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 07:54:32
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 0.716 0.700 0.369- 20 1.74 8 1.99 7 2.05 12 2.12 11 2.13 2 3.14
2 0.722 0.656 0.540- 10 1.97 9 1.98 7 2.03 12 2.03 1 3.14
3 0.234 0.155 0.465- 7 2.03 12 2.03 8 2.05 9 2.18 10 2.18 11 2.21
4 0.816 0.871 0.025- 13 2.03 16 2.03 15 2.08 14 2.16 18 2.17 17 2.25
5 0.311 0.363 0.953- 18 1.97 14 1.98 13 2.03 16 2.03 6 3.15
6 0.273 0.334 0.124- 15 1.97 19 2.00 16 2.08 17 2.10 13 2.10 5 3.15
7 0.915 0.871 0.458- 3 2.03 2 2.03 1 2.05
8 0.397 0.973 0.373- 1 1.99 3 2.05
9 0.435 0.950 0.558- 2 1.98 3 2.18
10 0.018 0.369 0.554- 2 1.97 3 2.18
11 0.005 0.357 0.374- 22 0.98 1 2.13 3 2.21
12 0.519 0.472 0.454- 3 2.03 2 2.03 1 2.12
13 0.493 0.150 0.037- 5 2.03 4 2.03 6 2.10
14 0.019 0.074 0.934- 5 1.98 4 2.16
15 0.984 0.034 0.121- 6 1.97 4 2.08
16 0.097 0.549 0.036- 5 2.03 4 2.03 6 2.08
17 0.591 0.641 0.115- 21 1.02 6 2.10 4 2.25
18 0.601 0.654 0.938- 5 1.97 4 2.17
19 0.270 0.397 0.232- 23 0.98 6 2.00
20 0.777 0.710 0.276- 1 1.74
21 0.690 0.717 0.161- 17 1.02
22 0.115 0.318 0.330- 11 0.98
23 0.402 0.550 0.242- 19 0.98
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)
0.716378850 0.699869830 0.368862750
0.722334100 0.655971880 0.539543990
0.233688080 0.154504780 0.465119250
0.816359640 0.870853880 0.025477630
0.311135860 0.362870440 0.953407630
0.272942550 0.334055550 0.124273700
0.915396630 0.870545590 0.457758300
0.396902610 0.972922510 0.373300080
0.434927290 0.949666040 0.557941220
0.017870190 0.368734700 0.554371390
0.004929940 0.356688690 0.373952900
0.518740270 0.472225370 0.454423970
0.493484240 0.149906670 0.036896950
0.019458860 0.073907030 0.934145860
0.984243860 0.033686710 0.121019130
0.097298970 0.548778410 0.036224510
0.591257080 0.641086080 0.115255120
0.600770330 0.654413480 0.937721540
0.270431080 0.397251390 0.231743750
0.776561270 0.710087260 0.275722160
0.689902570 0.716796380 0.160737970
0.115310290 0.318069080 0.329987730
0.402374600 0.550413640 0.242396250
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
23 23
----------------------------------------------------------------------------------------
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= 100
number of dos NEDOS = 301 number of ions NIONS = 23
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 13 4
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 = 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 = 166.0000 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. = 17.93 120.98
Fermi-wavevector in a.u.,A,eV,Ry = 1.208836 2.284368 19.881975 1.461284
Thomas-Fermi vector in A = 2.344431
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)
0.71637885 0.69986983 0.36886275
0.72233410 0.65597188 0.53954399
0.23368808 0.15450478 0.46511925
0.81635964 0.87085388 0.02547763
0.31113586 0.36287044 0.95340763
0.27294255 0.33405555 0.12427370
0.91539663 0.87054559 0.45775830
0.39690261 0.97292251 0.37330008
0.43492729 0.94966604 0.55794122
0.01787019 0.36873470 0.55437139
0.00492994 0.35668869 0.37395290
0.51874027 0.47222537 0.45442397
0.49348424 0.14990667 0.03689695
0.01945886 0.07390703 0.93414586
0.98424386 0.03368671 0.12101913
0.09729897 0.54877841 0.03622451
0.59125708 0.64108608 0.11525512
0.60077033 0.65441348 0.93772154
0.27043108 0.39725139 0.23174375
0.77656127 0.71008726 0.27572216
0.68990257 0.71679638 0.16073797
0.11531029 0.31806908 0.32998773
0.40237460 0.55041364 0.24239625
position of ions in cartesian coordinates (Angst):
3.39368003 3.31547235 6.77702678
3.42189166 3.10751591 9.91291224
1.10704353 0.73193086 8.54552435
3.86731603 4.12546996 0.46809438
1.47393458 1.71901525 17.51672957
1.29300255 1.58251134 2.28325086
4.33648099 4.12400951 8.41028338
1.88023483 4.60899662 6.85855278
2.06036800 4.49882444 10.25092013
0.08465591 1.74679583 10.18533250
0.02335446 1.68973063 6.87054688
2.45741272 2.23705908 8.34902254
2.33776809 0.71014837 0.67789881
0.09218187 0.35011756 17.16283769
4.66262891 0.15958304 2.22345543
0.46093149 2.59971150 0.66554423
2.80094443 3.03699785 2.11755466
2.84601126 3.10013335 17.22853280
1.28110504 1.88188709 4.25777230
3.67878041 3.36387507 5.06577707
3.26825475 3.39565799 2.95320015
0.54625598 1.50677911 6.06278537
1.90615712 2.60745802 4.45348813
--------------------------------------------------------------------------------------------------------
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 87196. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3245. kBytes
fftplans : 7234. kBytes
grid : 15464. kBytes
one-center: 357. kBytes
wavefun : 30896. 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 166.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1357
Maximum index for augmentation-charges 2734 (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 : 1032
total energy-change (2. order) : 0.2453371E+04 (-0.6453785E+04)
number of electron 166.0000000 magnetization
augmentation part 166.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 313.65063653
-Hartree energ DENC = -16252.83367765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 712.73906393
PAW double counting = 13926.97154675 -14173.77603146
entropy T*S EENTRO = -0.01754021
eigenvalues EBANDS = 580.31388045
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2453.37139554 eV
energy without entropy = 2453.38893576 energy(sigma->0) = 2453.37724228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) :-0.2096425E+04 (-0.2022036E+04)
number of electron 166.0000000 magnetization
augmentation part 166.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 313.65063653
-Hartree energ DENC = -16252.83367765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 712.73906393
PAW double counting = 13926.97154675 -14173.77603146
entropy T*S EENTRO = 0.00809535
eigenvalues EBANDS = -1516.13709587
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 356.94605478 eV
energy without entropy = 356.93795943 energy(sigma->0) = 356.94335633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) :-0.4625803E+03 (-0.4491383E+03)
number of electron 166.0000000 magnetization
augmentation part 166.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 313.65063653
-Hartree energ DENC = -16252.83367765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 712.73906393
PAW double counting = 13926.97154675 -14173.77603146
entropy T*S EENTRO = 0.01279131
eigenvalues EBANDS = -1978.72208800
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.63424139 eV
energy without entropy = -105.64703270 energy(sigma->0) = -105.63850516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1160
total energy-change (2. order) :-0.4204728E+02 (-0.4140668E+02)
number of electron 166.0000000 magnetization
augmentation part 166.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 313.65063653
-Hartree energ DENC = -16252.83367765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 712.73906393
PAW double counting = 13926.97154675 -14173.77603146
entropy T*S EENTRO = 0.00821901
eigenvalues EBANDS = -2020.76479737
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -147.68152306 eV
energy without entropy = -147.68974207 energy(sigma->0) = -147.68426273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) :-0.1563202E+01 (-0.1555567E+01)
number of electron 166.0000078 magnetization
augmentation part 56.3646790 magnetization
Broyden mixing:
rms(total) = 0.28562E+01 rms(broyden)= 0.28536E+01
rms(prec ) = 0.31777E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 313.65063653
-Hartree energ DENC = -16252.83367765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 712.73906393
PAW double counting = 13926.97154675 -14173.77603146
entropy T*S EENTRO = 0.00811152
eigenvalues EBANDS = -2022.32789174
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -149.24472492 eV
energy without entropy = -149.25283644 energy(sigma->0) = -149.24742876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) : 0.2320352E+02 (-0.8754108E+01)
number of electron 166.0000075 magnetization
augmentation part 53.5414972 magnetization
Broyden mixing:
rms(total) = 0.11079E+01 rms(broyden)= 0.11053E+01
rms(prec ) = 0.11497E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8975
0.8975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 313.65063653
-Hartree energ DENC = -16434.79452903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 726.70877610
PAW double counting = 16098.16555625 -16329.81841881
entropy T*S EENTRO = 0.01524150
eigenvalues EBANDS = -1846.29198313
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -126.04120339 eV
energy without entropy = -126.05644490 energy(sigma->0) = -126.04628390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.1892907E+00 (-0.1092254E+01)
number of electron 166.0000075 magnetization
augmentation part 53.6220297 magnetization
Broyden mixing:
rms(total) = 0.67767E+00 rms(broyden)= 0.67756E+00
rms(prec ) = 0.70703E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2971
1.1460 1.4483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 313.65063653
-Hartree energ DENC = -16435.63190175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 726.16235027
PAW double counting = 17569.96270915 -17805.44284147
entropy T*S EENTRO = 0.01772372
eigenvalues EBANDS = -1841.27268776
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -126.23049411 eV
energy without entropy = -126.24821783 energy(sigma->0) = -126.23640202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1288
total energy-change (2. order) : 0.2355260E+00 (-0.1395838E+00)
number of electron 166.0000076 magnetization
augmentation part 53.7015463 magnetization
Broyden mixing:
rms(total) = 0.21955E+00 rms(broyden)= 0.21944E+00
rms(prec ) = 0.24339E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3743
2.2592 0.9319 0.9319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 313.65063653
-Hartree energ DENC = -16431.52456822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 725.60791049
PAW double counting = 18891.32063385 -19132.68901946
entropy T*S EENTRO = 0.01070037
eigenvalues EBANDS = -1838.69477883
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -125.99496808 eV
energy without entropy = -126.00566845 energy(sigma->0) = -125.99853487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1464
total energy-change (2. order) : 0.6443052E-01 (-0.2436202E-01)
number of electron 166.0000076 magnetization
augmentation part 53.6512566 magnetization
Broyden mixing:
rms(total) = 0.56757E-01 rms(broyden)= 0.56687E-01
rms(prec ) = 0.70814E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2813
2.3861 0.9589 0.9589 0.8214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 313.65063653
-Hartree energ DENC = -16445.23160229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 726.12420663
PAW double counting = 19550.10480530 -19793.60014366
entropy T*S EENTRO = 0.02389465
eigenvalues EBANDS = -1823.32585192
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -125.93053756 eV
energy without entropy = -125.95443221 energy(sigma->0) = -125.93850244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1336
total energy-change (2. order) : 0.5268573E-03 (-0.8470554E-02)
number of electron 166.0000076 magnetization
augmentation part 53.6159863 magnetization
Broyden mixing:
rms(total) = 0.33944E-01 rms(broyden)= 0.33873E-01
rms(prec ) = 0.42254E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2211
2.3655 1.1724 0.9407 0.9407 0.6863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 313.65063653
-Hartree energ DENC = -16450.40877219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 726.31398648
PAW double counting = 19620.45245818 -19864.32419556
entropy T*S EENTRO = 0.02286207
eigenvalues EBANDS = -1817.96050341
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -125.93001070 eV
energy without entropy = -125.95287277 energy(sigma->0) = -125.93763139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1192
total energy-change (2. order) :-0.2021055E-02 (-0.1873241E-02)
number of electron 166.0000076 magnetization
augmentation part 53.6012711 magnetization
Broyden mixing:
rms(total) = 0.27362E-01 rms(broyden)= 0.27319E-01
rms(prec ) = 0.33314E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2966
2.2212 2.2212 0.9166 0.9166 0.9223 0.5818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 313.65063653
-Hartree energ DENC = -16454.23924218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 726.37267212
PAW double counting = 19605.17511543 -19849.28098849
entropy T*S EENTRO = 0.02014728
eigenvalues EBANDS = -1813.95388965
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -125.93203176 eV
energy without entropy = -125.95217904 energy(sigma->0) = -125.93874752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) :-0.1208760E-02 (-0.8825091E-03)
number of electron 166.0000076 magnetization
augmentation part 53.6016063 magnetization
Broyden mixing:
rms(total) = 0.19809E-01 rms(broyden)= 0.19746E-01
rms(prec ) = 0.25887E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2868
2.4748 2.4748 0.9309 0.9309 0.8604 0.8604 0.4754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 313.65063653
-Hartree energ DENC = -16457.20775559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 726.38474833
PAW double counting = 19583.74773427 -19828.06904546
entropy T*S EENTRO = 0.02099997
eigenvalues EBANDS = -1810.78407578
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -125.93324052 eV
energy without entropy = -125.95424049 energy(sigma->0) = -125.94024051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.2809310E-03 (-0.3865072E-03)
number of electron 166.0000076 magnetization
augmentation part 53.6063795 magnetization
Broyden mixing:
rms(total) = 0.76686E-02 rms(broyden)= 0.76003E-02
rms(prec ) = 0.11348E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2826
2.4944 2.4944 1.0915 0.9994 0.9994 0.8618 0.8618 0.4584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 313.65063653
-Hartree energ DENC = -16459.34449031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 726.37644108
PAW double counting = 19578.88324122 -19823.31211720
entropy T*S EENTRO = 0.01994600
eigenvalues EBANDS = -1808.53069597
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -125.93352145 eV
energy without entropy = -125.95346745 energy(sigma->0) = -125.94017011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) :-0.8191354E-03 (-0.1153288E-03)
number of electron 166.0000076 magnetization
augmentation part 53.6083235 magnetization
Broyden mixing:
rms(total) = 0.56658E-02 rms(broyden)= 0.56510E-02
rms(prec ) = 0.88502E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3549
2.7082 2.2735 2.2735 0.9694 0.9694 0.8754 0.8377 0.8377 0.4496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 313.65063653
-Hartree energ DENC = -16460.88918177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 726.38716132
PAW double counting = 19576.00426914 -19820.39344953
entropy T*S EENTRO = 0.02050483
eigenvalues EBANDS = -1807.03779831
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -125.93434058 eV
energy without entropy = -125.95484541 energy(sigma->0) = -125.94117553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.9285758E-03 (-0.7250098E-04)
number of electron 166.0000076 magnetization
augmentation part 53.6069574 magnetization
Broyden mixing:
rms(total) = 0.32651E-02 rms(broyden)= 0.32389E-02
rms(prec ) = 0.46760E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3975
3.3817 2.4470 2.1504 1.0667 0.9827 0.9827 0.8463 0.8463 0.8245 0.4470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 313.65063653
-Hartree energ DENC = -16463.22304592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 726.41083219
PAW double counting = 19573.54566540 -19817.86152844
entropy T*S EENTRO = 0.02000507
eigenvalues EBANDS = -1804.80135118
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -125.93526916 eV
energy without entropy = -125.95527423 energy(sigma->0) = -125.94193751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.4289701E-03 (-0.1819149E-04)
number of electron 166.0000076 magnetization
augmentation part 53.6079568 magnetization
Broyden mixing:
rms(total) = 0.16332E-02 rms(broyden)= 0.16288E-02
rms(prec ) = 0.22947E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4221
3.7336 2.2966 2.2057 1.5696 0.9642 0.9642 0.9889 0.8408 0.8408 0.7911
0.4468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 313.65063653
-Hartree energ DENC = -16464.30082032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 726.41580778
PAW double counting = 19570.41122496 -19814.71120393
entropy T*S EENTRO = 0.02038766
eigenvalues EBANDS = -1803.74524799
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -125.93569813 eV
energy without entropy = -125.95608578 energy(sigma->0) = -125.94249401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.1707344E-03 (-0.6129483E-05)
number of electron 166.0000076 magnetization
augmentation part 53.6072516 magnetization
Broyden mixing:
rms(total) = 0.12169E-02 rms(broyden)= 0.12153E-02
rms(prec ) = 0.16073E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4467
4.3285 2.4136 2.2960 1.7291 0.9974 0.9974 0.8861 0.8861 0.8236 0.8236
0.7318 0.4468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 313.65063653
-Hartree energ DENC = -16464.85427136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 726.42097235
PAW double counting = 19571.57727287 -19815.87252654
entropy T*S EENTRO = 0.02013105
eigenvalues EBANDS = -1803.20160095
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -125.93586886 eV
energy without entropy = -125.95599991 energy(sigma->0) = -125.94257921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.6693213E-04 (-0.2018898E-05)
number of electron 166.0000076 magnetization
augmentation part 53.6077098 magnetization
Broyden mixing:
rms(total) = 0.69079E-03 rms(broyden)= 0.68812E-03
rms(prec ) = 0.86580E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5286
5.1777 2.6704 2.5463 1.8479 1.2679 0.9602 0.9602 0.8386 0.8386 0.8321
0.8321 0.4468 0.6529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 313.65063653
-Hartree energ DENC = -16465.12841778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 726.42132118
PAW double counting = 19572.29796632 -19816.58363029
entropy T*S EENTRO = 0.02028766
eigenvalues EBANDS = -1802.93761660
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -125.93593580 eV
energy without entropy = -125.95622345 energy(sigma->0) = -125.94269835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.2629446E-04 (-0.1115202E-05)
number of electron 166.0000076 magnetization
augmentation part 53.6075759 magnetization
Broyden mixing:
rms(total) = 0.26438E-03 rms(broyden)= 0.26337E-03
rms(prec ) = 0.32546E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5495
5.5859 2.8820 2.4770 1.9611 1.4423 0.9425 0.9425 0.9805 0.9805 0.8266
0.8266 0.8069 0.4468 0.5920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 313.65063653
-Hartree energ DENC = -16465.29975662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 726.42236469
PAW double counting = 19573.17200108 -19817.45312680
entropy T*S EENTRO = 0.02023582
eigenvalues EBANDS = -1802.77183398
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -125.93596209 eV
energy without entropy = -125.95619791 energy(sigma->0) = -125.94270736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.3925965E-05 (-0.2862773E-06)
number of electron 166.0000076 magnetization
augmentation part 53.6075759 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 313.65063653
-Hartree energ DENC = -16465.33905303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 726.42209544
PAW double counting = 19573.28673754 -19817.56840578
entropy T*S EENTRO = 0.02025409
eigenvalues EBANDS = -1802.73174800
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -125.93596602 eV
energy without entropy = -125.95622011 energy(sigma->0) = -125.94271738
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7215 0.5201
(the norm of the test charge is 1.0000)
1-105.0158 2-105.1602 3-104.6915 4-105.4842 5-105.8576
6-105.7328 7 -73.5127 8 -72.2138 9 -72.8057 10 -72.8220
11 -73.5448 12 -73.3871 13 -74.1427 14 -73.5445 15 -73.1052
16 -74.1663 17 -74.4184 18 -73.5158 19 -74.2126 20 -34.8683
21 -37.9599 22 -37.3215 23 -38.3311
E-fermi : 0.8851 XC(G=0): -7.6601 alpha+bet : -7.8883
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.9860 2.00000
2 -20.8617 2.00000
3 -20.6447 2.00000
4 -20.5318 2.00000
5 -20.3902 2.00000
6 -20.3125 2.00000
7 -20.2586 2.00000
8 -20.2465 2.00000
9 -20.2328 2.00000
10 -20.1618 2.00000
11 -20.1523 2.00000
12 -20.1507 2.00000
13 -20.1356 2.00000
14 -20.0105 2.00000
15 -19.8969 2.00000
16 -19.8881 2.00000
17 -19.8464 2.00000
18 -19.8089 2.00000
19 -19.7366 2.00000
20 -19.6213 2.00000
21 -19.5482 2.00000
22 -19.5231 2.00000
23 -19.4552 2.00000
24 -19.4498 2.00000
25 -19.4308 2.00000
26 -19.3847 2.00000
27 -19.2677 2.00000
28 -19.1062 2.00000
29 -19.1008 2.00000
30 -19.0208 2.00000
31 -18.5107 2.00000
32 -17.8830 2.00000
33 -17.7021 2.00000
34 -17.2756 2.00000
35 -16.6722 2.00000
36 -16.4432 2.00000
37 -15.8951 2.00000
38 -15.7486 2.00000
39 -15.6413 2.00000
40 -15.1742 2.00000
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FORCE on cell =-STRESS in cart. coord. units (eV):
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-.620E+02 0.592E+02 -.945E+03 0.738E+02 -.707E+02 0.962E+03 -.118E+02 0.116E+02 -.171E+02 -.305E-04 -.661E-04 0.318E-02
0.359E+01 0.363E+02 0.578E+02 -.186E+02 -.373E+02 -.369E+02 0.146E+02 0.115E+01 -.205E+02 -.553E-03 0.636E-03 0.290E-02
0.477E+02 0.445E+02 -.350E+03 -.505E+02 -.450E+02 0.346E+03 0.293E+01 0.570E+00 0.455E+01 0.229E-04 -.626E-04 0.203E-02
-.467E+02 0.547E+02 0.365E+03 0.472E+02 -.580E+02 -.362E+03 -.530E+00 0.324E+01 -.379E+01 0.797E-04 -.155E-04 -.171E-02
0.632E+02 0.624E+02 0.973E+03 -.745E+02 -.736E+02 -.992E+03 0.113E+02 0.112E+02 0.190E+02 0.253E-03 0.227E-03 -.174E-02
0.666E+02 0.683E+02 -.152E+03 -.761E+02 -.784E+02 0.166E+03 0.954E+01 0.101E+02 -.147E+02 0.159E-03 0.334E-04 -.276E-02
0.536E+02 -.480E+02 0.380E+03 -.569E+02 0.492E+02 -.378E+03 0.332E+01 -.118E+01 -.271E+01 -.262E-05 0.106E-03 -.169E-02
-.422E+02 -.435E+02 -.475E+02 0.343E+02 0.389E+02 0.263E+02 0.877E+01 0.525E+01 0.225E+02 -.767E-04 -.219E-03 -.248E-02
-.584E+02 -.588E+02 0.953E+03 0.699E+02 0.704E+02 -.971E+03 -.115E+02 -.116E+02 0.179E+02 -.239E-03 -.207E-03 -.168E-02
0.292E+02 0.170E+02 -.186E+03 -.532E+02 -.417E+02 0.201E+03 0.239E+02 0.245E+02 -.144E+02 -.323E-03 -.267E-04 -.825E-03
-.971E+01 -.821E+01 0.539E+02 0.101E+02 0.834E+01 -.560E+02 -.530E+00 -.991E-01 0.194E+01 0.494E-05 -.651E-04 0.151E-03
-.319E+02 -.263E+02 -.839E+02 0.345E+02 0.283E+02 0.881E+02 -.324E+01 -.252E+01 -.553E+01 0.145E-03 0.602E-04 -.166E-03
-.325E+02 0.168E+02 0.766E+02 0.369E+02 -.184E+02 -.836E+02 -.432E+01 0.165E+01 0.666E+01 0.434E-05 0.742E-04 0.314E-03
-.474E+02 -.605E+02 -.270E+02 0.525E+02 0.666E+02 0.288E+02 -.506E+01 -.596E+01 -.181E+01 -.122E-03 -.135E-03 -.331E-04
-----------------------------------------------------------------------------------------------
-.600E+02 -.247E+02 0.485E+01 0.355E-13 0.156E-12 0.104E-11 0.600E+02 0.247E+02 -.482E+01 -.580E-03 -.312E-03 0.869E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.39368 3.31547 6.77703 0.021159 0.071847 0.201469
3.42189 3.10752 9.91291 -0.018337 -0.006709 -0.045910
1.10704 0.73193 8.54552 0.088845 -0.008944 0.244914
3.86732 4.12547 0.46809 0.021230 0.021111 -0.141136
1.47393 1.71902 17.51673 0.019394 0.015050 -0.092545
1.29300 1.58251 2.28325 -0.016173 -0.015646 -0.090289
4.33648 4.12401 8.41028 -0.096577 -0.137323 -0.001613
1.88023 4.60900 6.85855 0.205391 -0.227266 -0.189349
2.06037 4.49882 10.25092 0.053112 -0.040268 0.033530
0.08466 1.74680 10.18533 0.000959 0.025376 -0.007317
0.02335 1.68973 6.87055 -0.371582 0.153965 0.428512
2.45741 2.23706 8.34902 0.165662 0.085037 -0.121283
2.33777 0.71015 0.67790 -0.000282 -0.013090 0.077830
0.09218 0.35012 17.16284 -0.003021 -0.000342 0.034475
4.66263 0.15958 2.22346 0.001087 0.013478 0.067159
0.46093 2.59971 0.66554 -0.013379 0.011867 0.060462
2.80094 3.03700 2.11755 0.798930 0.621645 1.371252
2.84601 3.10013 17.22853 -0.010248 -0.013801 0.004037
1.28111 1.88189 4.25777 -0.142831 -0.157600 -0.092548
3.67878 3.36388 5.06578 -0.137121 0.033279 -0.086159
3.26825 3.39566 2.95320 -0.684551 -0.520174 -1.310693
0.54626 1.50678 6.06279 0.102516 0.006363 -0.340656
1.90616 2.60746 4.45349 0.015817 0.082145 -0.004143
-----------------------------------------------------------------------------------
total drift: 0.024565 0.009711 0.039854
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -125.9359660161 eV
energy without entropy= -125.9562201101 energy(sigma->0) = -125.94271738
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 17.1 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.858 0.901 10.116 11.876
2 0.883 0.895 10.115 11.894
3 0.778 0.832 10.167 11.777
4 0.779 0.823 10.159 11.762
5 0.881 0.898 10.118 11.896
6 0.818 0.873 10.162 11.852
7 1.258 2.877 0.004 4.139
8 1.268 2.810 0.003 4.081
9 1.278 2.753 0.003 4.035
10 1.276 2.757 0.003 4.037
11 1.249 2.908 0.008 4.165
12 1.259 2.862 0.003 4.124
13 1.259 2.865 0.003 4.128
14 1.278 2.755 0.003 4.037
15 1.267 2.805 0.003 4.076
16 1.258 2.870 0.003 4.132
17 1.252 2.881 0.007 4.140
18 1.276 2.760 0.003 4.039
19 1.263 2.865 0.009 4.137
20 0.137 0.000 0.000 0.137
21 0.139 0.005 0.000 0.144
22 0.149 0.006 0.000 0.155
23 0.155 0.006 0.000 0.161
--------------------------------------------------
tot 22.02 42.01 60.90 124.92
total amount of memory used by VASP MPI-rank0 87196. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3245. kBytes
fftplans : 7234. kBytes
grid : 15464. kBytes
one-center: 357. kBytes
wavefun : 30896. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 76.168
User time (sec): 61.431
System time (sec): 14.737
Elapsed time (sec): 76.765
Maximum memory used (kb): 552056.
Average memory used (kb): N/A
Minor page faults: 207205
Major page faults: 0
Voluntary context switches: 1190