
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.00754347
eigenvalues EBANDS = -2181.30557551
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.07860375 eV
energy without entropy = -102.08614722 energy(sigma->0) = -102.08111824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) :-0.4130622E+02 (-0.4056365E+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 = 9473.42160681
-Hartree energ DENC = -25604.12829915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 734.56345496
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.01191166
eigenvalues EBANDS = -2222.61616178
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.38482184 eV
energy without entropy = -143.39673350 energy(sigma->0) = -143.38879239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1256
total energy-change (2. order) :-0.1741295E+01 (-0.1730286E+01)
number of electron 169.9999767 magnetization
augmentation part 56.9258819 magnetization
Broyden mixing:
rms(total) = 0.28547E+01 rms(broyden)= 0.28504E+01
rms(prec ) = 0.30926E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 288.67925498
Ewald energy TEWEN = 9473.42160681
-Hartree energ DENC = -25604.12829915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 734.56345496
PAW double counting = 14269.25296877 -14517.83836857
entropy T*S EENTRO = 0.01171685
eigenvalues EBANDS = -2224.35726236
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -145.12611722 eV
energy without entropy = -145.13783407 energy(sigma->0) = -145.13002284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1576
total energy-change (2. order) : 0.2282666E+02 (-0.8664845E+01)
number of electron 169.9999803 magnetization
augmentation part 53.9517553 magnetization
Broyden mixing:
rms(total) = 0.10938E+01 rms(broyden)= 0.10912E+01
rms(prec ) = 0.11249E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9060
0.9060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 288.67925498
Ewald energy TEWEN = 9473.42160681
-Hartree energ DENC = -25783.18652479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 748.44772423
PAW double counting = 16341.10014386 -16572.84780480
entropy T*S EENTRO = 0.00694050
eigenvalues EBANDS = -2053.18961141
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.29946014 eV
energy without entropy = -122.30640064 energy(sigma->0) = -122.30177364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1160
total energy-change (2. order) :-0.1539065E+00 (-0.1095264E+01)
number of electron 169.9999798 magnetization
augmentation part 54.0776579 magnetization
Broyden mixing:
rms(total) = 0.67406E+00 rms(broyden)= 0.67393E+00
rms(prec ) = 0.69535E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2816
1.1197 1.4435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 288.67925498
Ewald energy TEWEN = 9473.42160681
-Hartree energ DENC = -25782.53921752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.73040568
PAW double counting = 17741.89451238 -17977.66374736
entropy T*S EENTRO = 0.01398309
eigenvalues EBANDS = -2049.25897515
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.45336660 eV
energy without entropy = -122.46734970 energy(sigma->0) = -122.45802764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) : 0.1604844E+00 (-0.1798059E+00)
number of electron 169.9999797 magnetization
augmentation part 54.0472111 magnetization
Broyden mixing:
rms(total) = 0.28247E+00 rms(broyden)= 0.28180E+00
rms(prec ) = 0.32541E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2386
2.0001 0.9704 0.7452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 288.67925498
Ewald energy TEWEN = 9473.42160681
-Hartree energ DENC = -25782.70508326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.28533611
PAW double counting = 18979.95826867 -19221.11945166
entropy T*S EENTRO = -0.02482976
eigenvalues EBANDS = -2043.05679456
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.29288218 eV
energy without entropy = -122.26805242 energy(sigma->0) = -122.28460559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) : 0.3468083E-01 (-0.1359594E+00)
number of electron 169.9999798 magnetization
augmentation part 54.1385427 magnetization
Broyden mixing:
rms(total) = 0.18934E+00 rms(broyden)= 0.18826E+00
rms(prec ) = 0.21187E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1729
2.3342 0.9557 0.9557 0.4463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 288.67925498
Ewald energy TEWEN = 9473.42160681
-Hartree energ DENC = -25784.35606027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.39818043
PAW double counting = 19461.97704551 -19705.18338823
entropy T*S EENTRO = 0.01840704
eigenvalues EBANDS = -2039.48205809
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.25820135 eV
energy without entropy = -122.27660839 energy(sigma->0) = -122.26433703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1496
total energy-change (2. order) : 0.6902250E-01 (-0.2108466E-01)
number of electron 169.9999797 magnetization
augmentation part 54.0867712 magnetization
Broyden mixing:
rms(total) = 0.84229E-01 rms(broyden)= 0.84125E-01
rms(prec ) = 0.98925E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1196
2.3773 0.9369 0.9369 0.6734 0.6734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 288.67925498
Ewald energy TEWEN = 9473.42160681
-Hartree energ DENC = -25794.48120896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.75073749
PAW double counting = 19678.13655220 -19921.89389350
entropy T*S EENTRO = 0.01786393
eigenvalues EBANDS = -2029.08890228
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.18917884 eV
energy without entropy = -122.20704277 energy(sigma->0) = -122.19513349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) : 0.8056758E-02 (-0.9260954E-02)
number of electron 169.9999797 magnetization
augmentation part 54.0452444 magnetization
Broyden mixing:
rms(total) = 0.31556E-01 rms(broyden)= 0.31101E-01
rms(prec ) = 0.37508E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1487
2.3815 1.2924 0.9510 0.8309 0.8309 0.6052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 288.67925498
Ewald energy TEWEN = 9473.42160681
-Hartree energ DENC = -25801.07809466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.86948279
PAW double counting = 19701.43640162 -19945.37098590
entropy T*S EENTRO = 0.00901037
eigenvalues EBANDS = -2022.41660858
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.18112209 eV
energy without entropy = -122.19013246 energy(sigma->0) = -122.18412554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1216
total energy-change (2. order) :-0.2177703E-02 (-0.1726538E-02)
number of electron 169.9999797 magnetization
augmentation part 54.0410865 magnetization
Broyden mixing:
rms(total) = 0.17477E-01 rms(broyden)= 0.17469E-01
rms(prec ) = 0.23521E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2410
2.3331 2.3331 0.8462 0.8462 0.8646 0.8646 0.5995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 288.67925498
Ewald energy TEWEN = 9473.42160681
-Hartree energ DENC = -25805.78724673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.91411911
PAW double counting = 19699.69739909 -19943.81826220
entropy T*S EENTRO = 0.01062318
eigenvalues EBANDS = -2017.56960451
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.18329979 eV
energy without entropy = -122.19392296 energy(sigma->0) = -122.18684085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1272
total energy-change (2. order) : 0.7942990E-04 (-0.4556757E-03)
number of electron 169.9999797 magnetization
augmentation part 54.0361823 magnetization
Broyden mixing:
rms(total) = 0.13917E-01 rms(broyden)= 0.13848E-01
rms(prec ) = 0.19382E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2236
2.3966 2.3966 0.9467 0.9467 0.9214 0.9214 0.6297 0.6297
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 288.67925498
Ewald energy TEWEN = 9473.42160681
-Hartree energ DENC = -25811.74229183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.94633544
PAW double counting = 19685.53864417 -19929.83062987
entropy T*S EENTRO = 0.00706951
eigenvalues EBANDS = -2011.47202006
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.18322036 eV
energy without entropy = -122.19028987 energy(sigma->0) = -122.18557686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1272
total energy-change (2. order) : 0.2408263E-03 (-0.2011704E-03)
number of electron 169.9999797 magnetization
augmentation part 54.0405756 magnetization
Broyden mixing:
rms(total) = 0.77119E-02 rms(broyden)= 0.77030E-02
rms(prec ) = 0.12069E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2151
2.4361 2.4361 1.1075 1.1075 0.9303 0.8300 0.8300 0.6293 0.6293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 288.67925498
Ewald energy TEWEN = 9473.42160681
-Hartree energ DENC = -25813.83933322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.95051082
PAW double counting = 19682.58881674 -19926.92512898
entropy T*S EENTRO = 0.00887561
eigenvalues EBANDS = -2009.33639277
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.18297953 eV
energy without entropy = -122.19185514 energy(sigma->0) = -122.18593807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1290
total energy-change (2. order) :-0.2493973E-03 (-0.6590030E-04)
number of electron 169.9999797 magnetization
augmentation part 54.0424200 magnetization
Broyden mixing:
rms(total) = 0.35557E-02 rms(broyden)= 0.35254E-02
rms(prec ) = 0.72632E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3400
3.1610 2.4353 1.8718 0.9677 0.9677 1.0160 0.8496 0.8496 0.6407 0.6407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 288.67925498
Ewald energy TEWEN = 9473.42160681
-Hartree energ DENC = -25816.88397353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.96447095
PAW double counting = 19674.97994418 -19919.29453548
entropy T*S EENTRO = 0.00983416
eigenvalues EBANDS = -2006.32864150
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.18322893 eV
energy without entropy = -122.19306309 energy(sigma->0) = -122.18650698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1256
total energy-change (2. order) :-0.1053788E-02 (-0.5173771E-04)
number of electron 169.9999797 magnetization
augmentation part 54.0441148 magnetization
Broyden mixing:
rms(total) = 0.39717E-02 rms(broyden)= 0.39680E-02
rms(prec ) = 0.52254E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3864
3.6144 2.4171 2.2504 1.0648 1.0648 0.9560 0.9560 0.6361 0.6361 0.8271
0.8271
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 288.67925498
Ewald energy TEWEN = 9473.42160681
-Hartree energ DENC = -25821.19145835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.98015606
PAW double counting = 19666.67957634 -19910.95584013
entropy T*S EENTRO = 0.00984930
eigenvalues EBANDS = -2002.07623822
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.18428272 eV
energy without entropy = -122.19413202 energy(sigma->0) = -122.18756582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1224
total energy-change (2. order) :-0.7781983E-03 (-0.1321772E-04)
number of electron 169.9999797 magnetization
augmentation part 54.0431355 magnetization
Broyden mixing:
rms(total) = 0.22647E-02 rms(broyden)= 0.22626E-02
rms(prec ) = 0.29577E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4271
4.0529 2.3817 2.3817 1.1835 1.1835 1.0649 1.0649 0.8559 0.8559 0.6377
0.6377 0.8254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 288.67925498
Ewald energy TEWEN = 9473.42160681
-Hartree energ DENC = -25822.91554898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.99080043
PAW double counting = 19667.03342659 -19911.27182277
entropy T*S EENTRO = 0.00959041
eigenvalues EBANDS = -2000.40117886
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.18506092 eV
energy without entropy = -122.19465132 energy(sigma->0) = -122.18825772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 986
total energy-change (2. order) :-0.6328225E-03 (-0.4387054E-05)
number of electron 169.9999797 magnetization
augmentation part 54.0428322 magnetization
Broyden mixing:
rms(total) = 0.11616E-02 rms(broyden)= 0.11610E-02
rms(prec ) = 0.15250E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5887
5.6930 2.5943 2.2731 2.2731 1.0468 1.0468 0.9805 0.9805 0.8371 0.8371
0.6368 0.6368 0.8176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 288.67925498
Ewald energy TEWEN = 9473.42160681
-Hartree energ DENC = -25824.05380176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.99520911
PAW double counting = 19670.01860534 -19914.23991516
entropy T*S EENTRO = 0.00968591
eigenvalues EBANDS = -1999.28514945
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.18569374 eV
energy without entropy = -122.19537965 energy(sigma->0) = -122.18892237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 874
total energy-change (2. order) :-0.2792240E-03 (-0.2508239E-05)
number of electron 169.9999797 magnetization
augmentation part 54.0430350 magnetization
Broyden mixing:
rms(total) = 0.49270E-03 rms(broyden)= 0.48904E-03
rms(prec ) = 0.61002E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6691
6.9663 2.8858 2.4497 1.9590 1.2994 1.0689 1.0689 0.9393 0.9393 0.8479
0.8479 0.6360 0.6360 0.8229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 288.67925498
Ewald energy TEWEN = 9473.42160681
-Hartree energ DENC = -25824.72951090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.99474585
PAW double counting = 19671.16464527 -19915.38450746
entropy T*S EENTRO = 0.00950973
eigenvalues EBANDS = -1998.61052773
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.18597296 eV
energy without entropy = -122.19548269 energy(sigma->0) = -122.18914287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.7138955E-04 (-0.8542969E-06)
number of electron 169.9999797 magnetization
augmentation part 54.0431285 magnetization
Broyden mixing:
rms(total) = 0.47210E-03 rms(broyden)= 0.47160E-03
rms(prec ) = 0.54495E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6897
7.4162 3.1202 2.4644 1.8069 1.8069 0.9970 0.9970 1.0219 1.0219 0.8211
0.8211 0.6364 0.6364 0.9643 0.8130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 288.67925498
Ewald energy TEWEN = 9473.42160681
-Hartree energ DENC = -25824.87122566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.99468666
PAW double counting = 19671.60407885 -19915.82419783
entropy T*S EENTRO = 0.00949870
eigenvalues EBANDS = -1998.46855735
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.18604435 eV
energy without entropy = -122.19554305 energy(sigma->0) = -122.18921059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.2375074E-04 (-0.2616414E-06)
number of electron 169.9999797 magnetization
augmentation part 54.0431600 magnetization
Broyden mixing:
rms(total) = 0.21507E-03 rms(broyden)= 0.21404E-03
rms(prec ) = 0.23281E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7228
7.8598 3.2623 2.5220 2.1758 1.9567 1.0450 1.0450 1.0045 1.0045 0.9744
0.9744 0.8340 0.8340 0.6364 0.6364 0.7996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 288.67925498
Ewald energy TEWEN = 9473.42160681
-Hartree energ DENC = -25824.88261705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.99468070
PAW double counting = 19671.73359855 -19915.95550872
entropy T*S EENTRO = 0.00956755
eigenvalues EBANDS = -1998.45546139
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.18606810 eV
energy without entropy = -122.19563565 energy(sigma->0) = -122.18925729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.1006761E-04 (-0.2449260E-06)
number of electron 169.9999797 magnetization
augmentation part 54.0431948 magnetization
Broyden mixing:
rms(total) = 0.15003E-03 rms(broyden)= 0.14909E-03
rms(prec ) = 0.17963E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6894
7.9225 3.3897 2.6008 2.2800 1.9398 1.1463 1.1463 0.9361 0.9361 1.0056
1.0056 0.8286 0.8286 0.6367 0.6367 0.7401 0.7401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 288.67925498
Ewald energy TEWEN = 9473.42160681
-Hartree energ DENC = -25824.88670324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.99447042
PAW double counting = 19671.64806833 -19915.87174382
entropy T*S EENTRO = 0.00959358
eigenvalues EBANDS = -1998.44943572
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.18607817 eV
energy without entropy = -122.19567175 energy(sigma->0) = -122.18927603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1620734E-05 (-0.7711618E-07)
number of electron 169.9999797 magnetization
augmentation part 54.0431948 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 288.67925498
Ewald energy TEWEN = 9473.42160681
-Hartree energ DENC = -25824.88452240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 747.99433400
PAW double counting = 19671.64711232 -19915.87108511
entropy T*S EENTRO = 0.00958077
eigenvalues EBANDS = -1998.45117165
atomic energy EATOM = 17435.26881048
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.18607979 eV
energy without entropy = -122.19566057 energy(sigma->0) = -122.18927338
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 288.67925 288.67925 288.67925
Ewald 17061.06512 16994.00635-24581.67187 50.93331 -3.34409 6.89846
Hartree 22093.45046 22049.93031-18318.48012 23.01328 -7.63197 -2.55301
E(xc) -852.77698 -852.84525 -851.71446 0.12141 -0.02749 0.12988
Local -42243.28949-42138.48738 39889.74855 -66.48788 18.42770 6.82816
n-local 16.68596 15.82180 7.57234 1.09765 0.59494 -2.38312
augment 1192.35118 1192.99964 1190.04634 -0.76481 -0.93260 -0.58613
Kinetic 2433.46326 2439.45607 2364.74564 -7.97140 -5.74041 -6.20939
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.3712474 -10.4392078 -11.0743177 -0.0584269 1.3460763 2.1248627
in kB -34.8768532 -35.1053933 -37.2411667 -0.1964802 4.5266402 7.1455749
external PRESSURE = -35.7411378 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
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
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.627E+02 -.288E+02 0.231E+01 -.650E+02 0.323E+02 -.163E+01 0.250E+01 -.328E+01 -.938E+00 -.844E-03 0.373E-03 0.101E-01
-.176E+02 0.155E+02 -.260E+04 0.176E+02 -.154E+02 0.260E+04 -.397E-01 -.765E-01 0.524E+01 -.960E-04 0.413E-04 0.255E-02
0.917E+01 -.640E+01 -.145E+04 -.710E+01 0.418E+01 0.145E+04 -.205E+01 0.218E+01 0.730E+00 0.925E-04 -.126E-03 0.575E-02
-.120E+02 -.836E-01 0.146E+04 0.102E+02 -.220E+01 -.146E+04 0.182E+01 0.222E+01 -.934E+00 -.884E-04 -.216E-03 -.448E-02
0.144E+02 0.107E+02 0.260E+04 -.149E+02 -.108E+02 -.260E+04 0.353E+00 0.568E-01 -.527E+01 -.531E-04 0.322E-04 -.224E-02
-.216E+02 -.626E+02 0.568E+01 0.245E+02 0.656E+02 -.658E+01 -.278E+01 -.289E+01 0.104E+01 0.708E-03 0.640E-03 -.750E-02
-.400E+02 -.517E+02 -.523E+03 0.397E+02 0.542E+02 0.518E+03 0.228E+00 -.252E+01 0.436E+01 -.103E-03 -.999E-04 0.300E-02
0.635E+02 -.717E+02 0.800E+02 -.738E+02 0.833E+02 -.949E+02 0.104E+02 -.118E+02 0.146E+02 -.232E-03 0.229E-03 0.347E-02
0.628E+02 -.629E+02 -.122E+04 -.739E+02 0.741E+02 0.124E+04 0.111E+02 -.112E+02 -.188E+02 0.406E-03 -.411E-03 0.692E-04
-.592E+02 0.606E+02 -.119E+04 0.707E+02 -.724E+02 0.121E+04 -.115E+02 0.118E+02 -.174E+02 -.374E-03 0.388E-03 0.178E-03
-.705E+02 0.759E+02 -.768E+02 0.722E+02 -.765E+02 0.108E+03 -.215E+01 0.103E+01 -.282E+02 0.281E-03 -.249E-03 0.359E-02
0.523E+02 0.393E+02 -.535E+03 -.552E+02 -.390E+02 0.531E+03 0.293E+01 -.259E+00 0.307E+01 0.132E-03 0.809E-04 0.295E-02
-.470E+02 0.425E+02 0.537E+03 0.492E+02 -.429E+02 -.533E+03 -.229E+01 0.477E+00 -.341E+01 -.703E-04 0.655E-04 -.226E-02
0.595E+02 0.602E+02 0.119E+04 -.711E+02 -.716E+02 -.121E+04 0.116E+02 0.115E+02 0.170E+02 0.255E-03 0.243E-03 -.541E-03
0.822E+02 0.576E+02 0.660E+02 -.889E+02 -.518E+02 -.910E+02 0.653E+01 -.615E+01 0.262E+02 -.223E-03 -.204E-03 -.267E-02
0.380E+02 -.515E+02 0.516E+03 -.376E+02 0.532E+02 -.511E+03 -.683E-01 -.180E+01 -.514E+01 0.420E-04 -.481E-04 -.231E-02
-.720E+02 -.714E+02 -.717E+02 0.828E+02 0.829E+02 0.857E+02 -.109E+02 -.115E+02 -.137E+02 0.189E-03 0.141E-03 -.246E-02
-.622E+02 -.620E+02 0.122E+04 0.735E+02 0.732E+02 -.124E+04 -.114E+02 -.112E+02 0.194E+02 -.231E-03 -.231E-03 -.446E-03
0.106E+03 0.110E+03 -.339E+02 -.127E+03 -.130E+03 0.204E+02 0.211E+02 0.208E+02 0.132E+02 -.119E-02 -.455E-03 -.174E-02
-.140E+03 -.592E+02 0.822E+01 0.168E+03 0.669E+02 0.750E+01 -.283E+02 -.752E+01 -.155E+02 0.108E-02 0.968E-03 0.227E-02
-.276E+02 0.336E+02 0.863E+02 0.296E+02 -.359E+02 -.985E+02 -.118E+01 0.136E+01 0.946E+01 0.130E-03 -.142E-03 0.428E-03
0.222E+02 0.392E+02 -.798E+02 -.231E+02 -.416E+02 0.856E+02 0.436E+00 0.226E+01 -.692E+01 -.103E-03 -.144E-03 -.171E-03
-----------------------------------------------------------------------------------------------
0.381E+01 0.167E+02 0.178E+01 -.117E-12 -.142E-12 0.881E-12 -.378E+01 -.167E+02 -.181E+01 -.301E-03 0.876E-03 0.753E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.02148 2.62801 6.94717 0.257239 0.218495 -0.250328
2.18921 2.50708 10.10469 -0.021788 -0.003806 0.160369
4.58815 0.09082 8.76925 0.017527 -0.044478 0.105634
0.08949 0.11516 21.20960 0.034103 -0.068773 -0.054739
2.51180 2.54838 19.88904 -0.150088 -0.094845 -0.000959
2.65183 2.61808 1.81867 0.143989 0.118445 0.135844
3.06360 3.51653 8.58065 -0.112871 -0.043167 -0.272056
0.65880 4.06020 6.99176 0.118931 -0.178854 -0.217636
0.80882 3.88090 10.45872 0.004572 -0.021029 -0.093364
3.55478 1.12134 10.38418 0.026697 -0.038322 -0.062169
3.50178 1.18932 7.07007 -0.472900 0.395353 3.138495
1.15415 1.62600 8.59462 0.029467 0.113430 -0.282087
3.50715 1.62800 0.17814 -0.081198 0.139283 -0.012946
1.13463 1.16950 19.60507 -0.022985 -0.033186 0.018839
1.11874 1.25580 1.63688 -0.160811 -0.396980 1.174141
1.60529 3.53858 0.18821 0.261127 -0.055814 0.099344
4.01398 4.04245 1.74740 -0.080326 -0.023268 0.239065
3.88969 3.91514 19.51000 -0.076638 -0.072359 0.150598
2.23631 1.78747 3.78865 0.401413 0.843609 -0.331234
2.95301 2.23417 4.92582 -0.522469 0.228116 0.245171
3.61789 1.05413 6.15486 0.842678 -0.873023 -2.719671
1.06803 0.93951 2.59358 -0.435670 -0.108825 -1.170309
-----------------------------------------------------------------------------------
total drift: 0.031277 -0.016235 -0.021115
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -122.1860797917 eV
energy without entropy= -122.1956605655 energy(sigma->0) = -122.18927338
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 14.8 %
volume of typ 2: 4.8 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.872 0.798 10.103 11.773
2 0.884 0.895 10.118 11.898
3 0.783 0.810 10.152 11.745
4 0.780 0.814 10.155 11.750
5 0.883 0.893 10.116 11.891
6 0.861 0.819 10.118 11.798
7 1.259 2.865 0.003 4.127
8 1.275 2.780 0.003 4.059
9 1.279 2.754 0.003 4.036
10 1.277 2.759 0.003 4.039
11 1.253 2.927 0.010 4.190
12 1.260 2.865 0.003 4.128
13 1.259 2.868 0.003 4.131
14 1.276 2.759 0.003 4.038
15 1.253 2.888 0.008 4.150
16 1.260 2.861 0.003 4.124
17 1.272 2.785 0.003 4.061
18 1.279 2.753 0.004 4.036
19 1.293 2.705 0.015 4.013
20 1.295 2.698 0.015 4.008
21 0.164 0.008 0.001 0.172
22 0.142 0.005 0.000 0.148
--------------------------------------------------
tot 23.16 44.31 60.84 128.31
total amount of memory used by VASP MPI-rank0 97224. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3342. kBytes
fftplans : 8663. kBytes
grid : 18533. kBytes
one-center: 342. kBytes
wavefun : 36344. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 133.415
User time (sec): 110.439
System time (sec): 22.976
Elapsed time (sec): 135.393
Maximum memory used (kb): 698612.
Average memory used (kb): N/A
Minor page faults: 290752
Major page faults: 0
Voluntary context switches: 9341