vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.08.20 00:43:11
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = 191-->195: H radical away from DMDMOS, DMDMOS (Si-OH) lost CH3 radical by H atom attack (TSS)
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 95
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.77 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: 191-->195: H radical away from DMDMOS, D
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.410 0.461 0.561- 2 1.65 3 1.67 5 1.89
2 0.481 0.501 0.520- 4 1.43 1 1.65
3 0.396 0.355 0.531- 6 1.45 1 1.67
4 0.541 0.454 0.502- 8 1.10 9 1.10 10 1.11 2 1.43
5 0.336 0.536 0.547- 13 1.10 12 1.10 11 1.10 1 1.89
6 0.369 0.300 0.601- 14 1.10 15 1.11 16 1.11 3 1.45
7 0.420 0.532 0.334- 17 1.10 18 1.13 19 1.14 20 1.28
8 0.533 0.381 0.504- 4 1.10
9 0.559 0.474 0.435- 4 1.10
10 0.580 0.472 0.551- 4 1.11
11 0.300 0.520 0.492- 5 1.10
12 0.308 0.530 0.610- 5 1.10
13 0.352 0.606 0.541- 5 1.10
14 0.366 0.231 0.577- 6 1.10
15 0.401 0.302 0.661- 6 1.11
16 0.318 0.323 0.621- 6 1.11
17 0.410 0.553 0.266- 7 1.10
18 0.444 0.464 0.323- 7 1.13
19 0.368 0.507 0.352- 7 1.14
20 0.453 0.592 0.376- 7 1.28
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)
0.410432530 0.460839330 0.561042900
0.480711320 0.501474950 0.519744820
0.396386190 0.355143160 0.531247150
0.541465390 0.453878920 0.501923100
0.335511380 0.536273760 0.546560080
0.368868180 0.299978160 0.601402690
0.420479360 0.531982050 0.334459810
0.533419820 0.381113510 0.503732240
0.558951210 0.473619330 0.434938410
0.580343660 0.471951940 0.551108190
0.300395900 0.520431870 0.491953160
0.307913550 0.529716230 0.609878450
0.352345290 0.605629950 0.540599460
0.366165510 0.230969530 0.576682630
0.400827310 0.302217740 0.661471350
0.318350240 0.322710120 0.620912130
0.410499620 0.552828670 0.265540300
0.443689680 0.464240480 0.323422250
0.368154890 0.507416170 0.352213520
0.453078020 0.592009460 0.376475910
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.050000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.066666667 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000
Length of vectors
0.050000000 0.066666667 0.066666667
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 33
number of dos NEDOS = 301 number of ions NIONS = 20
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 627200
max r-space proj IRMAX = 1586 max aug-charges IRDMAX= 4859
dimension x,y,z NGX = 98 NGY = 80 NGZ = 80
dimension x,y,z NGXF= 196 NGYF= 160 NGZF= 160
support grid NGXF= 196 NGYF= 160 NGZF= 160
ions per type = 1 2 4 13
NGX,Y,Z is equivalent to a cutoff of 8.15, 8.87, 8.87 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.29, 17.73, 17.73 a.u.
SYSTEM = 191-->195: H radical away from DMDMOS, D
POSCAR = 191-->195: H radical away from DMDMOS, D
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 32.61 24.46 24.46*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 95; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.914E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 16.00 12.01 1.00
Ionic Valenz
ZVAL = 4.00 6.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.77 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 45.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.76E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 225.00 1518.37
Fermi-wavevector in a.u.,A,eV,Ry = 0.352702 0.666511 1.692549 0.124399
Thomas-Fermi vector in A = 1.266362
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 10
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4500.00
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.41043253 0.46083933 0.56104290
0.48071132 0.50147495 0.51974482
0.39638619 0.35514316 0.53124715
0.54146539 0.45387892 0.50192310
0.33551138 0.53627376 0.54656008
0.36886818 0.29997816 0.60140269
0.42047936 0.53198205 0.33445981
0.53341982 0.38111351 0.50373224
0.55895121 0.47361933 0.43493841
0.58034366 0.47195194 0.55110819
0.30039590 0.52043187 0.49195316
0.30791355 0.52971623 0.60987845
0.35234529 0.60562995 0.54059946
0.36616551 0.23096953 0.57668263
0.40082731 0.30221774 0.66147135
0.31835024 0.32271012 0.62091213
0.41049962 0.55282867 0.26554030
0.44368968 0.46424048 0.32342225
0.36815489 0.50741617 0.35221352
0.45307802 0.59200946 0.37647591
position of ions in cartesian coordinates (Angst):
8.20865060 6.91258995 8.41564350
9.61422640 7.52212425 7.79617230
7.92772380 5.32714740 7.96870725
10.82930780 6.80818380 7.52884650
6.71022760 8.04410640 8.19840120
7.37736360 4.49967240 9.02104035
8.40958720 7.97973075 5.01689715
10.66839640 5.71670265 7.55598360
11.17902420 7.10428995 6.52407615
11.60687320 7.07927910 8.26662285
6.00791800 7.80647805 7.37929740
6.15827100 7.94574345 9.14817675
7.04690580 9.08444925 8.10899190
7.32331020 3.46454295 8.65023945
8.01654620 4.53326610 9.92207025
6.36700480 4.84065180 9.31368195
8.20999240 8.29243005 3.98310450
8.87379360 6.96360720 4.85133375
7.36309780 7.61124255 5.28320280
9.06156040 8.88014190 5.64713865
--------------------------------------------------------------------------------------------------------
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 254117. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1814. kBytes
fftplans : 59758. kBytes
grid : 148047. kBytes
one-center: 61. kBytes
wavefun : 14437. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 65 NGY = 49 NGZ = 49
(NGX =196 NGY =160 NGZ =160)
gives a total of 156065 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 45.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1494
Maximum index for augmentation-charges 1500 (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) : 0.3468898E+03 (-0.9517880E+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 = 2509.59394738
-Hartree energ DENC = -3745.07535953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.67404090
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = 0.01461419
eigenvalues EBANDS = -276.92911326
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 346.88980244 eV
energy without entropy = 346.87518826 energy(sigma->0) = 346.88493105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 105
total energy-change (2. order) :-0.2707255E+03 (-0.2590606E+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 = 2509.59394738
-Hartree energ DENC = -3745.07535953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.67404090
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.05377329
eigenvalues EBANDS = -547.58620987
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 76.16431836 eV
energy without entropy = 76.21809165 energy(sigma->0) = 76.18224279
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.1630318E+03 (-0.1620359E+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 = 2509.59394738
-Hartree energ DENC = -3745.07535953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.67404090
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -710.61540267
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.86752011 eV
energy without entropy = -86.81110115 energy(sigma->0) = -86.84871379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 78
total energy-change (2. order) :-0.2574665E+02 (-0.2569131E+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 = 2509.59394738
-Hartree energ DENC = -3745.07535953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.67404090
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -736.36204919
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -112.61416662 eV
energy without entropy = -112.55774767 energy(sigma->0) = -112.59536031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.7575197E+00 (-0.7569400E+00)
number of electron 44.9999943 magnetization
augmentation part 2.0535547 magnetization
Broyden mixing:
rms(total) = 0.18577E+01 rms(broyden)= 0.18561E+01
rms(prec ) = 0.20315E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2509.59394738
-Hartree energ DENC = -3745.07535953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.67404090
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -737.11956893
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -113.37168637 eV
energy without entropy = -113.31526741 energy(sigma->0) = -113.35288005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 81
total energy-change (2. order) : 0.9781769E+01 (-0.2493865E+01)
number of electron 44.9999950 magnetization
augmentation part 1.7571027 magnetization
Broyden mixing:
rms(total) = 0.91616E+00 rms(broyden)= 0.91591E+00
rms(prec ) = 0.97019E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2775
1.2775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2509.59394738
-Hartree energ DENC = -3840.93632991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.09356654
PAW double counting = 2008.79410866 -1998.20381869
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -635.88373862
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -103.58991689 eV
energy without entropy = -103.53349793 energy(sigma->0) = -103.57111057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) : 0.1326604E+01 (-0.3379952E+00)
number of electron 44.9999950 magnetization
augmentation part 1.7138912 magnetization
Broyden mixing:
rms(total) = 0.45612E+00 rms(broyden)= 0.45603E+00
rms(prec ) = 0.48347E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5091
1.2332 1.7851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2509.59394738
-Hartree energ DENC = -3882.92316537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 135.68928064
PAW double counting = 2815.64265300 -2805.19330381
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -595.02507222
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.26331263 eV
energy without entropy = -102.20689367 energy(sigma->0) = -102.24450631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) : 0.4240169E+00 (-0.5993373E-01)
number of electron 44.9999950 magnetization
augmentation part 1.7291827 magnetization
Broyden mixing:
rms(total) = 0.11877E+00 rms(broyden)= 0.11874E+00
rms(prec ) = 0.13937E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5041
2.2694 1.1215 1.1215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2509.59394738
-Hartree energ DENC = -3906.42553983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.21113696
PAW double counting = 3312.24713768 -3301.77657970
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -572.64174602
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.83929578 eV
energy without entropy = -101.78287682 energy(sigma->0) = -101.82048946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) : 0.7804421E-01 (-0.8938704E-02)
number of electron 44.9999950 magnetization
augmentation part 1.7161084 magnetization
Broyden mixing:
rms(total) = 0.43802E-01 rms(broyden)= 0.43777E-01
rms(prec ) = 0.62683E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4532
2.1628 1.5932 1.0283 1.0283
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2509.59394738
-Hartree energ DENC = -3920.02365237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.91177722
PAW double counting = 3469.30291563 -3458.85016507
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -559.64842211
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.76125156 eV
energy without entropy = -101.70483260 energy(sigma->0) = -101.74244524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 87
total energy-change (2. order) : 0.1443679E-01 (-0.1700971E-02)
number of electron 44.9999950 magnetization
augmentation part 1.7145044 magnetization
Broyden mixing:
rms(total) = 0.25865E-01 rms(broyden)= 0.25859E-01
rms(prec ) = 0.42956E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4922
2.0387 2.0387 1.0409 1.1713 1.1713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2509.59394738
-Hartree energ DENC = -3924.75914933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.01906013
PAW double counting = 3455.70276909 -3445.22922220
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -555.02656760
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.74681477 eV
energy without entropy = -101.69039581 energy(sigma->0) = -101.72800845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 87
total energy-change (2. order) : 0.8158342E-02 (-0.6339833E-03)
number of electron 44.9999950 magnetization
augmentation part 1.7163633 magnetization
Broyden mixing:
rms(total) = 0.13693E-01 rms(broyden)= 0.13690E-01
rms(prec ) = 0.27899E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5976
2.5779 2.5779 1.2033 1.0417 1.0923 1.0923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2509.59394738
-Hartree energ DENC = -3930.10030164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.12680657
PAW double counting = 3443.78032895 -3433.29210727
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -549.79967818
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.73865643 eV
energy without entropy = -101.68223747 energy(sigma->0) = -101.71985011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 81
total energy-change (2. order) : 0.3997532E-02 (-0.6321288E-03)
number of electron 44.9999950 magnetization
augmentation part 1.7143424 magnetization
Broyden mixing:
rms(total) = 0.83027E-02 rms(broyden)= 0.83004E-02
rms(prec ) = 0.16477E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6479
3.2190 2.4518 1.3631 1.3631 0.9630 1.0877 1.0877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2509.59394738
-Hartree energ DENC = -3936.39293371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.24912536
PAW double counting = 3430.94635773 -3420.45332028
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -543.63018313
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.73465890 eV
energy without entropy = -101.67823994 energy(sigma->0) = -101.71585258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 78
total energy-change (2. order) :-0.2217229E-02 (-0.2585873E-03)
number of electron 44.9999950 magnetization
augmentation part 1.7134626 magnetization
Broyden mixing:
rms(total) = 0.57607E-02 rms(broyden)= 0.57585E-02
rms(prec ) = 0.10499E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8222
4.4015 2.5085 2.1862 1.1907 1.0113 1.0304 1.1246 1.1246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2509.59394738
-Hartree energ DENC = -3939.71667782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.29003401
PAW double counting = 3428.09223887 -3417.59710166
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -540.35166466
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.73687613 eV
energy without entropy = -101.68045717 energy(sigma->0) = -101.71806981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 78
total energy-change (2. order) :-0.6196169E-02 (-0.1710597E-03)
number of electron 44.9999950 magnetization
augmentation part 1.7141641 magnetization
Broyden mixing:
rms(total) = 0.35438E-02 rms(broyden)= 0.35425E-02
rms(prec ) = 0.57408E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8907
5.2894 2.5800 2.2962 1.3644 1.3644 1.0837 1.0837 0.9773 0.9773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2509.59394738
-Hartree energ DENC = -3942.14504162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.29936799
PAW double counting = 3426.00122658 -3415.50344134
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -537.94147904
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.74307230 eV
energy without entropy = -101.68665334 energy(sigma->0) = -101.72426598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 81
total energy-change (2. order) :-0.5525818E-02 (-0.7166836E-04)
number of electron 44.9999950 magnetization
augmentation part 1.7136362 magnetization
Broyden mixing:
rms(total) = 0.20320E-02 rms(broyden)= 0.20313E-02
rms(prec ) = 0.35477E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9984
6.3818 2.9485 2.2795 1.7816 1.2272 1.2272 1.1092 1.1092 0.9598 0.9598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2509.59394738
-Hartree energ DENC = -3942.85755115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.30044778
PAW double counting = 3427.05707885 -3416.55993347
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -537.23493526
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.74859812 eV
energy without entropy = -101.69217916 energy(sigma->0) = -101.72979180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 78
total energy-change (2. order) :-0.4307181E-02 (-0.5234588E-04)
number of electron 44.9999950 magnetization
augmentation part 1.7134612 magnetization
Broyden mixing:
rms(total) = 0.15868E-02 rms(broyden)= 0.15863E-02
rms(prec ) = 0.23475E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0562
6.6197 3.6239 2.3393 2.1434 1.5089 1.0820 1.0820 1.1512 1.1512 0.9582
0.9582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2509.59394738
-Hartree energ DENC = -3943.03029436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.29062681
PAW double counting = 3427.73121138 -3417.23317575
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -537.05756851
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.75290530 eV
energy without entropy = -101.69648634 energy(sigma->0) = -101.73409898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.2624176E-02 (-0.4012501E-04)
number of electron 44.9999950 magnetization
augmentation part 1.7135315 magnetization
Broyden mixing:
rms(total) = 0.75967E-03 rms(broyden)= 0.75899E-03
rms(prec ) = 0.11596E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1223
7.3677 4.1684 2.4406 2.4406 1.4674 1.0992 1.0992 1.1470 1.1470 1.1753
0.9579 0.9579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2509.59394738
-Hartree energ DENC = -3943.12742795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.28660413
PAW double counting = 3428.49278809 -3417.99438727
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -536.95940161
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.75552947 eV
energy without entropy = -101.69911051 energy(sigma->0) = -101.73672315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 87
total energy-change (2. order) :-0.8723659E-03 (-0.1111231E-04)
number of electron 44.9999950 magnetization
augmentation part 1.7136170 magnetization
Broyden mixing:
rms(total) = 0.71521E-03 rms(broyden)= 0.71488E-03
rms(prec ) = 0.92457E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1375
7.5999 4.6909 2.5521 2.5521 1.4663 1.4663 1.3450 1.0580 1.0580 0.9385
0.9385 1.0611 1.0611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2509.59394738
-Hartree energ DENC = -3943.12653782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.28360809
PAW double counting = 3427.73628232 -3417.23775741
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -536.95829215
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.75640184 eV
energy without entropy = -101.69998288 energy(sigma->0) = -101.73759552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 60
total energy-change (2. order) :-0.4374233E-03 (-0.3574825E-05)
number of electron 44.9999950 magnetization
augmentation part 1.7135191 magnetization
Broyden mixing:
rms(total) = 0.29625E-03 rms(broyden)= 0.29601E-03
rms(prec ) = 0.45884E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1871
7.9868 5.3383 2.7467 2.5186 1.9988 1.0904 1.0904 1.3021 1.3021 1.1175
1.1175 1.1416 0.9345 0.9345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2509.59394738
-Hartree energ DENC = -3943.13714023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.28357358
PAW double counting = 3427.48780490 -3416.98945516
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -536.94791749
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.75683926 eV
energy without entropy = -101.70042030 energy(sigma->0) = -101.73803294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 60
total energy-change (2. order) :-0.2188376E-03 (-0.1832145E-05)
number of electron 44.9999950 magnetization
augmentation part 1.7134717 magnetization
Broyden mixing:
rms(total) = 0.22428E-03 rms(broyden)= 0.22405E-03
rms(prec ) = 0.32079E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1611
8.1214 5.6628 2.8728 2.5233 2.1441 1.3750 1.0832 1.0832 1.2390 1.2390
0.9561 0.9561 1.0134 1.0733 1.0733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2509.59394738
-Hartree energ DENC = -3943.14387305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.28330276
PAW double counting = 3427.40144500 -3416.90310956
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -536.94111838
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.75705810 eV
energy without entropy = -101.70063914 energy(sigma->0) = -101.73825178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 60
total energy-change (2. order) :-0.9713567E-04 (-0.4877746E-06)
number of electron 44.9999950 magnetization
augmentation part 1.7134917 magnetization
Broyden mixing:
rms(total) = 0.13101E-03 rms(broyden)= 0.13095E-03
rms(prec ) = 0.20334E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2092
8.3663 5.9788 3.3014 2.5127 2.3051 1.5892 1.5892 1.1121 1.1121 1.1285
1.1285 1.1679 1.1679 1.0057 0.9408 0.9408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2509.59394738
-Hartree energ DENC = -3943.13908907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.28280500
PAW double counting = 3427.36407753 -3416.86568924
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -536.94555459
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.75715524 eV
energy without entropy = -101.70073628 energy(sigma->0) = -101.73834892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 60
total energy-change (2. order) :-0.8633047E-04 (-0.5613589E-06)
number of electron 44.9999950 magnetization
augmentation part 1.7135104 magnetization
Broyden mixing:
rms(total) = 0.79501E-04 rms(broyden)= 0.79404E-04
rms(prec ) = 0.11443E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2456
8.4047 6.5700 3.8886 2.6376 2.4492 2.0031 1.1695 1.1695 1.3276 1.3276
1.1134 1.1134 0.9705 0.9491 0.9491 1.0659 1.0659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2509.59394738
-Hartree energ DENC = -3943.14630735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.28264031
PAW double counting = 3427.34879576 -3416.85040150
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -536.93826392
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.75724157 eV
energy without entropy = -101.70082261 energy(sigma->0) = -101.73843525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 69
total energy-change (2. order) :-0.2544787E-04 (-0.1427117E-06)
number of electron 44.9999950 magnetization
augmentation part 1.7135062 magnetization
Broyden mixing:
rms(total) = 0.48205E-04 rms(broyden)= 0.48175E-04
rms(prec ) = 0.70568E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2349
8.4436 6.8130 4.1817 2.6822 2.4131 1.8960 1.4657 1.4657 1.4747 1.1234
1.1234 1.1048 1.1048 1.0698 1.0698 0.9282 0.9337 0.9337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2509.59394738
-Hartree energ DENC = -3943.14968796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.28266627
PAW double counting = 3427.38127673 -3416.88290069
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -536.93491650
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.75726701 eV
energy without entropy = -101.70084806 energy(sigma->0) = -101.73846069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 60
total energy-change (2. order) :-0.1294934E-04 (-0.4420790E-07)
number of electron 44.9999950 magnetization
augmentation part 1.7134998 magnetization
Broyden mixing:
rms(total) = 0.37300E-04 rms(broyden)= 0.37277E-04
rms(prec ) = 0.49968E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2754
8.5311 7.1415 4.5854 2.9436 2.3788 2.3788 1.9764 1.1984 1.1984 1.3210
1.3210 1.0927 1.0927 1.1254 1.1254 0.9418 0.9418 1.0042 0.9349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2509.59394738
-Hartree energ DENC = -3943.15434023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.28276430
PAW double counting = 3427.37272906 -3416.87436733
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -536.93036089
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.75727996 eV
energy without entropy = -101.70086100 energy(sigma->0) = -101.73847364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 60
total energy-change (2. order) :-0.6900753E-05 (-0.2690895E-07)
number of electron 44.9999950 magnetization
augmentation part 1.7134998 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2509.59394738
-Hartree energ DENC = -3943.15548573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.28274162
PAW double counting = 3427.36655924 -3416.86819541
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -536.92920172
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.75728686 eV
energy without entropy = -101.70086791 energy(sigma->0) = -101.73848054
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5916 2 -80.5109 3 -80.3518 4 -59.5697 5 -58.2011
6 -59.5344 7 -58.1803 8 -41.8079 9 -41.7954 10 -41.7831
11 -41.7966 12 -41.8160 13 -41.8597 14 -41.8226 15 -41.7185
16 -41.8172 17 -41.2909 18 -41.1996 19 -41.2360 20 -40.8197
E-fermi : -2.9496 XC(G=0): -0.6180 alpha+bet : -0.2554
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2000 2.00000
2 -24.7826 2.00000
3 -17.2676 2.00000
4 -16.6568 2.00000
5 -16.5498 2.00000
6 -16.4690 2.00000
7 -12.7175 2.00000
8 -11.6157 2.00000
9 -10.8972 2.00000
10 -10.8098 2.00000
11 -10.5840 2.00000
12 -10.4083 2.00000
13 -9.7966 2.00000
14 -9.6606 2.00000
15 -9.2876 2.00000
16 -8.7604 2.00000
17 -8.6862 2.00000
18 -8.3872 2.00000
19 -7.6887 2.00000
20 -7.2267 2.00000
21 -6.9746 2.00000
22 -6.5629 2.00000
23 -2.9496 1.00000
24 -0.5413 -0.00000
25 -0.1795 -0.00000
26 -0.1566 -0.00000
27 0.1636 -0.00000
28 0.2454 -0.00000
29 0.3019 -0.00000
30 0.4095 -0.00000
31 0.4617 -0.00000
32 0.5783 -0.00000
33 0.6388 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.614 27.373 -0.001 -0.015 0.004 -0.002 -0.028 0.007
27.373 38.205 -0.001 -0.020 0.005 -0.003 -0.038 0.010
-0.001 -0.001 4.352 0.000 0.002 8.120 0.000 0.004
-0.015 -0.020 0.000 4.351 -0.002 0.000 8.117 -0.003
0.004 0.005 0.002 -0.002 4.350 0.004 -0.003 8.116
-0.002 -0.003 8.120 0.000 0.004 15.157 0.001 0.008
-0.028 -0.038 0.000 8.117 -0.003 0.001 15.152 -0.005
0.007 0.010 0.004 -0.003 8.116 0.008 -0.005 15.151
total augmentation occupancy for first ion, spin component: 1
8.966 -4.490 -0.652 -2.094 0.852 0.294 0.685 -0.398
-4.490 2.577 0.472 1.453 -0.656 -0.199 -0.400 0.284
-0.652 0.472 5.059 0.184 0.517 -1.599 -0.080 -0.269
-2.094 1.453 0.184 2.238 -0.670 -0.079 -0.503 0.281
0.852 -0.656 0.517 -0.670 4.937 -0.270 0.283 -1.506
0.294 -0.199 -1.599 -0.079 -0.270 0.530 0.029 0.118
0.685 -0.400 -0.080 -0.503 0.283 0.029 0.149 -0.104
-0.398 0.284 -0.269 0.281 -1.506 0.118 -0.104 0.484
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.68551 1.68551 1.68551
Ewald 573.20472 1134.08911 802.29959 93.43236 -374.70697 -281.97800
Hartree 984.70743 1563.37524 1395.07086 58.48067 -310.02128 -186.91597
E(xc) -171.90932 -171.85653 -172.18610 0.18480 -0.11391 -0.21655
Local -1998.53244 -3135.79705 -2647.59656 -144.13752 679.75066 457.66983
n-local -61.45826 -63.53605 -68.43940 -0.67216 -1.04780 -2.18617
augment 7.57716 7.80274 8.45970 -0.07805 0.42238 0.81292
Kinetic 658.78956 658.13504 678.15857 -9.88934 3.30103 11.19058
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.9356382 -6.1019912 -2.5478346 -2.6792404 -2.4159070 -1.6233632
in kB -2.1133211 -2.1725493 -0.9071295 -0.9539152 -0.8601581 -0.5779813
external PRESSURE = -1.7310000 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4500.00
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.429E+02 -.558E+02 -.116E+03 -.439E+02 0.556E+02 0.120E+03 0.117E+01 0.294E+00 -.270E+01 -.188E-03 -.616E-05 -.106E-03
-.706E+02 -.175E+03 -.361E+02 0.659E+02 0.207E+03 0.319E+02 0.469E+01 -.317E+02 0.391E+01 -.209E-03 -.972E-04 -.196E-04
0.146E+02 0.132E+03 0.119E+03 -.598E+01 -.141E+03 -.152E+03 -.864E+01 0.855E+01 0.333E+02 -.739E-04 -.825E-04 0.487E-04
-.205E+03 0.508E+02 0.207E+02 0.211E+03 -.542E+02 -.221E+02 -.608E+01 0.345E+01 0.140E+01 0.128E-03 -.132E-03 -.765E-04
0.104E+03 -.792E+02 -.240E+02 -.103E+03 0.780E+02 0.231E+02 -.141E+01 0.118E+01 0.818E+00 0.163E-04 -.985E-04 -.774E-04
0.784E+02 0.147E+03 -.115E+03 -.806E+02 -.151E+03 0.120E+03 0.222E+01 0.416E+01 -.479E+01 -.144E-05 0.114E-04 -.111E-03
0.102E+01 -.531E+02 0.884E+02 0.852E-01 0.543E+02 -.870E+02 -.871E+00 -.923E+00 -.143E+01 -.497E-05 0.568E-05 0.109E-03
-.294E+02 0.690E+02 0.303E+01 0.287E+02 -.745E+02 -.294E+01 0.795E+00 0.557E+01 -.123E+00 0.129E-04 -.121E-04 -.181E-04
-.517E+02 -.111E+02 0.593E+02 0.534E+02 0.125E+02 -.643E+02 -.177E+01 -.150E+01 0.509E+01 0.204E-04 -.187E-04 -.719E-05
-.710E+02 -.117E+02 -.409E+02 0.748E+02 0.130E+02 0.446E+02 -.394E+01 -.134E+01 -.369E+01 0.211E-04 -.179E-04 -.288E-04
0.608E+02 -.238E+01 0.384E+02 -.640E+02 0.120E+01 -.424E+02 0.343E+01 0.112E+01 0.393E+01 0.743E-04 0.920E-05 0.762E-04
0.486E+02 -.112E+02 -.556E+02 -.514E+02 0.108E+02 0.602E+02 0.271E+01 0.451E+00 -.465E+01 0.526E-04 -.482E-05 -.127E-03
0.325E+01 -.720E+02 -.253E+01 -.159E+01 0.773E+02 0.205E+01 -.166E+01 -.521E+01 0.463E+00 -.358E-04 -.122E-03 -.102E-04
0.131E+02 0.777E+02 0.849E+01 -.134E+02 -.829E+02 -.104E+02 0.272E+00 0.532E+01 0.188E+01 0.106E-05 0.382E-04 0.344E-05
-.264E+02 0.216E+02 -.691E+02 0.295E+02 -.214E+02 0.736E+02 -.320E+01 -.168E+00 -.457E+01 -.303E-04 -.168E-04 -.573E-04
0.708E+02 0.420E+01 -.321E+02 -.758E+02 -.263E+01 0.335E+02 0.505E+01 -.166E+01 -.151E+01 0.311E-04 -.167E-04 -.323E-04
0.110E+02 -.221E+02 0.656E+02 -.117E+02 0.242E+02 -.709E+02 0.106E+01 -.145E+01 0.514E+01 0.113E-04 -.752E-05 0.867E-04
-.210E+02 0.438E+02 0.366E+02 0.235E+02 -.473E+02 -.369E+02 -.187E+01 0.459E+01 0.835E+00 -.224E-04 0.423E-04 0.376E-04
0.553E+02 0.885E+01 0.163E+02 -.588E+02 -.941E+01 -.146E+02 0.444E+01 0.173E+01 -.889E+00 0.505E-04 0.151E-04 0.179E-04
-.234E+02 -.515E+02 0.441E+01 0.231E+02 0.510E+02 -.427E+01 -.186E+01 -.252E+01 -.172E+01 -.344E-04 -.413E-04 -.232E-04
-----------------------------------------------------------------------------------------------
0.548E+01 0.101E+02 -.307E+02 0.107E-13 -.107E-12 -.755E-13 -.547E+01 -.101E+02 0.307E+02 -.180E-03 -.552E-03 -.315E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.20865 6.91259 8.41564 0.173746 0.074110 0.942111
9.61423 7.52212 7.79617 0.018255 -0.022914 -0.299442
7.92772 5.32715 7.96871 -0.052191 -0.093956 0.085612
10.82931 6.80818 7.52885 -0.100596 0.011803 -0.045418
6.71023 8.04411 8.19840 -0.043266 -0.045921 -0.006027
7.37736 4.49967 9.02104 0.024677 -0.062832 -0.051409
8.40959 7.97973 5.01690 0.234080 0.263483 0.036863
10.66840 5.71670 7.55598 0.046346 0.080158 -0.034243
11.17902 7.10429 6.52408 -0.035820 -0.083991 0.101192
11.60687 7.07928 8.26662 -0.182821 0.023539 -0.027676
6.00792 7.80648 7.37930 0.234433 -0.065139 -0.043281
6.15827 7.94574 9.14818 -0.017662 0.102598 -0.084635
7.04691 9.08445 8.10899 -0.002730 0.088476 -0.013357
7.32331 3.46454 8.65024 -0.019787 0.094787 -0.052483
8.01655 4.53327 9.92207 -0.027055 -0.043331 -0.093541
6.36700 4.84065 9.31368 0.038003 -0.094982 -0.091763
8.20999 8.29243 3.98310 0.346609 0.561614 -0.129208
8.87379 6.96361 4.85133 0.590637 1.044829 0.583238
7.36310 7.61124 5.28320 0.974696 1.172959 0.799148
9.06156 8.88014 5.64714 -2.199555 -3.005290 -1.575681
-----------------------------------------------------------------------------------
total drift: 0.005584 -0.003650 -0.001801
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -101.7572868636 eV
energy without entropy= -101.7008679052 energy(sigma->0) = -101.73848054
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.1 %
volume of typ 3: 0.2 %
volume of typ 4: 0.0 %
total charge
# of ion s p d tot
------------------------------------------
1 0.712 0.890 0.259 1.861
2 1.245 2.916 0.012 4.173
3 1.249 2.899 0.012 4.160
4 0.666 1.442 0.039 2.147
5 0.676 1.485 0.017 2.178
6 0.668 1.438 0.038 2.144
7 0.657 1.429 0.018 2.104
8 0.165 0.002 0.000 0.168
9 0.165 0.002 0.000 0.168
10 0.165 0.002 0.000 0.167
11 0.160 0.002 0.000 0.162
12 0.161 0.002 0.000 0.163
13 0.161 0.002 0.000 0.164
14 0.166 0.002 0.000 0.168
15 0.165 0.002 0.000 0.168
16 0.166 0.002 0.000 0.168
17 0.165 0.002 0.000 0.167
18 0.157 0.002 0.000 0.159
19 0.155 0.002 0.000 0.157
20 0.131 0.001 0.000 0.132
--------------------------------------------------
tot 7.96 12.52 0.40 20.88
total amount of memory used by VASP MPI-rank0 254117. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1814. kBytes
fftplans : 59758. kBytes
grid : 148047. kBytes
one-center: 61. kBytes
wavefun : 14437. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 164.751
User time (sec): 150.735
System time (sec): 14.016
Elapsed time (sec): 165.805
Maximum memory used (kb): 839304.
Average memory used (kb): N/A
Minor page faults: 293313
Major page faults: 0
Voluntary context switches: 6507