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 2024.08.20 00:43:09
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = 191-->195: H radical away from DMDMOS, DMDMOS (Si-OH) lost CH3 radical by H atom attack (TSS)
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 = 95
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 = 1.11 0.73 0.77 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
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= 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 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 C 08Apr2002
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= 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 = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-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 = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-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 Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (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 C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: 191-->195: H radical away from DMDMOS, D
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 0.406 0.465 0.500- 3 1.65 2 1.66 5 1.87
2 0.482 0.498 0.531- 4 1.44 1 1.66
3 0.398 0.359 0.529- 6 1.43 1 1.65
4 0.542 0.453 0.505- 10 1.10 9 1.10 8 1.10 2 1.44
5 0.337 0.537 0.543- 13 1.09 12 1.09 11 1.12 1 1.87
6 0.370 0.306 0.599- 14 1.09 16 1.10 15 1.11 3 1.43
7 0.402 0.486 0.350- 18 1.10 19 1.11 17 1.14
8 0.536 0.379 0.504- 4 1.10
9 0.556 0.478 0.439- 4 1.10
10 0.582 0.470 0.552- 4 1.10
11 0.295 0.530 0.494- 5 1.12
12 0.319 0.518 0.609- 5 1.09
13 0.353 0.606 0.544- 5 1.09
14 0.367 0.238 0.575- 6 1.09
15 0.400 0.306 0.661- 6 1.11
16 0.320 0.328 0.618- 6 1.10
17 0.412 0.548 0.308- 7 1.14
18 0.431 0.437 0.311- 7 1.10
19 0.349 0.475 0.331- 7 1.11
20 0.491 0.614 0.410-
LATTYP: Found a simple tetragonal cell.
ALAT = 15.0000000000
C/A-ratio = 1.3333333333
Lattice vectors:
A1 = ( 0.0000000000, 15.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 15.0000000000)
A3 = ( 20.0000000000, 0.0000000000, 0.0000000000)
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 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
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 constrained 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 : 4500.0000
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
position of ions in fractional coordinates (direct lattice)
0.406339880 0.465269450 0.499707000
0.481992990 0.497590330 0.531042620
0.398392600 0.359473650 0.528793690
0.542341730 0.452538380 0.505028360
0.337138800 0.537178150 0.542981780
0.370014350 0.306220520 0.598556760
0.402001620 0.485970230 0.349552690
0.536242770 0.379397640 0.503724780
0.555546860 0.478151910 0.438568670
0.581990760 0.469906660 0.552368440
0.294919260 0.530138830 0.494362430
0.318602680 0.518042610 0.608869010
0.353406330 0.606470060 0.544484630
0.367314550 0.237686680 0.574932470
0.400332580 0.305672730 0.660693730
0.319509700 0.327878270 0.618067150
0.411903870 0.548218990 0.308211800
0.431181990 0.437232930 0.310581080
0.348989470 0.474543480 0.330516970
0.490936950 0.614345980 0.409815930
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.050000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.066666667 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000
Length of vectors
0.050000000 0.066666667 0.066666667
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 33
number of dos NEDOS = 301 number of ions NIONS = 20
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 627200
max r-space proj IRMAX = 1586 max aug-charges IRDMAX= 4859
dimension x,y,z NGX = 98 NGY = 80 NGZ = 80
dimension x,y,z NGXF= 196 NGYF= 160 NGZF= 160
support grid NGXF= 196 NGYF= 160 NGZF= 160
ions per type = 1 2 4 13
NGX,Y,Z is equivalent to a cutoff of 8.15, 8.87, 8.87 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.29, 17.73, 17.73 a.u.
SYSTEM = 191-->195: H radical away from DMDMOS, D
POSCAR = 191-->195: H radical away from DMDMOS, D
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. 32.61 24.46 24.46*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 95; 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 -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= -0.914E-26a.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 = 28.09 16.00 12.01 1.00
Ionic Valenz
ZVAL = 4.00 6.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.77 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 45.0000 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 = 0.76E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 225.00 1518.37
Fermi-wavevector in a.u.,A,eV,Ry = 0.352702 0.666511 1.692549 0.124399
Thomas-Fermi vector in A = 1.266362
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 10
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 : 4500.00
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.40633988 0.46526945 0.49970700
0.48199299 0.49759033 0.53104262
0.39839260 0.35947365 0.52879369
0.54234173 0.45253838 0.50502836
0.33713880 0.53717815 0.54298178
0.37001435 0.30622052 0.59855676
0.40200162 0.48597023 0.34955269
0.53624277 0.37939764 0.50372478
0.55554686 0.47815191 0.43856867
0.58199076 0.46990666 0.55236844
0.29491926 0.53013883 0.49436243
0.31860268 0.51804261 0.60886901
0.35340633 0.60647006 0.54448463
0.36731455 0.23768668 0.57493247
0.40033258 0.30567273 0.66069373
0.31950970 0.32787827 0.61806715
0.41190387 0.54821899 0.30821180
0.43118199 0.43723293 0.31058108
0.34898947 0.47454348 0.33051697
0.49093695 0.61434598 0.40981593
position of ions in cartesian coordinates (Angst):
8.12679760 6.97904175 7.49560500
9.63985980 7.46385495 7.96563930
7.96785200 5.39210475 7.93190535
10.84683460 6.78807570 7.57542540
6.74277600 8.05767225 8.14472670
7.40028700 4.59330780 8.97835140
8.04003240 7.28955345 5.24329035
10.72485540 5.69096460 7.55587170
11.11093720 7.17227865 6.57853005
11.63981520 7.04859990 8.28552660
5.89838520 7.95208245 7.41543645
6.37205360 7.77063915 9.13303515
7.06812660 9.09705090 8.16726945
7.34629100 3.56530020 8.62398705
8.00665160 4.58509095 9.91040595
6.39019400 4.91817405 9.27100725
8.23807740 8.22328485 4.62317700
8.62363980 6.55849395 4.65871620
6.97978940 7.11815220 4.95775455
9.81873900 9.21518970 6.14723895
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 81909
maximum and minimum number of plane-waves per node : 81909 81909
maximum number of plane-waves: 81909
maximum index in each direction:
IXMAX= 32 IYMAX= 24 IZMAX= 24
IXMIN= -32 IYMIN= -24 IZMIN= -24
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 140 to avoid them
WARNING: aliasing errors must be expected set NGY to 98 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 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 254116. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1813. kBytes
fftplans : 59758. kBytes
grid : 148047. kBytes
one-center: 61. kBytes
wavefun : 14437. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 65 NGY = 49 NGZ = 49
(NGX =196 NGY =160 NGZ =160)
gives a total of 156065 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 45.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1496
Maximum index for augmentation-charges 1512 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.107
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 84
total energy-change (2. order) : 0.3463385E+03 (-0.9524594E+03)
number of electron 45.0000000 magnetization
augmentation part 45.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2580.06650706
-Hartree energ DENC = -3815.96645263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.59019030
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = 0.02404278
eigenvalues EBANDS = -276.98747249
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 346.33848779 eV
energy without entropy = 346.31444501 energy(sigma->0) = 346.33047353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 114
total energy-change (2. order) :-0.2881752E+03 (-0.2785002E+03)
number of electron 45.0000000 magnetization
augmentation part 45.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2580.06650706
-Hartree energ DENC = -3815.96645263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.59019030
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.03539966
eigenvalues EBANDS = -565.10323185
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 58.16328599 eV
energy without entropy = 58.19868565 energy(sigma->0) = 58.17508588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 87
total energy-change (2. order) :-0.1476762E+03 (-0.1466757E+03)
number of electron 45.0000000 magnetization
augmentation part 45.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2580.06650706
-Hartree energ DENC = -3815.96645263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.59019030
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -712.75846221
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.51296367 eV
energy without entropy = -89.45654471 energy(sigma->0) = -89.49415735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 78
total energy-change (2. order) :-0.2182236E+02 (-0.2177220E+02)
number of electron 45.0000000 magnetization
augmentation part 45.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2580.06650706
-Hartree energ DENC = -3815.96645263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.59019030
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -734.58082062
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -111.33532208 eV
energy without entropy = -111.27890312 energy(sigma->0) = -111.31651576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.6304498E+00 (-0.6297339E+00)
number of electron 45.0000028 magnetization
augmentation part 2.1117443 magnetization
Broyden mixing:
rms(total) = 0.18766E+01 rms(broyden)= 0.18750E+01
rms(prec ) = 0.20514E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2580.06650706
-Hartree energ DENC = -3815.96645263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.59019030
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -735.21127045
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -111.96577190 eV
energy without entropy = -111.90935295 energy(sigma->0) = -111.94696558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 87
total energy-change (2. order) : 0.9987786E+01 (-0.2653316E+01)
number of electron 45.0000023 magnetization
augmentation part 1.8033030 magnetization
Broyden mixing:
rms(total) = 0.91931E+00 rms(broyden)= 0.91905E+00
rms(prec ) = 0.97352E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2812
1.2812
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2580.06650706
-Hartree energ DENC = -3909.81659722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 132.98846161
PAW double counting = 2021.80653452 -2011.22732207
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -635.74791785
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.97798619 eV
energy without entropy = -101.92156723 energy(sigma->0) = -101.95917987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) : 0.1332761E+01 (-0.3288913E+00)
number of electron 45.0000022 magnetization
augmentation part 1.7494916 magnetization
Broyden mixing:
rms(total) = 0.44544E+00 rms(broyden)= 0.44535E+00
rms(prec ) = 0.47279E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4729
1.2565 1.6892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2580.06650706
-Hartree energ DENC = -3952.86717512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 135.59067515
PAW double counting = 2854.69731166 -2844.28492679
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -593.79996533
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.64522562 eV
energy without entropy = -100.58880666 energy(sigma->0) = -100.62641930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) : 0.4029261E+00 (-0.4892351E-01)
number of electron 45.0000023 magnetization
augmentation part 1.7638693 magnetization
Broyden mixing:
rms(total) = 0.12689E+00 rms(broyden)= 0.12686E+00
rms(prec ) = 0.14804E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5202
2.2833 1.1387 1.1387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2580.06650706
-Hartree energ DENC = -3975.20273015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 136.99106364
PAW double counting = 3309.20618630 -3298.77942141
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -572.47625268
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.24229949 eV
energy without entropy = -100.18588053 energy(sigma->0) = -100.22349317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 87
total energy-change (2. order) : 0.8967424E-01 (-0.9852897E-02)
number of electron 45.0000023 magnetization
augmentation part 1.7527170 magnetization
Broyden mixing:
rms(total) = 0.42053E-01 rms(broyden)= 0.42030E-01
rms(prec ) = 0.62142E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4754
2.1765 1.6352 1.0449 1.0449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2580.06650706
-Hartree energ DENC = -3990.12068337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.76247649
PAW double counting = 3477.05325127 -3466.64909219
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -558.21743225
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.15262524 eV
energy without entropy = -100.09620629 energy(sigma->0) = -100.13381892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) : 0.1642817E-01 (-0.1604757E-02)
number of electron 45.0000023 magnetization
augmentation part 1.7507252 magnetization
Broyden mixing:
rms(total) = 0.25327E-01 rms(broyden)= 0.25322E-01
rms(prec ) = 0.42903E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5451
2.1620 2.1620 1.0204 1.1905 1.1905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2580.06650706
-Hartree energ DENC = -3995.09201113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.87967836
PAW double counting = 3460.30916319 -3449.88605197
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -553.36583033
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.13619707 eV
energy without entropy = -100.07977811 energy(sigma->0) = -100.11739075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 87
total energy-change (2. order) : 0.1039573E-01 (-0.7529436E-03)
number of electron 45.0000023 magnetization
augmentation part 1.7527989 magnetization
Broyden mixing:
rms(total) = 0.13468E-01 rms(broyden)= 0.13463E-01
rms(prec ) = 0.26970E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6128
2.5764 2.5764 1.2814 1.0318 1.1055 1.1055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2580.06650706
-Hartree energ DENC = -4001.06978474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.00163611
PAW double counting = 3447.90181651 -3437.46295064
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -547.51537339
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.12580134 eV
energy without entropy = -100.06938238 energy(sigma->0) = -100.10699502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 87
total energy-change (2. order) : 0.3767555E-02 (-0.6597864E-03)
number of electron 45.0000023 magnetization
augmentation part 1.7501662 magnetization
Broyden mixing:
rms(total) = 0.84357E-02 rms(broyden)= 0.84321E-02
rms(prec ) = 0.16673E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6984
3.4033 2.4608 1.4456 1.4456 0.9584 1.0874 1.0874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2580.06650706
-Hartree energ DENC = -4006.67657691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.11410504
PAW double counting = 3438.36977030 -3427.93143464
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -542.01675239
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.12203378 eV
energy without entropy = -100.06561482 energy(sigma->0) = -100.10322746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 78
total energy-change (2. order) :-0.3102357E-02 (-0.2708780E-03)
number of electron 45.0000023 magnetization
augmentation part 1.7499013 magnetization
Broyden mixing:
rms(total) = 0.55738E-02 rms(broyden)= 0.55716E-02
rms(prec ) = 0.10065E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8403
4.4171 2.4156 2.3182 0.9527 1.1703 1.1703 1.1391 1.1391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2580.06650706
-Hartree energ DENC = -4010.13354944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.15325499
PAW double counting = 3434.63329430 -3424.19083364
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -538.60615716
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.12513614 eV
energy without entropy = -100.06871718 energy(sigma->0) = -100.10632982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 78
total energy-change (2. order) :-0.7883034E-02 (-0.1367450E-03)
number of electron 45.0000023 magnetization
augmentation part 1.7501863 magnetization
Broyden mixing:
rms(total) = 0.33888E-02 rms(broyden)= 0.33879E-02
rms(prec ) = 0.56489E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9062
5.2453 2.6539 2.2542 1.5025 0.9396 1.1768 1.1768 1.1033 1.1033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2580.06650706
-Hartree energ DENC = -4012.21128648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.16266753
PAW double counting = 3436.11068122 -3425.66674214
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -536.54719411
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.13301917 eV
energy without entropy = -100.07660021 energy(sigma->0) = -100.11421285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 78
total energy-change (2. order) :-0.5803451E-02 (-0.6320668E-04)
number of electron 45.0000023 magnetization
augmentation part 1.7496693 magnetization
Broyden mixing:
rms(total) = 0.19600E-02 rms(broyden)= 0.19590E-02
rms(prec ) = 0.34681E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9944
6.2907 3.0097 2.3323 1.7441 1.1020 1.1020 1.1971 1.1971 0.9845 0.9845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2580.06650706
-Hartree energ DENC = -4012.79477213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.15836647
PAW double counting = 3436.92298267 -3426.47945331
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -535.96480113
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.13882262 eV
energy without entropy = -100.08240366 energy(sigma->0) = -100.12001630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 78
total energy-change (2. order) :-0.4057627E-02 (-0.3517358E-04)
number of electron 45.0000023 magnetization
augmentation part 1.7496657 magnetization
Broyden mixing:
rms(total) = 0.13219E-02 rms(broyden)= 0.13217E-02
rms(prec ) = 0.21464E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1108
6.8876 3.7017 2.2901 2.2901 1.5213 0.9562 0.9964 1.1009 1.1009 1.1868
1.1868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2580.06650706
-Hartree energ DENC = -4013.07740510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.15182668
PAW double counting = 3438.04565916 -3427.60149308
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -535.68032272
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.14288025 eV
energy without entropy = -100.08646129 energy(sigma->0) = -100.12407393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 66
total energy-change (2. order) :-0.2729134E-02 (-0.3130979E-04)
number of electron 45.0000023 magnetization
augmentation part 1.7497335 magnetization
Broyden mixing:
rms(total) = 0.66344E-03 rms(broyden)= 0.66312E-03
rms(prec ) = 0.10595E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1216
7.4947 3.9741 2.4454 2.4454 1.3747 1.3747 1.0822 1.0822 0.9617 0.9617
1.1311 1.1311
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2580.06650706
-Hartree energ DENC = -4013.15548273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.14609914
PAW double counting = 3438.10252466 -3427.65834939
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -535.59925587
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.14560938 eV
energy without entropy = -100.08919043 energy(sigma->0) = -100.12680306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 69
total energy-change (2. order) :-0.6739738E-03 (-0.4390292E-05)
number of electron 45.0000023 magnetization
augmentation part 1.7497458 magnetization
Broyden mixing:
rms(total) = 0.52292E-03 rms(broyden)= 0.52280E-03
rms(prec ) = 0.76809E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1493
7.7219 4.3231 2.5238 2.5238 1.6636 1.6636 1.1095 1.1095 1.1490 1.1490
1.0867 0.9587 0.9587
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2580.06650706
-Hartree energ DENC = -4013.17447362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.14503172
PAW double counting = 3437.89924564 -3427.45500027
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -535.57994163
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.14628336 eV
energy without entropy = -100.08986440 energy(sigma->0) = -100.12747704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 60
total energy-change (2. order) :-0.4758471E-03 (-0.2778016E-05)
number of electron 45.0000023 magnetization
augmentation part 1.7496578 magnetization
Broyden mixing:
rms(total) = 0.33500E-03 rms(broyden)= 0.33461E-03
rms(prec ) = 0.47621E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1847
8.1624 5.0600 2.8476 2.4561 2.0531 1.2940 1.2940 1.0889 1.0889 1.1293
0.9584 0.9923 1.0801 1.0801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2580.06650706
-Hartree energ DENC = -4013.17814828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.14415795
PAW double counting = 3437.57323192 -3427.12913031
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -535.57572530
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.14675920 eV
energy without entropy = -100.09034025 energy(sigma->0) = -100.12795289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 60
total energy-change (2. order) :-0.1464658E-03 (-0.7664230E-06)
number of electron 45.0000023 magnetization
augmentation part 1.7496883 magnetization
Broyden mixing:
rms(total) = 0.19213E-03 rms(broyden)= 0.19206E-03
rms(prec ) = 0.29909E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1798
8.3455 5.2930 2.7862 2.5902 2.0444 1.4440 1.4440 1.3610 1.1157 1.1157
1.1391 1.1391 0.9432 0.9682 0.9682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2580.06650706
-Hartree energ DENC = -4013.19563799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.14430379
PAW double counting = 3437.60408578 -3427.15991690
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -535.55859516
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.14690567 eV
energy without entropy = -100.09048671 energy(sigma->0) = -100.12809935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 54
total energy-change (2. order) :-0.1095007E-03 (-0.4226009E-06)
number of electron 45.0000023 magnetization
augmentation part 1.7497015 magnetization
Broyden mixing:
rms(total) = 0.19501E-03 rms(broyden)= 0.19482E-03
rms(prec ) = 0.24918E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1843
8.4344 5.6968 3.2504 2.5311 2.2429 1.7944 1.1666 1.1666 1.2363 1.2363
1.1142 1.1142 1.0566 1.0566 0.9256 0.9256
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2580.06650706
-Hartree energ DENC = -4013.20279275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.14408650
PAW double counting = 3437.61139880 -3427.16726845
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -535.55129409
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.14701517 eV
energy without entropy = -100.09059621 energy(sigma->0) = -100.12820885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 60
total energy-change (2. order) :-0.5288903E-04 (-0.1753301E-06)
number of electron 45.0000023 magnetization
augmentation part 1.7496799 magnetization
Broyden mixing:
rms(total) = 0.84833E-04 rms(broyden)= 0.84723E-04
rms(prec ) = 0.12225E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2293
8.5094 6.1400 3.6047 2.7364 2.3776 2.1233 1.2580 1.2580 1.3959 1.1252
1.1252 1.1593 1.1593 0.9785 0.9785 0.9846 0.9846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2580.06650706
-Hartree energ DENC = -4013.21090139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.14421863
PAW double counting = 3437.60601289 -3427.16186213
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -535.54339086
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.14706806 eV
energy without entropy = -100.09064910 energy(sigma->0) = -100.12826174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 60
total energy-change (2. order) :-0.3098803E-04 (-0.9351035E-07)
number of electron 45.0000023 magnetization
augmentation part 1.7496786 magnetization
Broyden mixing:
rms(total) = 0.85908E-04 rms(broyden)= 0.85813E-04
rms(prec ) = 0.10224E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2247
8.7340 6.4060 4.1703 2.7118 2.4028 2.0411 1.1701 1.1701 1.3556 1.3556
1.1103 1.1103 1.2387 1.1140 1.1140 0.9538 0.9538 0.9330
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2580.06650706
-Hartree energ DENC = -4013.21413144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.14411349
PAW double counting = 3437.63314004 -3427.18895451
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -535.54012145
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.14709905 eV
energy without entropy = -100.09068009 energy(sigma->0) = -100.12829273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 69
total energy-change (2. order) :-0.7556006E-05 (-0.1813696E-07)
number of electron 45.0000023 magnetization
augmentation part 1.7496786 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2580.06650706
-Hartree energ DENC = -4013.21712807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.14413115
PAW double counting = 3437.61812880 -3427.17395135
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -535.53714194
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.14710660 eV
energy without entropy = -100.09068765 energy(sigma->0) = -100.12830028
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -94.1095 2 -80.3341 3 -80.5017 4 -59.4231 5 -58.2331
6 -59.8274 7 -57.8720 8 -41.7547 9 -41.6025 10 -41.7827
11 -41.8236 12 -42.0013 13 -41.9822 14 -42.0876 15 -41.9309
16 -42.0730 17 -41.0491 18 -41.1512 19 -41.1482 20 -40.6068
E-fermi : -4.8384 XC(G=0): -0.6067 alpha+bet : -0.2554
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2257 2.00000
2 -24.7340 2.00000
3 -17.4885 2.00000
4 -16.9777 2.00000
5 -16.5436 2.00000
6 -16.0363 2.00000
7 -12.9482 2.00000
8 -11.7374 2.00000
9 -10.9637 2.00000
10 -10.8885 2.00000
11 -10.6091 2.00000
12 -10.4893 2.00000
13 -9.9814 2.00000
14 -9.7879 2.00000
15 -8.9786 2.00000
16 -8.7273 2.00000
17 -8.4600 2.00000
18 -7.7051 2.00000
19 -7.5738 2.00000
20 -6.8864 2.00000
21 -6.5342 2.00000
22 -6.0725 2.00000
23 -4.8384 1.00000
24 -0.6234 -0.00000
25 -0.3924 -0.00000
26 -0.1149 -0.00000
27 0.1735 -0.00000
28 0.2238 -0.00000
29 0.3313 -0.00000
30 0.4281 -0.00000
31 0.4735 -0.00000
32 0.5008 0.00000
33 0.7284 0.00000
--------------------------------------------------------------------------------------------------------
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
19.654 27.429 -0.010 -0.002 0.005 -0.019 -0.005 0.010
27.429 38.285 -0.014 -0.003 0.007 -0.026 -0.007 0.014
-0.010 -0.014 4.352 0.001 0.001 8.120 0.002 0.003
-0.002 -0.003 0.001 4.347 0.001 0.002 8.110 0.002
0.005 0.007 0.001 0.001 4.350 0.003 0.002 8.116
-0.019 -0.026 8.120 0.002 0.003 15.159 0.005 0.005
-0.005 -0.007 0.002 8.110 0.002 0.005 15.141 0.005
0.010 0.014 0.003 0.002 8.116 0.005 0.005 15.151
total augmentation occupancy for first ion, spin component: 1
8.781 -4.273 -1.057 1.689 1.142 0.433 -0.644 -0.484
-4.273 2.294 0.798 -1.010 -0.838 -0.297 0.365 0.326
-1.057 0.798 4.961 -0.282 0.263 -1.583 0.111 -0.168
1.689 -1.010 -0.282 2.732 0.185 0.114 -0.681 -0.117
1.142 -0.838 0.263 0.185 4.993 -0.168 -0.115 -1.515
0.433 -0.297 -1.583 0.114 -0.168 0.526 -0.043 0.078
-0.644 0.365 0.111 -0.681 -0.115 -0.043 0.185 0.053
-0.484 0.326 -0.168 -0.117 -1.515 0.078 0.053 0.485
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.68551 1.68551 1.68551
Ewald 648.37256 1097.39375 834.29967 87.59648 -348.40780 -177.12789
Hartree 1052.29498 1556.48144 1404.44293 73.50872 -261.74363 -123.95516
E(xc) -171.70263 -171.67818 -171.76076 0.09156 -0.28319 -0.14728
Local -2137.30476 -3092.05691 -2690.84688 -157.05448 602.52579 294.87105
n-local -63.41872 -67.06814 -69.64918 -1.20768 -2.00778 -2.24887
augment 7.98022 8.53486 9.13762 0.08998 0.57907 0.65176
Kinetic 658.57997 663.06424 671.35900 -2.98279 13.21375 7.80988
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5128747 -3.6434316 -11.3320918 0.0417982 3.8762097 -0.1465013
in kB -1.2507218 -1.2972052 -4.0346712 0.0148818 1.3800834 -0.0521602
external PRESSURE = -2.1941994 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4500.00
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.693E+02 -.541E+02 0.606E+02 -.705E+02 0.567E+02 -.567E+02 0.138E+01 -.217E+01 -.614E+01 0.130E-04 0.995E-04 -.155E-04
-.830E+02 -.172E+03 -.115E+03 0.811E+02 0.200E+03 0.134E+03 0.173E+01 -.275E+02 -.187E+02 0.155E-03 0.242E-04 0.944E-04
0.943E+01 0.143E+03 0.641E+02 0.421E+01 -.154E+03 -.844E+02 -.137E+02 0.106E+02 0.201E+02 -.220E-03 -.247E-03 0.271E-03
-.209E+03 0.493E+02 0.220E+02 0.215E+03 -.521E+02 -.243E+02 -.615E+01 0.305E+01 0.204E+01 -.821E-04 0.492E-04 0.926E-04
0.106E+03 -.884E+02 -.395E+02 -.104E+03 0.873E+02 0.389E+02 -.164E+01 0.580E+00 0.418E-01 -.776E-04 -.906E-05 0.201E-04
0.777E+02 0.139E+03 -.125E+03 -.803E+02 -.143E+03 0.130E+03 0.276E+01 0.447E+01 -.481E+01 0.866E-05 -.218E-04 0.780E-04
0.168E+02 -.227E+02 0.971E+02 -.159E+02 0.229E+02 -.931E+02 -.131E+01 -.366E+00 -.349E+01 -.370E-05 0.819E-05 0.131E-03
-.323E+02 0.690E+02 0.423E+01 0.316E+02 -.745E+02 -.434E+01 0.566E+00 0.556E+01 0.989E-01 0.507E-05 -.347E-04 0.919E-05
-.494E+02 -.171E+02 0.606E+02 0.509E+02 0.190E+02 -.657E+02 -.131E+01 -.206E+01 0.511E+01 0.381E-05 -.128E-05 -.217E-04
-.730E+02 -.112E+02 -.403E+02 0.771E+02 0.126E+02 0.440E+02 -.416E+01 -.136E+01 -.368E+01 0.234E-04 0.874E-06 0.396E-04
0.666E+02 -.108E+02 0.306E+02 -.701E+02 0.106E+02 -.336E+02 0.388E+01 0.449E+00 0.333E+01 -.212E-04 -.346E-05 -.600E-06
0.406E+02 -.392E+01 -.618E+02 -.424E+02 0.247E+01 0.670E+02 0.190E+01 0.140E+01 -.497E+01 -.128E-04 0.797E-05 -.568E-05
0.259E+01 -.737E+02 -.977E+01 -.908E+00 0.794E+02 0.987E+01 -.168E+01 -.536E+01 -.131E+00 -.141E-04 -.843E-05 0.130E-04
0.135E+02 0.792E+02 0.658E+01 -.138E+02 -.850E+02 -.867E+01 0.282E+00 0.553E+01 0.188E+01 0.760E-05 0.243E-04 0.181E-04
-.242E+02 0.213E+02 -.701E+02 0.272E+02 -.212E+02 0.743E+02 -.291E+01 0.117E+00 -.461E+01 0.120E-04 -.104E-04 0.169E-04
0.707E+02 0.399E+01 -.336E+02 -.759E+02 -.227E+01 0.350E+02 0.514E+01 -.158E+01 -.155E+01 0.553E-06 0.415E-05 0.139E-05
-.536E+01 -.491E+02 0.493E+02 0.636E+01 0.528E+02 -.506E+02 -.797E+00 -.387E+01 0.281E+01 -.303E-05 0.202E-04 0.134E-04
-.264E+02 0.359E+02 0.537E+02 0.293E+02 -.397E+02 -.561E+02 -.282E+01 0.347E+01 0.292E+01 0.151E-04 -.307E-04 0.852E-05
0.595E+02 0.568E+01 0.376E+02 -.644E+02 -.669E+01 -.386E+02 0.492E+01 0.738E+00 0.142E+01 -.365E-04 -.529E-05 0.180E-04
-.157E+02 -.353E+02 0.172E+02 0.156E+02 0.352E+02 -.171E+02 0.450E-02 0.570E-02 -.246E-01 -.200E-04 -.269E-04 -.927E-06
-----------------------------------------------------------------------------------------------
0.139E+02 0.830E+01 0.839E+01 -.870E-13 -.924E-13 0.995E-13 -.139E+02 -.830E+01 -.840E+01 -.247E-03 -.161E-03 0.781E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.12680 6.97904 7.49561 0.120179 0.482343 -2.224805
9.63986 7.46385 7.96564 -0.186730 -0.072858 0.343216
7.96785 5.39210 7.93191 -0.077594 -0.053612 -0.161981
10.84683 6.78808 7.57543 -0.277327 0.243477 -0.224033
6.74278 8.05767 8.14473 -0.205194 -0.461455 -0.520396
7.40029 4.59331 8.97835 0.156385 0.467694 0.129726
8.04003 7.28955 5.24329 -0.387408 -0.184140 0.459159
10.72486 5.69096 7.55587 -0.046915 0.097430 -0.005175
11.11094 7.17228 6.57853 0.240902 -0.213866 -0.070213
11.63982 7.04860 8.28553 0.012266 0.061603 0.092179
5.89839 7.95208 7.41544 0.432830 0.162843 0.417321
6.37205 7.77064 9.13304 0.028185 -0.045688 0.186619
7.06813 9.09705 8.16727 0.009986 0.322272 -0.027671
7.34629 3.56530 8.62399 -0.057220 -0.294424 -0.201169
8.00665 4.58509 9.91041 0.124195 0.235236 -0.378633
6.39019 4.91817 9.27101 -0.095972 0.138032 -0.182954
8.23808 8.22328 4.62318 0.200040 -0.190311 1.474047
8.62364 6.55849 4.65872 0.074296 -0.353317 0.476588
6.97979 7.11815 4.95775 0.034325 -0.272528 0.380716
9.81874 9.21519 6.14724 -0.099230 -0.068731 0.037457
-----------------------------------------------------------------------------------
total drift: 0.002083 -0.002255 -0.005359
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -100.1471066041 eV
energy without entropy= -100.0906876458 energy(sigma->0) = -100.12830028
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.1 %
volume of typ 3: 0.2 %
volume of typ 4: 0.0 %
total charge
# of ion s p d tot
------------------------------------------
1 0.663 0.879 0.294 1.835
2 1.243 2.917 0.012 4.172
3 1.227 2.945 0.010 4.182
4 0.668 1.447 0.039 2.154
5 0.671 1.501 0.017 2.188
6 0.664 1.442 0.040 2.146
7 0.664 1.402 0.016 2.082
8 0.165 0.002 0.000 0.168
9 0.166 0.002 0.000 0.169
10 0.167 0.002 0.000 0.170
11 0.157 0.002 0.000 0.159
12 0.163 0.002 0.000 0.165
13 0.163 0.002 0.000 0.165
14 0.169 0.002 0.000 0.171
15 0.164 0.002 0.000 0.166
16 0.167 0.002 0.000 0.169
17 0.153 0.002 0.000 0.155
18 0.162 0.002 0.000 0.164
19 0.161 0.002 0.000 0.163
20 0.101 0.000 0.000 0.101
--------------------------------------------------
tot 7.86 12.56 0.43 20.84
total amount of memory used by VASP MPI-rank0 254116. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1813. kBytes
fftplans : 59758. kBytes
grid : 148047. kBytes
one-center: 61. kBytes
wavefun : 14437. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 162.196
User time (sec): 148.245
System time (sec): 13.951
Elapsed time (sec): 162.919
Maximum memory used (kb): 833124.
Average memory used (kb): N/A
Minor page faults: 288180
Major page faults: 0
Voluntary context switches: 6418