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 2024.08.21 21:33:03
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 = 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 = 2
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 0.381 0.469 0.463- 2 1.67 3 1.68 5 1.85 7 1.93
2 0.451 0.497 0.516- 1 1.67
3 0.354 0.368 0.494- 6 1.42 1 1.68
4 0.575 0.488 0.559- 20 1.03 9 1.04 10 1.10
5 0.318 0.549 0.505- 13 1.10 12 1.10 11 1.11 1 1.85
6 0.362 0.326 0.578- 14 1.10 16 1.11 15 1.13 3 1.42
7 0.375 0.471 0.334- 19 1.10 17 1.10 18 1.11 1 1.93
8 0.469 0.411 0.557-
9 0.540 0.457 0.519- 4 1.04
10 0.629 0.480 0.547- 4 1.10
11 0.270 0.521 0.480- 5 1.11
12 0.320 0.548 0.579- 5 1.10
13 0.327 0.616 0.480- 5 1.10
14 0.366 0.253 0.568- 6 1.10
15 0.408 0.351 0.612- 6 1.13
16 0.319 0.338 0.625- 6 1.11
17 0.368 0.542 0.318- 7 1.10
18 0.417 0.444 0.294- 7 1.11
19 0.329 0.435 0.315- 7 1.10
20 0.567 0.538 0.605- 4 1.03
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)
0.380909830 0.469181110 0.462850800
0.451047090 0.496729570 0.516493500
0.353688430 0.367621100 0.493601600
0.574956050 0.487705170 0.559322290
0.317953300 0.548742810 0.505495560
0.361687350 0.325936300 0.578094380
0.375438210 0.470949110 0.334290350
0.468618570 0.411176870 0.556758510
0.539627350 0.457383070 0.518679620
0.628626560 0.480152200 0.546580660
0.270239550 0.520532200 0.480176230
0.320313260 0.547968310 0.578811960
0.327425480 0.616291170 0.479842090
0.365539710 0.253460470 0.568040430
0.408491700 0.350530840 0.612117380
0.319341150 0.337592900 0.624783070
0.368023180 0.542104280 0.318078830
0.417410020 0.444423870 0.294250770
0.329323390 0.435474140 0.314919480
0.567323160 0.537936540 0.605289150
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= 34
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 = 0.74E-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 11
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)
0.38090983 0.46918111 0.46285080
0.45104709 0.49672957 0.51649350
0.35368843 0.36762110 0.49360160
0.57495605 0.48770517 0.55932229
0.31795330 0.54874281 0.50549556
0.36168735 0.32593630 0.57809438
0.37543821 0.47094911 0.33429035
0.46861857 0.41117687 0.55675851
0.53962735 0.45738307 0.51867962
0.62862656 0.48015220 0.54658066
0.27023955 0.52053220 0.48017623
0.32031326 0.54796831 0.57881196
0.32742548 0.61629117 0.47984209
0.36553971 0.25346047 0.56804043
0.40849170 0.35053084 0.61211738
0.31934115 0.33759290 0.62478307
0.36802318 0.54210428 0.31807883
0.41741002 0.44442387 0.29425077
0.32932339 0.43547414 0.31491948
0.56732316 0.53793654 0.60528915
position of ions in cartesian coordinates (Angst):
7.61819660 7.03771665 6.94276200
9.02094180 7.45094355 7.74740250
7.07376860 5.51431650 7.40402400
11.49912100 7.31557755 8.38983435
6.35906600 8.23114215 7.58243340
7.23374700 4.88904450 8.67141570
7.50876420 7.06423665 5.01435525
9.37237140 6.16765305 8.35137765
10.79254700 6.86074605 7.78019430
12.57253120 7.20228300 8.19870990
5.40479100 7.80798300 7.20264345
6.40626520 8.21952465 8.68217940
6.54850960 9.24436755 7.19763135
7.31079420 3.80190705 8.52060645
8.16983400 5.25796260 9.18176070
6.38682300 5.06389350 9.37174605
7.36046360 8.13156420 4.77118245
8.34820040 6.66635805 4.41376155
6.58646780 6.53211210 4.72379220
11.34646320 8.06904810 9.07933725
--------------------------------------------------------------------------------------------------------
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 349496. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1814. kBytes
fftplans : 87706. kBytes
grid : 207603. kBytes
one-center: 61. kBytes
wavefun : 22312. 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 1492
Maximum index for augmentation-charges 2254 (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) : 0.3696341E+03 (-0.9247791E+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 = 2474.58148673
-Hartree energ DENC = -3711.34907399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.49112761
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.02213513
eigenvalues EBANDS = -252.67896592
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 369.63411208 eV
energy without entropy = 369.65624720 energy(sigma->0) = 369.64149045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.2889559E+03 (-0.2736339E+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 = 2474.58148673
-Hartree energ DENC = -3711.34907399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.49112761
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.03339974
eigenvalues EBANDS = -541.62359574
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 80.67821765 eV
energy without entropy = 80.71161738 energy(sigma->0) = 80.68935089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.1682567E+03 (-0.1672680E+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 = 2474.58148673
-Hartree energ DENC = -3711.34907399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.49112761
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -709.85728399
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.57848982 eV
energy without entropy = -87.52207086 energy(sigma->0) = -87.55968350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.2474639E+02 (-0.2466524E+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 = 2474.58148673
-Hartree energ DENC = -3711.34907399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.49112761
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -734.60367157
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -112.32487740 eV
energy without entropy = -112.26845844 energy(sigma->0) = -112.30607108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.6248549E+00 (-0.6243495E+00)
number of electron 44.9999984 magnetization
augmentation part 2.0802095 magnetization
Broyden mixing:
rms(total) = 0.19409E+01 rms(broyden)= 0.19395E+01
rms(prec ) = 0.21304E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2474.58148673
-Hartree energ DENC = -3711.34907399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.49112761
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -735.22852650
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -112.94973233 eV
energy without entropy = -112.89331337 energy(sigma->0) = -112.93092601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 86
total energy-change (2. order) : 0.1111112E+02 (-0.3148317E+01)
number of electron 44.9999978 magnetization
augmentation part 1.7064226 magnetization
Broyden mixing:
rms(total) = 0.97370E+00 rms(broyden)= 0.97310E+00
rms(prec ) = 0.10310E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1709
1.1709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2474.58148673
-Hartree energ DENC = -3810.53410495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.17679020
PAW double counting = 2052.64978770 -2042.11200451
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -629.55291321
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.83861028 eV
energy without entropy = -101.78219133 energy(sigma->0) = -101.81980396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) : 0.1375059E+01 (-0.5070623E+00)
number of electron 44.9999980 magnetization
augmentation part 1.7020020 magnetization
Broyden mixing:
rms(total) = 0.49899E+00 rms(broyden)= 0.49887E+00
rms(prec ) = 0.53038E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3149
1.0469 1.5830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2474.58148673
-Hartree energ DENC = -3847.52419334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 135.40987950
PAW double counting = 2838.16566089 -2827.64669411
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -593.40203826
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.46355085 eV
energy without entropy = -100.40713189 energy(sigma->0) = -100.44474453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) : 0.4606827E+00 (-0.7123152E-01)
number of electron 44.9999979 magnetization
augmentation part 1.6842705 magnetization
Broyden mixing:
rms(total) = 0.20532E+00 rms(broyden)= 0.20524E+00
rms(prec ) = 0.22449E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4505
2.2272 1.2712 0.8530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2474.58148673
-Hartree energ DENC = -3872.18854632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 136.85160082
PAW double counting = 3313.15967466 -3302.65840699
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -569.70102480
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.00286814 eV
energy without entropy = -99.94644919 energy(sigma->0) = -99.98406183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) : 0.1388465E+00 (-0.1991349E-01)
number of electron 44.9999979 magnetization
augmentation part 1.6842961 magnetization
Broyden mixing:
rms(total) = 0.54356E-01 rms(broyden)= 0.54327E-01
rms(prec ) = 0.72948E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3909
2.1896 1.0098 1.0098 1.3544
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2474.58148673
-Hartree energ DENC = -3889.23453480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.78889450
PAW double counting = 3591.39035858 -3580.86116965
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -553.48140475
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.86402163 eV
energy without entropy = -99.80760267 energy(sigma->0) = -99.84521531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) : 0.1794132E-01 (-0.4304130E-02)
number of electron 44.9999979 magnetization
augmentation part 1.6860950 magnetization
Broyden mixing:
rms(total) = 0.31403E-01 rms(broyden)= 0.31371E-01
rms(prec ) = 0.48653E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3058
2.2089 1.5050 0.9318 0.9318 0.9514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2474.58148673
-Hartree energ DENC = -3894.43022716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.93072853
PAW double counting = 3587.54816555 -3577.00627083
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -548.42231088
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.84608030 eV
energy without entropy = -99.78966134 energy(sigma->0) = -99.82727398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) : 0.7924313E-02 (-0.8860037E-03)
number of electron 44.9999979 magnetization
augmentation part 1.6822945 magnetization
Broyden mixing:
rms(total) = 0.20627E-01 rms(broyden)= 0.20620E-01
rms(prec ) = 0.35774E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4858
2.4302 2.4302 1.1251 1.1251 0.9022 0.9022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2474.58148673
-Hartree energ DENC = -3898.53485740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.03814365
PAW double counting = 3591.31572306 -3580.76780614
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -544.42319365
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.83815599 eV
energy without entropy = -99.78173703 energy(sigma->0) = -99.81934967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) : 0.7286238E-02 (-0.7825592E-03)
number of electron 44.9999979 magnetization
augmentation part 1.6828185 magnetization
Broyden mixing:
rms(total) = 0.10213E-01 rms(broyden)= 0.10207E-01
rms(prec ) = 0.20096E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4982
3.0004 2.4604 1.1266 1.0309 1.0309 0.9191 0.9191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2474.58148673
-Hartree energ DENC = -3905.23702257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.15995488
PAW double counting = 3576.48681400 -3565.91898929
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -537.85546126
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.83086975 eV
energy without entropy = -99.77445079 energy(sigma->0) = -99.81206343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) : 0.1605894E-02 (-0.3070211E-03)
number of electron 44.9999979 magnetization
augmentation part 1.6813383 magnetization
Broyden mixing:
rms(total) = 0.78183E-02 rms(broyden)= 0.78161E-02
rms(prec ) = 0.14177E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6357
3.6756 2.4853 1.8292 1.3065 0.8883 0.8883 1.0061 1.0061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2474.58148673
-Hartree energ DENC = -3908.93220025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.23367522
PAW double counting = 3573.77343981 -3563.20511722
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -534.23289590
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.82926386 eV
energy without entropy = -99.77284490 energy(sigma->0) = -99.81045754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.7095855E-02 (-0.2562890E-03)
number of electron 44.9999979 magnetization
augmentation part 1.6814381 magnetization
Broyden mixing:
rms(total) = 0.50015E-02 rms(broyden)= 0.49978E-02
rms(prec ) = 0.78611E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7362
4.5623 2.5458 2.2510 1.2465 1.2465 1.0076 1.0076 0.8793 0.8793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2474.58148673
-Hartree energ DENC = -3912.24382608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.25833281
PAW double counting = 3566.76486365 -3556.19610772
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -530.95345685
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.83635971 eV
energy without entropy = -99.77994075 energy(sigma->0) = -99.81755339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.5632559E-02 (-0.6481614E-04)
number of electron 44.9999979 magnetization
augmentation part 1.6812377 magnetization
Broyden mixing:
rms(total) = 0.28973E-02 rms(broyden)= 0.28960E-02
rms(prec ) = 0.47864E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7799
5.3816 2.6295 2.3426 1.2999 1.1654 1.1654 1.0287 1.0287 0.8787 0.8787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2474.58148673
-Hartree energ DENC = -3913.32297915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.26188178
PAW double counting = 3566.79358971 -3556.22427911
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -529.88403998
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.84199227 eV
energy without entropy = -99.78557331 energy(sigma->0) = -99.82318595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 92
total energy-change (2. order) :-0.4481343E-02 (-0.3940346E-04)
number of electron 44.9999979 magnetization
augmentation part 1.6812319 magnetization
Broyden mixing:
rms(total) = 0.20376E-02 rms(broyden)= 0.20364E-02
rms(prec ) = 0.32471E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9222
6.3079 3.1693 2.3411 1.7027 1.3790 1.3790 1.0500 1.0500 0.9950 0.8852
0.8852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2474.58148673
-Hartree energ DENC = -3913.72457895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.25604451
PAW double counting = 3567.87146881 -3557.30146974
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -529.48177273
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.84647361 eV
energy without entropy = -99.79005466 energy(sigma->0) = -99.82766729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------