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 2024.08.19 23:37:41
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 0.395 0.462 0.481- 2 1.63 3 1.66 7 1.88 5 1.96
2 0.470 0.485 0.518- 4 1.46 1 1.63
3 0.371 0.359 0.503- 6 1.42 1 1.66
4 0.539 0.456 0.503- 9 1.07 8 1.07 10 1.09 2 1.46
5 0.320 0.536 0.522- 12 1.10 13 1.10 11 1.12 1 1.96
6 0.374 0.317 0.588- 15 1.09 16 1.10 14 1.10 3 1.42
7 0.391 0.464 0.356- 18 1.10 17 1.10 19 1.11 1 1.88
8 0.542 0.386 0.515- 4 1.07
9 0.555 0.473 0.437- 4 1.07
10 0.572 0.490 0.549- 4 1.09
11 0.272 0.511 0.494- 5 1.12
12 0.312 0.536 0.595- 5 1.10
13 0.322 0.606 0.500- 5 1.10
14 0.375 0.244 0.578- 6 1.10
15 0.420 0.336 0.621- 6 1.09
16 0.331 0.333 0.631- 6 1.10
17 0.398 0.532 0.329- 7 1.10
18 0.433 0.422 0.332- 7 1.10
19 0.344 0.437 0.328- 7 1.11
20 0.593 0.638 0.513-
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)
0.395411070 0.462371650 0.480738520
0.470086950 0.485464210 0.518284770
0.370609380 0.359163970 0.503140970
0.538521970 0.456387190 0.502742710
0.320138260 0.535681920 0.521952600
0.373781580 0.316679860 0.587612240
0.391348880 0.464250330 0.355704240
0.542196970 0.386176230 0.514978920
0.554564620 0.473007780 0.436668560
0.572004390 0.490071160 0.548983170
0.271667320 0.510545450 0.494029440
0.311724650 0.536472920 0.594626340
0.321923790 0.605796920 0.499786870
0.375151710 0.243914920 0.577854900
0.420098840 0.335944250 0.620935490
0.331098970 0.332686320 0.630962330
0.397634480 0.532227700 0.328752750
0.432602200 0.421814710 0.331830480
0.344284790 0.436502660 0.327582750
0.593349210 0.638376670 0.513218430
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)
0.39541107 0.46237165 0.48073852
0.47008695 0.48546421 0.51828477
0.37060938 0.35916397 0.50314097
0.53852197 0.45638719 0.50274271
0.32013826 0.53568192 0.52195260
0.37378158 0.31667986 0.58761224
0.39134888 0.46425033 0.35570424
0.54219697 0.38617623 0.51497892
0.55456462 0.47300778 0.43666856
0.57200439 0.49007116 0.54898317
0.27166732 0.51054545 0.49402944
0.31172465 0.53647292 0.59462634
0.32192379 0.60579692 0.49978687
0.37515171 0.24391492 0.57785490
0.42009884 0.33594425 0.62093549
0.33109897 0.33268632 0.63096233
0.39763448 0.53222770 0.32875275
0.43260220 0.42181471 0.33183048
0.34428479 0.43650266 0.32758275
0.59334921 0.63837667 0.51321843
position of ions in cartesian coordinates (Angst):
7.90822140 6.93557475 7.21107780
9.40173900 7.28196315 7.77427155
7.41218760 5.38745955 7.54711455
10.77043940 6.84580785 7.54114065
6.40276520 8.03522880 7.82928900
7.47563160 4.75019790 8.81418360
7.82697760 6.96375495 5.33556360
10.84393940 5.79264345 7.72468380
11.09129240 7.09511670 6.55002840
11.44008780 7.35106740 8.23474755
5.43334640 7.65818175 7.41044160
6.23449300 8.04709380 8.91939510
6.43847580 9.08695380 7.49680305
7.50303420 3.65872380 8.66782350
8.40197680 5.03916375 9.31403235
6.62197940 4.99029480 9.46443495
7.95268960 7.98341550 4.93129125
8.65204400 6.32722065 4.97745720
6.88569580 6.54753990 4.91374125
11.86698420 9.57565005 7.69827645
--------------------------------------------------------------------------------------------------------
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 349493. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1811. 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 1493
Maximum index for augmentation-charges 2262 (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) : 0.3715184E+03 (-0.9302101E+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 = 2630.40958041
-Hartree energ DENC = -3859.51265294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 128.03827816
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.02844708
eigenvalues EBANDS = -259.00004512
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.51838621 eV
energy without entropy = 371.54683329 energy(sigma->0) = 371.52786857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.2895980E+03 (-0.2717595E+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 = 2630.40958041
-Hartree energ DENC = -3859.51265294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 128.03827816
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.03252259
eigenvalues EBANDS = -548.59398531
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 81.92037051 eV
energy without entropy = 81.95289310 energy(sigma->0) = 81.93121137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.1715162E+03 (-0.1702417E+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 = 2630.40958041
-Hartree energ DENC = -3859.51265294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 128.03827816
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -720.08625820
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.59579875 eV
energy without entropy = -89.53937979 energy(sigma->0) = -89.57699243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.2315230E+02 (-0.2309471E+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 = 2630.40958041
-Hartree energ DENC = -3859.51265294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 128.03827816
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -743.23855835
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -112.74809889 eV
energy without entropy = -112.69167994 energy(sigma->0) = -112.72929258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.5694066E+00 (-0.5690868E+00)
number of electron 45.0000030 magnetization
augmentation part 2.1212456 magnetization
Broyden mixing:
rms(total) = 0.19198E+01 rms(broyden)= 0.19178E+01
rms(prec ) = 0.20941E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2630.40958041
-Hartree energ DENC = -3859.51265294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 128.03827816
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -743.80796498
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -113.31750552 eV
energy without entropy = -113.26108657 energy(sigma->0) = -113.29869920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 86
total energy-change (2. order) : 0.1030999E+02 (-0.2536037E+01)
number of electron 45.0000027 magnetization
augmentation part 1.8247574 magnetization
Broyden mixing:
rms(total) = 0.93753E+00 rms(broyden)= 0.93729E+00
rms(prec ) = 0.99594E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3289
1.3289
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2630.40958041
-Hartree energ DENC = -3956.18979741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.50335553
PAW double counting = 2076.58015303 -2066.05177858
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -641.21137592
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -103.00751518 eV
energy without entropy = -102.95109622 energy(sigma->0) = -102.98870886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) : 0.1537312E+01 (-0.3857640E+00)
number of electron 45.0000027 magnetization
augmentation part 1.7633616 magnetization
Broyden mixing:
rms(total) = 0.45010E+00 rms(broyden)= 0.44998E+00
rms(prec ) = 0.47772E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5475
1.3313 1.7638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2630.40958041
-Hartree energ DENC = -4005.42631444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 136.39461704
PAW double counting = 3007.69493519 -2997.38235153
entropy T*S EENTRO = -0.05641895
eigenvalues EBANDS = -593.11301715
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.47020272 eV
energy without entropy = -101.41378376 energy(sigma->0) = -101.45139640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) : 0.4340946E+00 (-0.5540220E-01)
number of electron 45.0000027 magnetization
augmentation part 1.7820112 magnetization
Broyden mixing:
rms(total) = 0.11249E+00 rms(broyden)= 0.11247E+00
rms(prec ) = 0.13504E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5345
2.2997 1.1519 1.1519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2630.40958041
-Hartree energ DENC = -4029.56484630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.85016991
PAW double counting = 3537.97458857 -3527.62813661
entropy T*S EENTRO = -0.05378112
eigenvalues EBANDS = -570.03244965
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.03610808 eV
energy without entropy = -100.98232696 energy(sigma->0) = -101.01818104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) : 0.9241586E-01 (-0.1030209E-01)
number of electron 45.0000027 magnetization
augmentation part 1.7599078 magnetization
Broyden mixing:
rms(total) = 0.70604E-01 rms(broyden)= 0.70511E-01
rms(prec ) = 0.87211E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2998
2.2396 1.3421 0.9874 0.6300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2630.40958041
-Hartree energ DENC = -4044.08692745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.56694791
PAW double counting = 3706.06599453 -3695.74423579
entropy T*S EENTRO = -0.05662950
eigenvalues EBANDS = -556.10718905
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.94369223 eV
energy without entropy = -100.88706273 energy(sigma->0) = -100.92481573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.4688577E-02 (-0.2078448E-02)
number of electron 45.0000027 magnetization
augmentation part 1.7766411 magnetization
Broyden mixing:
rms(total) = 0.57180E-01 rms(broyden)= 0.57015E-01
rms(prec ) = 0.82083E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2923
2.1227 1.8204 1.0967 1.0967 0.3250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2630.40958041
-Hartree energ DENC = -4044.48472823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.56195334
PAW double counting = 3689.74812060 -3679.40507167
entropy T*S EENTRO = -0.03482312
eigenvalues EBANDS = -555.75217885
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.94838080 eV
energy without entropy = -100.91355768 energy(sigma->0) = -100.93677310
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) : 0.2268741E-01 (-0.9412850E-03)
number of electron 45.0000027 magnetization
augmentation part 1.7703694 magnetization
Broyden mixing:
rms(total) = 0.25853E-01 rms(broyden)= 0.25846E-01
rms(prec ) = 0.43964E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4333
2.4418 2.4418 1.1749 1.1749 1.0343 0.3319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2630.40958041
-Hartree energ DENC = -4049.85666221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.69617191
PAW double counting = 3688.52846967 -3678.17543009
entropy T*S EENTRO = -0.04212652
eigenvalues EBANDS = -550.49446328
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.92569339 eV
energy without entropy = -100.88356687 energy(sigma->0) = -100.91165122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) :-0.6130494E-02 (-0.2053104E-02)
number of electron 45.0000027 magnetization
augmentation part 1.7364868 magnetization
Broyden mixing:
rms(total) = 0.17888E+00 rms(broyden)= 0.17854E+00
rms(prec ) = 0.22119E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2934
2.4381 2.4381 1.1746 1.1746 1.1343 0.3470 0.3470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2630.40958041
-Hartree energ DENC = -4057.19022658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.84714631
PAW double counting = 3677.01846229 -3666.65643618
entropy T*S EENTRO = -0.07648835
eigenvalues EBANDS = -543.29262851
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.93182388 eV
energy without entropy = -100.85533554 energy(sigma->0) = -100.90632777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) : 0.1053455E-01 (-0.3087440E-02)
number of electron 45.0000027 magnetization
augmentation part 1.7767695 magnetization
Broyden mixing:
rms(total) = 0.65181E-01 rms(broyden)= 0.64323E-01
rms(prec ) = 0.81538E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3429
2.8112 2.5794 1.3318 1.1229 1.1229 1.0418 0.3667 0.3667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2630.40958041
-Hartree energ DENC = -4056.89047579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.84325634
PAW double counting = 3676.59505969 -3666.22864549
entropy T*S EENTRO = -0.03132153
eigenvalues EBANDS = -543.62750967
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.92128934 eV
energy without entropy = -100.88996781 energy(sigma->0) = -100.91084883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) :-0.3847531E-03 (-0.4971164E-03)
number of electron 45.0000027 magnetization
augmentation part 1.7707266 magnetization
Broyden mixing:
rms(total) = 0.37060E-01 rms(broyden)= 0.37050E-01
rms(prec ) = 0.46453E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3828
3.4563 2.5188 1.5662 1.1971 1.1971 1.0821 0.6813 0.3732 0.3732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2630.40958041
-Hartree energ DENC = -4060.56900412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.90399890
PAW double counting = 3672.82463692 -3662.46035790
entropy T*S EENTRO = -0.04010570
eigenvalues EBANDS = -539.99918933
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.92167409 eV
energy without entropy = -100.88156839 energy(sigma->0) = -100.90830552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) :-0.4996284E-02 (-0.1190385E-03)
number of electron 45.0000027 magnetization
augmentation part 1.7730976 magnetization
Broyden mixing:
rms(total) = 0.53616E-01 rms(broyden)= 0.53607E-01
rms(prec ) = 0.66435E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5263
4.2527 2.5323 2.0823 1.5406 1.1669 1.1669 1.0572 0.7267 0.3688 0.3688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2630.40958041
-Hartree energ DENC = -4062.19338441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.91501887
PAW double counting = 3667.41596015 -3657.05024648
entropy T*S EENTRO = -0.03505822
eigenvalues EBANDS = -538.39730740
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.92667037 eV
energy without entropy = -100.89161215 energy(sigma->0) = -100.91498430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.4047918E-02 (-0.3235455E-03)
number of electron 45.0000027 magnetization
augmentation part 1.7621090 magnetization
Broyden mixing:
rms(total) = 0.15774E-01 rms(broyden)= 0.15437E-01
rms(prec ) = 0.19688E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5421
4.9849 2.6111 2.2790 1.4280 1.1437 1.1437 0.9986 0.8180 0.8180 0.3689
0.3689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2630.40958041
-Hartree energ DENC = -4064.42688424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.92950148
PAW double counting = 3665.83544394 -3655.46821619
entropy T*S EENTRO = -0.05267670
eigenvalues EBANDS = -536.16623371
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.93071829 eV
energy without entropy = -100.87804159 energy(sigma->0) = -100.91315939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.3941527E-02 (-0.4899628E-04)
number of electron 45.0000027 magnetization
augmentation part 1.7622444 magnetization
Broyden mixing:
rms(total) = 0.14296E-01 rms(broyden)= 0.14285E-01
rms(prec ) = 0.17683E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6107
5.2402 2.8813 2.1380 1.6004 1.4525 1.4525 1.0930 1.0930 0.9743 0.6651
0.3687 0.3687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2630.40958041
-Hartree energ DENC = -4064.77047038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.92645149
PAW double counting = 3666.23634913 -3655.86908219
entropy T*S EENTRO = -0.05213663
eigenvalues EBANDS = -535.82411837
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.93465982 eV
energy without entropy = -100.88252319 energy(sigma->0) = -100.91728094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.4454895E-02 (-0.6110964E-04)
number of electron 45.0000028 magnetization
augmentation part 1.7599808 magnetization
Broyden mixing:
rms(total) = 0.26371E-01 rms(broyden)= 0.26358E-01
rms(prec ) = 0.32844E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7196
6.4544 3.3112 2.3779 2.0644 1.1347 1.1347 1.2634 1.2634 0.9779 0.9779
0.3688 0.3688 0.6571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2630.40958041
-Hartree energ DENC = -4065.15749053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.92160068
PAW double counting = 3668.52747966 -3658.16000915
entropy T*S EENTRO = -0.05498310
eigenvalues EBANDS = -535.43405941
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.93911471 eV
energy without entropy = -100.88413161 energy(sigma->0) = -100.92078701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.1477080E-02 (-0.8769171E-04)
number of electron 45.0000027 magnetization
augmentation part 1.7634172 magnetization
Broyden mixing:
rms(total) = 0.71722E-02 rms(broyden)= 0.71205E-02
rms(prec ) = 0.88219E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6382
6.5770 3.3641 2.2625 2.2625 1.3101 1.0813 1.0813 1.0520 1.0520 1.0142
0.3688 0.3688 0.6588 0.4815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2630.40958041
-Hartree energ DENC = -4065.15059770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.91555888
PAW double counting = 3669.60433987 -3659.23582927
entropy T*S EENTRO = -0.05069976
eigenvalues EBANDS = -535.44171094
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.94059179 eV
energy without entropy = -100.88989203 energy(sigma->0) = -100.92369187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 94
total energy-change (2. order) :-0.5160329E-03 (-0.2787522E-05)
number of electron 45.0000027 magnetization
augmentation part 1.7641251 magnetization
Broyden mixing:
rms(total) = 0.24580E-02 rms(broyden)= 0.24196E-02
rms(prec ) = 0.30603E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6302
6.7908 3.3846 2.2320 2.2320 1.1691 1.1691 1.1471 1.1471 1.2478 1.0647
0.9468 0.3688 0.3688 0.6674 0.5167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2630.40958041
-Hartree energ DENC = -4065.15704631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.91499055
PAW double counting = 3668.79324296 -3658.42485889
entropy T*S EENTRO = -0.04959558
eigenvalues EBANDS = -535.43618769
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.94110783 eV
energy without entropy = -100.89151225 energy(sigma->0) = -100.92457597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) :-0.6684072E-03 (-0.3592093E-04)
number of electron 45.0000027 magnetization
augmentation part 1.7644976 magnetization
Broyden mixing:
rms(total) = 0.16888E-02 rms(broyden)= 0.16726E-02
rms(prec ) = 0.18979E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5767
6.8313 3.4275 2.2301 2.2301 1.1929 1.1929 1.1577 1.1577 1.2003 1.2003
0.9291 0.3688 0.3688 0.6607 0.5396 0.5396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2630.40958041
-Hartree energ DENC = -4065.17898744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.91459476
PAW double counting = 3668.06299634 -3657.69489928
entropy T*S EENTRO = -0.04894843
eigenvalues EBANDS = -535.41487932
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.94177623 eV
energy without entropy = -100.89282780 energy(sigma->0) = -100.92546009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.4094150E-03 ( 0.5849879E-04)
number of electron 45.0000027 magnetization
augmentation part 1.7645437 magnetization
Broyden mixing:
rms(total) = 0.11209E-02 rms(broyden)= 0.11187E-02
rms(prec ) = 0.14641E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6850
7.5877 4.0546 2.2466 2.2091 2.2091 1.2792 1.2792 1.1664 1.1664 1.0077
0.9060 0.9060 0.3688 0.3688 0.6744 0.6078 0.6078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2630.40958041
-Hartree energ DENC = -4065.18905752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.91430657
PAW double counting = 3668.68564493 -3658.31773326
entropy T*S EENTRO = -0.04885727
eigenvalues EBANDS = -535.40483623
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.94218565 eV
energy without entropy = -100.89332838 energy(sigma->0) = -100.92589989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.7384755E-03 ( 0.3218822E-04)
number of electron 45.0000027 magnetization
augmentation part 1.7651080 magnetization
Broyden mixing:
rms(total) = 0.48852E-02 rms(broyden)= 0.48820E-02
rms(prec ) = 0.57405E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6062
7.6360 4.0609 2.3225 2.3225 2.1455 1.2580 1.2580 1.1961 1.1961 0.9676
0.9330 0.9330 0.3688 0.3688 0.6740 0.5833 0.5833 0.1046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2630.40958041
-Hartree energ DENC = -4065.17879196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.91241527
PAW double counting = 3668.56913221 -3658.20142503
entropy T*S EENTRO = -0.04811569
eigenvalues EBANDS = -535.41448606
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.94292413 eV
energy without entropy = -100.89480844 energy(sigma->0) = -100.92688556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.4150685E-04 ( 0.1462187E-03)
number of electron 45.0000027 magnetization
augmentation part 1.7647656 magnetization
Broyden mixing:
rms(total) = 0.27499E-02 rms(broyden)= 0.27495E-02
rms(prec ) = 0.34227E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6078
7.8252 4.5708 2.4967 2.4967 1.8302 1.3019 1.3019 1.2713 1.0364 1.0364
1.0160 1.0160 0.3688 0.3688 0.7376 0.6471 0.5237 0.5237 0.1798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2630.40958041
-Hartree energ DENC = -4065.18990911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.91264921
PAW double counting = 3668.33200574 -3657.96433692
entropy T*S EENTRO = -0.04843122
eigenvalues EBANDS = -535.40329045
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.94296563 eV
energy without entropy = -100.89453441 energy(sigma->0) = -100.92682189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.3539329E-03 ( 0.2785458E-04)
number of electron 45.0000027 magnetization
augmentation part 1.7643063 magnetization
Broyden mixing:
rms(total) = 0.42242E-02 rms(broyden)= 0.42205E-02
rms(prec ) = 0.42366E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5567
7.9109 4.6638 2.5711 2.5711 1.8847 1.2654 1.2654 1.3028 1.0470 1.0470
0.9586 0.9586 0.8927 0.3688 0.3688 0.6573 0.5751 0.5751 0.1254 0.1254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2630.40958041
-Hartree energ DENC = -4065.20161824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.91228495
PAW double counting = 3668.50298703 -3658.13514949
entropy T*S EENTRO = -0.04904853
eigenvalues EBANDS = -535.39112241
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.94331956 eV
energy without entropy = -100.89427104 energy(sigma->0) = -100.92697006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.2569772E-03 ( 0.4392726E-04)
number of electron 45.0000027 magnetization
augmentation part 1.7644663 magnetization
Broyden mixing:
rms(total) = 0.93030E-03 rms(broyden)= 0.92593E-03
rms(prec ) = 0.97948E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4958
7.9607 4.6676 2.5715 2.5715 1.9111 1.2631 1.2631 1.2611 1.0681 1.0681
0.9521 0.9521 0.9089 0.6570 0.3688 0.3688 0.5853 0.5853 0.1193 0.1193
0.1893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2630.40958041
-Hartree energ DENC = -4065.20378638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.91219301
PAW double counting = 3668.39007686 -3658.02219371
entropy T*S EENTRO = -0.04904370
eigenvalues EBANDS = -535.38916975
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.94357654 eV
energy without entropy = -100.89453284 energy(sigma->0) = -100.92722864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.6942731E+04 (-0.6936739E+04)
number of electron 44.9976803 magnetization
augmentation part 0.8164004 magnetization
Broyden mixing:
rms(total) = 0.10369E+02 rms(broyden)= 0.10368E+02
rms(prec ) = 0.10516E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4288
7.9646 4.6763 2.5729 2.5729 1.9049 1.2633 1.2633 1.2743 1.0729 1.0729
0.9446 0.9446 0.9169 0.6576 0.5872 0.5872 0.3688 0.3688 0.0000 0.1203
0.1203 0.1792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2630.40958041
-Hartree energ DENC = -4065.20753071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.91229447
PAW double counting = 3668.39540607 -3658.02753134
entropy T*S EENTRO = -0.02024117
eigenvalues EBANDS = -7478.14531264
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7043.67456822 eV
energy without entropy = -7043.65432704 energy(sigma->0) = -7043.66782116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.6050690E+05 (-0.6757443E+05)
number of electron 44.7664781 magnetization
augmentation part 0.5942923 magnetization
Broyden mixing:
rms(total) = 0.79721E+02 rms(broyden)= 0.79721E+02
rms(prec ) = 0.79756E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3661
7.9685 4.6729 2.5679 2.5679 1.9133 1.2625 1.2625 1.2769 1.0652 1.0652
0.9538 0.9538 0.9035 0.6576 0.5853 0.5853 0.3688 0.3688 0.1206 0.1206
0.1806 0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2630.40958041
-Hartree energ DENC = -4065.05614341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.15891208
PAW double counting = 3669.79879751 -3659.43065803
entropy T*S EENTRO = -0.05231007
eigenvalues EBANDS = -67985.41237040
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -67550.57542520 eV
energy without entropy = -67550.52311513 energy(sigma->0) = -67550.55798851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) : 0.5147505E+05 (-0.1564911E+05)
number of electron 44.4493425 magnetization
augmentation part 0.3103858 magnetization
Broyden mixing:
rms(total) = 0.43843E+02 rms(broyden)= 0.43843E+02
rms(prec ) = 0.43927E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3101
7.9913 4.6904 2.5701 2.5701 1.9324 1.2704 1.2704 1.2492 1.0639 1.0639
0.9749 0.9154 0.9154 0.6575 0.5856 0.5856 0.3688 0.3688 0.1682 0.1147
0.1147 0.0003 0.0003 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2630.40958041
-Hartree energ DENC = -4064.56931106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.20668384
PAW double counting = 3705.82510117 -3695.45962643
entropy T*S EENTRO = -0.05641895
eigenvalues EBANDS = -16510.89086796
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -16075.52609225 eV
energy without entropy = -16075.46967330 energy(sigma->0) = -16075.50728594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) : 0.4432307E+04 (-0.1087351E+05)
number of electron 46.6386885 magnetization
augmentation part 0.3061844 magnetization
Broyden mixing:
rms(total) = 0.73784E+02 rms(broyden)= 0.73784E+02
rms(prec ) = 0.73850E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2585
7.9980 4.6872 2.5711 2.5711 1.9358 1.2755 1.2755 1.2495 1.0593 1.0593
0.9671 0.9228 0.9228 0.6581 0.5855 0.5855 0.3688 0.3688 0.1710 0.1140
0.1140 0.0015 0.0006 0.0003 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2630.40958041
-Hartree energ DENC = -4052.70574900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.67109412
PAW double counting = 3715.97233302 -3705.59117993
entropy T*S EENTRO = -0.05641885
eigenvalues EBANDS = -12089.92715690
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -11643.21873042 eV
energy without entropy = -11643.16231157 energy(sigma->0) = -11643.19992414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) :-0.1737150E+05 (-0.2332658E+05)
number of electron 44.3785663 magnetization
augmentation part 0.3441884 magnetization
Broyden mixing:
rms(total) = 0.89034E+02 rms(broyden)= 0.89034E+02
rms(prec ) = 0.89146E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2108
8.0049 4.6956 2.5865 2.5865 1.9202 1.2757 1.2757 1.2433 1.0624 1.0624
0.9962 0.9064 0.9064 0.6577 0.5818 0.5818 0.3688 0.3688 0.1729 0.1109
0.1109 0.0018 0.0018 0.0002 0.0002 0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2630.40958041
-Hartree energ DENC = -4053.99566674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.60314498
PAW double counting = 3716.40801755 -3706.02767283
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -29461.06774815
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -29014.71799702 eV
energy without entropy = -29014.66157806 energy(sigma->0) = -29014.69919070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.7168542E+05 (-0.6860109E+05)
number of electron 45.0838042 magnetization
augmentation part -0.2470891 magnetization
Broyden mixing:
rms(total) = 0.97429E+02 rms(broyden)= 0.97429E+02
rms(prec ) = 0.97546E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1669
8.0206 4.6895 2.5943 2.5943 1.9068 1.2763 1.2763 1.2488 1.0772 1.0772
0.9961 0.8984 0.8984 0.6577 0.5829 0.5829 0.3688 0.3688 0.1683 0.1081
0.1081 0.0025 0.0025 0.0008 0.0016 0.0002 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2630.40958041
-Hartree energ DENC = -4050.48457875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.56909865
PAW double counting = 3668.44486796 -3658.06368526
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -101148.96738010
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100700.13974933 eV
energy without entropy = -100700.08333038 energy(sigma->0) = -100700.12094301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.9482753E+06 (-0.3873504E+06)
number of electron 46.7131305 magnetization
augmentation part -2.8452136 magnetization
Broyden mixing:
rms(total) = 0.16192E+03 rms(broyden)= 0.16192E+03
rms(prec ) = 0.16197E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1261
8.0238 4.6916 2.6655 2.5226 1.9093 1.2835 1.2835 1.2486 1.0766 1.0766
0.9880 0.9007 0.9007 0.6579 0.5827 0.5827 0.3688 0.3688 0.1723 0.1085
0.1085 0.0032 0.0032 0.0009 0.0019 0.0002 0.0002 0.0011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2630.40958041
-Hartree energ DENC = -4049.71990039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.79622288
PAW double counting = 3684.60581099 -3674.22656124
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -1049425.27490374
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1048975.45740333 eV
energy without entropy = -1048975.40098438 energy(sigma->0) = -1048975.43859702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
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| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| Error EDDDAV: Call to ZHEGV failed. Returncode = 15 2 16 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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