vasp.6.3.1 04May22 (build Jun 24 2022 14:24:36) complex
MD_VERSION_INFO: Compiled 2022-06-24T12:52:24-UTC in mrdevlin:/home/medea/data/
build/vasp6.3.1/17134/x86_64/src/src/build/std from svn 17134
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2022.11.25 23:29:23
running on 64 total cores
distrk: each k-point on 64 cores, 1 groups
distr: one band on NCORE= 1 cores, 64 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 258.689
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-06
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
LEPSILON = .TRUE.
NELM = 60
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 0
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.02 1.45 1.98
NPAR = 64
POTCAR: PAW_PBE S 06Sep2000
POTCAR: PAW_PBE Zr_sv 04Jan2005
POTCAR: PAW_PBE Ba_sv 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| For optimal performance we recommend to set |
| NCORE = 2 up to number-of-cores-per-socket |
| NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
| This setting can greatly improve the performance of VASP for DFT. |
| The default, NCORE=1 might be grossly inefficient on modern |
| multi-core architectures or massively parallel machines. Do your |
| own testing! More info at https://www.vasp.at/wiki/index.php/NCORE |
| Unfortunately you need to use the default for GW and RPA |
| calculations (for HF NCORE is supported but not extensively tested |
| yet). |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE S 06Sep2000
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 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 Zr_sv 04Jan2005
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
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE Ba_sv 06Sep2000
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 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
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE S 06Sep2000 :
energy of atom 1 EATOM= -276.8230
kinetic energy error for atom= 0.0263 (will be added to EATOM!!)
PAW_PBE Zr_sv 04Jan2005 :
energy of atom 2 EATOM=-1284.2219
kinetic energy error for atom= 0.0628 (will be added to EATOM!!)
PAW_PBE Ba_sv 06Sep2000 :
energy of atom 3 EATOM= -700.8560
kinetic energy error for atom= 0.0063 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.211 0.535 0.789- 15 2.56 16 2.57 19 3.18 18 3.38 17 3.46
2 0.289 0.465 0.289- 16 2.56 15 2.57 20 3.18 17 3.38 18 3.46
3 0.789 0.035 0.211- 13 2.56 14 2.57 17 3.18 20 3.38 19 3.46
4 0.711 0.965 0.711- 14 2.56 13 2.57 18 3.18 19 3.38 20 3.46
5 0.789 0.465 0.211- 15 2.56 16 2.57 17 3.18 20 3.38 19 3.46
6 0.711 0.535 0.711- 16 2.56 15 2.57 18 3.18 19 3.38 20 3.46
7 0.211 0.965 0.789- 13 2.56 14 2.57 19 3.18 18 3.38 17 3.46
8 0.289 0.035 0.289- 14 2.56 13 2.57 20 3.18 17 3.38 18 3.46
9 0.993 0.250 0.565- 13 2.55 15 2.55 17 3.18 20 3.23
10 0.507 0.750 0.065- 14 2.55 16 2.55 18 3.18 19 3.23
11 0.007 0.750 0.435- 13 2.55 15 2.55 19 3.18 18 3.23
12 0.493 0.250 0.935- 14 2.55 16 2.55 20 3.18 17 3.23
13 0.000 0.000 0.500- 9 2.55 11 2.55 3 2.56 7 2.56 4 2.57 8 2.57 18 4.09 20 4.09
14 0.500 0.000 0.000- 10 2.55 12 2.55 4 2.56 8 2.56 7 2.57 3 2.57 17 4.09 19 4.09
15 0.000 0.500 0.500- 9 2.55 11 2.55 1 2.56 5 2.56 2 2.57 6 2.57 18 4.09 20 4.09
16 0.500 0.500 0.000- 10 2.55 12 2.55 2 2.56 6 2.56 5 2.57 1 2.57 17 4.09 19 4.09
17 0.049 0.250 0.011- 9 3.18 5 3.18 3 3.18 12 3.23 2 3.38 8 3.38 7 3.46 1 3.46
14 4.09 16 4.09
18 0.451 0.750 0.511- 10 3.18 6 3.18 4 3.18 11 3.23 1 3.38 7 3.38 2 3.46 8 3.46
13 4.09 15 4.09
19 0.951 0.750 0.989- 11 3.18 7 3.18 1 3.18 10 3.23 6 3.38 4 3.38 3 3.46 5 3.46
14 4.09 16 4.09
20 0.549 0.250 0.489- 12 3.18 8 3.18 2 3.18 9 3.23 5 3.38 3 3.38 6 3.46 4 3.46
13 4.09 15 4.09
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.0581858600
B/A-ratio = 1.0153800314
C/A-ratio = 1.4226542824
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, 7.0581858600)
A2 = ( 7.1667409800, 0.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 10.0413583400, 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 orthorhombic supercell.
Subroutine GETGRP returns: Found 8 space group operations
(whereof 2 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry S_2 .
The point group associated with its full space group is D_2h.
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 orthorhombic supercell.
Subroutine GETGRP returns: Found 8 space group operations
(whereof 2 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry S_2 .
The point group associated with its full space group is D_2h.
Subroutine INISYM returns: Found 8 space group operations
(whereof 2 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 507.9340
direct lattice vectors reciprocal lattice vectors
7.166740980 0.000000000 0.000000000 0.139533437 0.000000000 0.000000000
0.000000000 10.041358340 0.000000000 0.000000000 0.099588120 0.000000000
0.000000000 0.000000000 7.058185860 0.000000000 0.000000000 0.141679465
length of vectors
7.166740980 10.041358340 7.058185860 0.139533437 0.099588120 0.141679465
position of ions in fractional coordinates (direct lattice)
0.211137500 0.534707350 0.788841000
0.288862500 0.465292650 0.288841000
0.788862500 0.034707350 0.211159000
0.711137500 0.965292650 0.711159000
0.788862500 0.465292650 0.211159000
0.711137500 0.534707350 0.711159000
0.211137500 0.965292650 0.788841000
0.288862500 0.034707350 0.288841000
0.993276940 0.250000000 0.565064560
0.506723060 0.750000000 0.065064560
0.006723060 0.750000000 0.434935440
0.493276940 0.250000000 0.934935440
0.000000000 0.000000000 0.500000000
0.500000000 0.000000000 0.000000000
0.000000000 0.500000000 0.500000000
0.500000000 0.500000000 0.000000000
0.049194470 0.250000000 0.011411640
0.450805530 0.750000000 0.511411640
0.950805530 0.750000000 0.988588360
0.549194470 0.250000000 0.488588360
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: 4 3 4
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.034883359 0.000000000 0.000000000 0.250000000 0.000000000 0.000000000
0.000000000 0.033196040 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.035419866 0.000000000 0.000000000 0.250000000
Length of vectors
0.034883359 0.033196040 0.035419866
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 18 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.250000 0.000000 0.000000 2.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.333333 0.000000 2.000000
0.250000 0.333333 0.000000 4.000000
0.500000 0.333333 0.000000 2.000000
0.000000 0.000000 0.250000 2.000000
0.250000 0.000000 0.250000 4.000000
0.500000 0.000000 0.250000 2.000000
0.000000 0.333333 0.250000 4.000000
0.250000 0.333333 0.250000 8.000000
0.500000 0.333333 0.250000 4.000000
0.000000 0.000000 0.500000 1.000000
0.250000 0.000000 0.500000 2.000000
0.500000 0.000000 0.500000 1.000000
0.000000 0.333333 0.500000 2.000000
0.250000 0.333333 0.500000 4.000000
0.500000 0.333333 0.500000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.034883 0.000000 0.000000 2.000000
0.069767 0.000000 0.000000 1.000000
0.000000 0.033196 0.000000 2.000000
0.034883 0.033196 0.000000 4.000000
0.069767 0.033196 0.000000 2.000000
0.000000 0.000000 0.035420 2.000000
0.034883 0.000000 0.035420 4.000000
0.069767 0.000000 0.035420 2.000000
0.000000 0.033196 0.035420 4.000000
0.034883 0.033196 0.035420 8.000000
0.069767 0.033196 0.035420 4.000000
0.000000 0.000000 0.070840 1.000000
0.034883 0.000000 0.070840 2.000000
0.069767 0.000000 0.070840 1.000000
0.000000 0.033196 0.070840 2.000000
0.034883 0.033196 0.070840 4.000000
0.069767 0.033196 0.070840 2.000000
Subroutine IBZKPT_HF returns following result:
==============================================
Found 48 k-points in 1st BZ
the following 48 k-points will be used (e.g. in the exchange kernel)
Following reciprocal coordinates: # in IRBZ
0.000000 0.000000 0.000000 0.02083333 1 t-inv F
0.250000 0.000000 0.000000 0.02083333 2 t-inv F
0.500000 0.000000 0.000000 0.02083333 3 t-inv F
0.000000 0.333333 0.000000 0.02083333 4 t-inv F
0.250000 0.333333 0.000000 0.02083333 5 t-inv F
0.500000 0.333333 0.000000 0.02083333 6 t-inv F
0.000000 0.000000 0.250000 0.02083333 7 t-inv F
0.250000 0.000000 0.250000 0.02083333 8 t-inv F
0.500000 0.000000 0.250000 0.02083333 9 t-inv F
0.000000 0.333333 0.250000 0.02083333 10 t-inv F
0.250000 0.333333 0.250000 0.02083333 11 t-inv F
0.500000 0.333333 0.250000 0.02083333 12 t-inv F
0.000000 0.000000 0.500000 0.02083333 13 t-inv F
0.250000 0.000000 0.500000 0.02083333 14 t-inv F
0.500000 0.000000 0.500000 0.02083333 15 t-inv F
0.000000 0.333333 0.500000 0.02083333 16 t-inv F
0.250000 0.333333 0.500000 0.02083333 17 t-inv F
0.500000 0.333333 0.500000 0.02083333 18 t-inv F
-0.250000 0.000000 0.000000 0.02083333 2 t-inv F
0.000000 -0.333333 0.000000 0.02083333 4 t-inv F
-0.250000 -0.333333 0.000000 0.02083333 5 t-inv F
-0.250000 0.333333 0.000000 0.02083333 5 t-inv F
0.250000 -0.333333 0.000000 0.02083333 5 t-inv F
-0.500000 -0.333333 0.000000 0.02083333 6 t-inv F
0.000000 0.000000 -0.250000 0.02083333 7 t-inv F
-0.250000 0.000000 -0.250000 0.02083333 8 t-inv F
0.250000 0.000000 -0.250000 0.02083333 8 t-inv F
-0.250000 0.000000 0.250000 0.02083333 8 t-inv F
-0.500000 0.000000 -0.250000 0.02083333 9 t-inv F
0.000000 -0.333333 -0.250000 0.02083333 10 t-inv F
0.000000 0.333333 -0.250000 0.02083333 10 t-inv F
0.000000 -0.333333 0.250000 0.02083333 10 t-inv F
-0.250000 -0.333333 -0.250000 0.02083333 11 t-inv F
-0.250000 0.333333 -0.250000 0.02083333 11 t-inv F
0.250000 -0.333333 0.250000 0.02083333 11 t-inv F
0.250000 -0.333333 -0.250000 0.02083333 11 t-inv F
-0.250000 0.333333 0.250000 0.02083333 11 t-inv F
-0.250000 -0.333333 0.250000 0.02083333 11 t-inv F
0.250000 0.333333 -0.250000 0.02083333 11 t-inv F
-0.500000 -0.333333 -0.250000 0.02083333 12 t-inv F
-0.500000 0.333333 -0.250000 0.02083333 12 t-inv F
0.500000 -0.333333 0.250000 0.02083333 12 t-inv F
-0.250000 0.000000 -0.500000 0.02083333 14 t-inv F
0.000000 -0.333333 -0.500000 0.02083333 16 t-inv F
-0.250000 -0.333333 -0.500000 0.02083333 17 t-inv F
-0.250000 0.333333 -0.500000 0.02083333 17 t-inv F
0.250000 -0.333333 0.500000 0.02083333 17 t-inv F
-0.500000 -0.333333 -0.500000 0.02083333 18 t-inv F
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 18 k-points in BZ NKDIM = 18 number of bands NBANDS= 128
number of dos NEDOS = 301 number of ions NIONS = 20
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 31360
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 4064
dimension x,y,z NGX = 28 NGY = 40 NGZ = 28
dimension x,y,z NGXF= 56 NGYF= 80 NGZF= 56
support grid NGXF= 56 NGYF= 80 NGZF= 56
ions per type = 12 4 4
NGX,Y,Z is equivalent to a cutoff of 6.50, 6.62, 6.60 a.u.
NGXF,Y,Z is equivalent to a cutoff of 12.99, 13.24, 13.19 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 258.7 eV 19.01 Ry 4.36 a.u. 9.40 13.17 9.26*2*pi/ulx,y,z
ENINI = 258.7 initial cutoff
ENAUG = 461.3 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-05 stopping-criterion for ELM
LREAL = F 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 = 0.00000 0.00000 0.00000
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= -0.117E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 32.07 91.22137.33
Ionic Valenz
ZVAL = 6.00 12.00 10.00
Atomic Wigner-Seitz radii
RWIGS = 1.02 1.45 1.98
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 160.0000 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 = 0; SIGMA = 0.05 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 = 0.20E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 25.40 171.39
Fermi-wavevector in a.u.,A,eV,Ry = 1.113899 2.104964 16.881708 1.240771
Thomas-Fermi vector in A = 2.250488
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
LIBXC = F Libxc
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= T 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
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
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
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 48
reciprocal 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)
Gauss-broadening in eV SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 258.69
volume of cell : 507.93
direct lattice vectors reciprocal lattice vectors
7.166740980 0.000000000 0.000000000 0.139533437 0.000000000 0.000000000
0.000000000 10.041358340 0.000000000 0.000000000 0.099588120 0.000000000
0.000000000 0.000000000 7.058185860 0.000000000 0.000000000 0.141679465
length of vectors
7.166740980 10.041358340 7.058185860 0.139533437 0.099588120 0.141679465
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.021
0.03488336 0.00000000 0.00000000 0.042
0.06976672 0.00000000 0.00000000 0.021
0.00000000 0.03319604 0.00000000 0.042
0.03488336 0.03319604 0.00000000 0.083
0.06976672 0.03319604 0.00000000 0.042
0.00000000 0.00000000 0.03541987 0.042
0.03488336 0.00000000 0.03541987 0.083
0.06976672 0.00000000 0.03541987 0.042
0.00000000 0.03319604 0.03541987 0.083
0.03488336 0.03319604 0.03541987 0.167
0.06976672 0.03319604 0.03541987 0.083
0.00000000 0.00000000 0.07083973 0.021
0.03488336 0.00000000 0.07083973 0.042
0.06976672 0.00000000 0.07083973 0.021
0.00000000 0.03319604 0.07083973 0.042
0.03488336 0.03319604 0.07083973 0.083
0.06976672 0.03319604 0.07083973 0.042
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.021
0.25000000 0.00000000 0.00000000 0.042
0.50000000 0.00000000 0.00000000 0.021
0.00000000 0.33333333 0.00000000 0.042
0.25000000 0.33333333 0.00000000 0.083
0.50000000 0.33333333 0.00000000 0.042
0.00000000 0.00000000 0.25000000 0.042
0.25000000 0.00000000 0.25000000 0.083
0.50000000 0.00000000 0.25000000 0.042
0.00000000 0.33333333 0.25000000 0.083
0.25000000 0.33333333 0.25000000 0.167
0.50000000 0.33333333 0.25000000 0.083
0.00000000 0.00000000 0.50000000 0.021
0.25000000 0.00000000 0.50000000 0.042
0.50000000 0.00000000 0.50000000 0.021
0.00000000 0.33333333 0.50000000 0.042
0.25000000 0.33333333 0.50000000 0.083
0.50000000 0.33333333 0.50000000 0.042
position of ions in fractional coordinates (direct lattice)
0.21113750 0.53470735 0.78884100
0.28886250 0.46529265 0.28884100
0.78886250 0.03470735 0.21115900
0.71113750 0.96529265 0.71115900
0.78886250 0.46529265 0.21115900
0.71113750 0.53470735 0.71115900
0.21113750 0.96529265 0.78884100
0.28886250 0.03470735 0.28884100
0.99327694 0.25000000 0.56506456
0.50672306 0.75000000 0.06506456
0.00672306 0.75000000 0.43493544
0.49327694 0.25000000 0.93493544
0.00000000 0.00000000 0.50000000
0.50000000 0.00000000 0.00000000
0.00000000 0.50000000 0.50000000
0.50000000 0.50000000 0.00000000
0.04919447 0.25000000 0.01141164
0.45080553 0.75000000 0.51141164
0.95080553 0.75000000 0.98858836
0.54919447 0.25000000 0.48858836
position of ions in cartesian coordinates (Angst):
1.51316777 5.36918811 5.56778639
2.07020272 4.67217023 2.03869346
5.65357321 0.34850894 1.49039947
5.09653826 9.69284940 5.01949240
5.65357321 4.67217023 1.49039947
5.09653826 5.36918811 5.01949240
1.51316777 9.69284940 5.56778639
2.07020272 0.34850894 2.03869346
7.11855855 2.51033959 3.98833069
3.63155292 7.53101875 0.45923776
0.04818243 7.53101875 3.06985517
3.53518806 2.51033959 6.59894810
0.00000000 0.00000000 3.52909293
3.58337049 0.00000000 0.00000000
0.00000000 5.02067917 3.52909293
3.58337049 5.02067917 0.00000000
0.35256402 2.51033959 0.08054548
3.23080647 7.53101875 3.60963841
6.81417696 7.53101875 6.97764038
3.93593451 2.51033959 3.44854745
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 4831
k-point 2 : 0.2500 0.0000 0.0000 plane waves: 4797
k-point 3 : 0.5000 0.0000 0.0000 plane waves: 4778
k-point 4 : 0.0000 0.3333 0.0000 plane waves: 4806
k-point 5 : 0.2500 0.3333 0.0000 plane waves: 4800
k-point 6 : 0.5000 0.3333 0.0000 plane waves: 4806
k-point 7 : 0.0000 0.0000 0.2500 plane waves: 4789
k-point 8 : 0.2500 0.0000 0.2500 plane waves: 4804
k-point 9 : 0.5000 0.0000 0.2500 plane waves: 4780
k-point 10 : 0.0000 0.3333 0.2500 plane waves: 4804
k-point 11 : 0.2500 0.3333 0.2500 plane waves: 4798
k-point 12 : 0.5000 0.3333 0.2500 plane waves: 4788
k-point 13 : 0.0000 0.0000 0.5000 plane waves: 4806
k-point 14 : 0.2500 0.0000 0.5000 plane waves: 4798
k-point 15 : 0.5000 0.0000 0.5000 plane waves: 4804
k-point 16 : 0.0000 0.3333 0.5000 plane waves: 4814
k-point 17 : 0.2500 0.3333 0.5000 plane waves: 4790
k-point 18 : 0.5000 0.3333 0.5000 plane waves: 4800
maximum and minimum number of plane-waves per node : 4831 4778
maximum number of plane-waves: 4831
maximum index in each direction:
IXMAX= 9 IYMAX= 13 IZMAX= 9
IXMIN= -9 IYMIN= -13 IZMIN= -9
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 40 to avoid them
WARNING: aliasing errors must be expected set NGY to 54 to avoid them
WARNING: aliasing errors must be expected set NGZ to 40 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 74511. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 39378. kBytes
fftplans : 307. kBytes
grid : 1566. kBytes
one-center: 311. kBytes
wavefun : 2949. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 19 NGY = 27 NGZ = 19
(NGX = 56 NGY = 80 NGZ = 56)
gives a total of 9747 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 160.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 270 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.222
Maximum number of real-space cells 3x 2x 3
Maximum number of reciprocal cells 3x 3x 2
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4608
total energy-change (2. order) : 0.6030539E+03 (-0.5427711E+04)
number of electron 160.0000000 magnetization
augmentation part 160.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.59170362
-Hartree energ DENC = -2176.76461391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.35664145
PAW double counting = 8695.42488641 -8570.76087583
entropy T*S EENTRO = -0.01089663
eigenvalues EBANDS = -577.45820317
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 603.05385646 eV
energy without entropy = 603.06475309 energy(sigma->0) = 603.05930478
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6784
total energy-change (2. order) :-0.7023095E+03 (-0.6917368E+03)
number of electron 160.0000000 magnetization
augmentation part 160.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.59170362
-Hartree energ DENC = -2176.76461391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.35664145
PAW double counting = 8695.42488641 -8570.76087583
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1279.77857277
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.25561650 eV
energy without entropy = -99.25561650 energy(sigma->0) = -99.25561650
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9088
total energy-change (2. order) :-0.4002754E+02 (-0.3996865E+02)
number of electron 160.0000000 magnetization
augmentation part 160.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.59170362
-Hartree energ DENC = -2176.76461391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.35664145
PAW double counting = 8695.42488641 -8570.76087583
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1319.80611295
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.28315669 eV
energy without entropy = -139.28315669 energy(sigma->0) = -139.28315669
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6400
total energy-change (2. order) :-0.3463051E+00 (-0.3462821E+00)
number of electron 160.0000000 magnetization
augmentation part 160.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.59170362
-Hartree energ DENC = -2176.76461391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.35664145
PAW double counting = 8695.42488641 -8570.76087583
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1320.15241802
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.62946176 eV
energy without entropy = -139.62946176 energy(sigma->0) = -139.62946176
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7872
total energy-change (2. order) :-0.5851949E-02 (-0.5851911E-02)
number of electron 160.0000206 magnetization
augmentation part -16.1301959 magnetization
Broyden mixing:
rms(total) = 0.31137E+01 rms(broyden)= 0.31135E+01
rms(prec ) = 0.36134E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.59170362
-Hartree energ DENC = -2176.76461391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.35664145
PAW double counting = 8695.42488641 -8570.76087583
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1320.15826997
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.63531371 eV
energy without entropy = -139.63531371 energy(sigma->0) = -139.63531371
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5632
total energy-change (2. order) : 0.1190853E+02 (-0.3270812E+01)
number of electron 160.0000193 magnetization
augmentation part -15.2606040 magnetization
Broyden mixing:
rms(total) = 0.15964E+01 rms(broyden)= 0.15962E+01
rms(prec ) = 0.16426E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4364
1.4364
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.59170362
-Hartree energ DENC = -2114.32905368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 447.03135774
PAW double counting = 10937.57928280 -10828.30672187
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1355.96856747
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.72678435 eV
energy without entropy = -127.72678435 energy(sigma->0) = -127.72678435
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7680
total energy-change (2. order) :-0.3460372E-01 (-0.2663971E+00)
number of electron 160.0000188 magnetization
augmentation part -15.3007992 magnetization
Broyden mixing:
rms(total) = 0.87395E+00 rms(broyden)= 0.87383E+00
rms(prec ) = 0.89966E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8328
1.2142 2.4514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.59170362
-Hartree energ DENC = -2104.47519015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 447.62392132
PAW double counting = 13428.65107396 -13322.25490029
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1363.57321105
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.76138807 eV
energy without entropy = -127.76138807 energy(sigma->0) = -127.76138807
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5568
total energy-change (2. order) :-0.6758290E-01 (-0.8383165E-01)
number of electron 160.0000188 magnetization
augmentation part -15.4883097 magnetization
Broyden mixing:
rms(total) = 0.15360E+00 rms(broyden)= 0.15355E+00
rms(prec ) = 0.20911E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4971
2.3757 1.0579 1.0579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.59170362
-Hartree energ DENC = -2117.07894001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.71853080
PAW double counting = 16311.78750637 -16202.05910246
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1355.46388383
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.82897098 eV
energy without entropy = -127.82897098 energy(sigma->0) = -127.82897098
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6720
total energy-change (2. order) : 0.5321972E-01 (-0.2997048E-01)
number of electron 160.0000188 magnetization
augmentation part -15.3722046 magnetization
Broyden mixing:
rms(total) = 0.48519E-01 rms(broyden)= 0.48494E-01
rms(prec ) = 0.59131E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4010
2.2612 1.3725 0.9851 0.9851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.59170362
-Hartree energ DENC = -2112.11244803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.74327558
PAW double counting = 16161.17495765 -16052.48979358
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1359.35866101
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.77575125 eV
energy without entropy = -127.77575125 energy(sigma->0) = -127.77575125
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6272
total energy-change (2. order) :-0.3952373E-03 (-0.1870903E-02)
number of electron 160.0000188 magnetization
augmentation part -15.3996931 magnetization
Broyden mixing:
rms(total) = 0.22075E-01 rms(broyden)= 0.22069E-01
rms(prec ) = 0.27758E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5685
2.6539 2.2779 1.0561 1.0561 0.7985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.59170362
-Hartree energ DENC = -2114.47581545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.82238517
PAW double counting = 16089.56267101 -15980.45177996
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1357.50052539
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.77614649 eV
energy without entropy = -127.77614649 energy(sigma->0) = -127.77614649
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6656
total energy-change (2. order) :-0.1980514E-02 (-0.2939169E-03)
number of electron 160.0000188 magnetization
augmentation part -15.3942224 magnetization
Broyden mixing:
rms(total) = 0.13253E-01 rms(broyden)= 0.13252E-01
rms(prec ) = 0.15454E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4957
2.5633 2.3201 1.2586 1.0650 0.8835 0.8835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.59170362
-Hartree energ DENC = -2115.83479235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.95629026
PAW double counting = 16108.08615937 -15998.66545462
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.58724780
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.77812700 eV
energy without entropy = -127.77812700 energy(sigma->0) = -127.77812700
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6912
total energy-change (2. order) : 0.7253631E-04 (-0.6972260E-04)
number of electron 160.0000188 magnetization
augmentation part -15.3873777 magnetization
Broyden mixing:
rms(total) = 0.35027E-02 rms(broyden)= 0.35013E-02
rms(prec ) = 0.38617E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5596
2.6304 2.6304 1.4393 1.4393 0.9798 0.9798 0.8185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.59170362
-Hartree energ DENC = -2115.46508565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.94797455
PAW double counting = 16097.44452935 -15988.11758647
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.85480438
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.77805447 eV
energy without entropy = -127.77805447 energy(sigma->0) = -127.77805447
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6720
total energy-change (2. order) :-0.4972741E-04 (-0.9213684E-05)
number of electron 160.0000188 magnetization
augmentation part -15.3888578 magnetization
Broyden mixing:
rms(total) = 0.29560E-02 rms(broyden)= 0.29560E-02
rms(prec ) = 0.35649E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5388
2.8784 2.2909 1.8975 1.2576 1.2576 0.8855 0.9216 0.9216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.59170362
-Hartree energ DENC = -2115.58751636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.95211852
PAW double counting = 16083.61940302 -15974.29060067
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.73842683
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.77810419 eV
energy without entropy = -127.77810419 energy(sigma->0) = -127.77810419
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6592
total energy-change (2. order) : 0.2983386E-05 (-0.5667412E-05)
number of electron 160.0000188 magnetization
augmentation part -15.3873146 magnetization
Broyden mixing:
rms(total) = 0.67789E-03 rms(broyden)= 0.67760E-03
rms(prec ) = 0.81724E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5816
3.0549 2.5649 1.7798 1.5669 1.3458 1.2021 0.9059 0.9069 0.9069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.59170362
-Hartree energ DENC = -2115.49845331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.95358443
PAW double counting = 16090.08765337 -15980.78368730
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.80411653
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.77810121 eV
energy without entropy = -127.77810121 energy(sigma->0) = -127.77810121
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6720
total energy-change (2. order) :-0.1387052E-06 (-0.5193059E-06)
number of electron 160.0000188 magnetization
augmentation part -15.3873146 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.59170362
-Hartree energ DENC = -2115.52820453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.95457122
PAW double counting = 16088.78515387 -15979.47942019
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.77711985
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.77810135 eV
energy without entropy = -127.77810135 energy(sigma->0) = -127.77810135
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9698 1.0638 1.2192
(the norm of the test charge is 1.0000)
1 -86.4204 2 -86.4204 3 -86.4204 4 -86.4204 5 -86.4204
6 -86.4204 7 -86.4204 8 -86.4204 9 -86.4355 10 -86.4355
11 -86.4355 12 -86.4355 13 -80.3317 14 -80.3317 15 -80.3317
16 -80.3317 17 -35.0191 18 -35.0191 19 -35.0191 20 -35.0191
E-fermi : 3.9311 XC(G=0): -9.4179 alpha+bet :-11.1188
Fermi energy: 3.9311279241
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -45.3188 2.00000
2 -45.3186 2.00000
3 -45.3183 2.00000
4 -45.3181 2.00000
5 -23.3759 2.00000
6 -23.3733 2.00000
7 -23.3706 2.00000
8 -23.3700 2.00000
9 -23.3610 2.00000
10 -23.3608 2.00000
11 -23.3570 2.00000
12 -23.3559 2.00000
13 -23.3549 2.00000
14 -23.3540 2.00000
15 -23.3451 2.00000
16 -23.3444 2.00000
17 -22.8183 2.00000
18 -22.8120 2.00000
19 -22.8096 2.00000
20 -22.8059 2.00000
21 -8.9212 2.00000
22 -8.5717 2.00000
23 -8.5409 2.00000
24 -8.4916 2.00000
25 -8.4313 2.00000
26 -8.3941 2.00000
27 -8.2711 2.00000
28 -8.1559 2.00000
29 -8.1416 2.00000
30 -8.0748 2.00000
31 -8.0678 2.00000
32 -8.0186 2.00000
33 -8.0185 2.00000
34 -7.6620 2.00000
35 -7.4157 2.00000
36 -7.3214 2.00000
37 -7.2966 2.00000
38 -7.2597 2.00000
39 -7.2255 2.00000
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--------------------------------------------------------------------------------------------------------
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
39.529 45.396 -0.002 -0.002 0.002 -0.002 -0.002 0.002
45.396 52.137 -0.002 -0.002 0.002 -0.003 -0.003 0.003
-0.002 -0.002 8.262 -0.000 -0.000 11.200 -0.001 -0.000
-0.002 -0.002 -0.000 8.266 0.004 -0.001 11.205 0.005
0.002 0.002 -0.000 0.004 8.266 -0.000 0.005 11.205
-0.002 -0.003 11.200 -0.001 -0.000 15.201 -0.001 -0.000
-0.002 -0.003 -0.001 11.205 0.005 -0.001 15.208 0.006
0.002 0.003 -0.000 0.005 11.205 -0.000 0.006 15.208
total augmentation occupancy for first ion, spin component: 1
9.157 -4.925 -0.148 -0.250 0.130 0.055 0.100 -0.047
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-0.148 0.132 3.790 -0.001 -0.030 -1.053 0.010 0.013
-0.250 0.217 -0.001 4.338 0.553 0.010 -1.353 -0.303
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0.100 -0.080 0.010 -1.353 -0.303 -0.004 0.450 0.137
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 565.26314 565.26314 565.26314
Ewald -3051.75929 -2953.99923 -3034.85888 0.00000 0.00000 0.00000
Hartree 686.16169 738.59073 690.77207 -0.00000 -0.00000 -0.00000
E(xc) -591.86751 -591.69566 -591.81886 -0.00000 0.00000 -0.00000
Local -509.29639 -659.79684 -530.48111 0.00000 0.00000 -0.00000
n-local 708.32235 709.74667 709.48017 -0.13076 -0.10527 -1.31282
augment -226.19887 -226.22575 -226.48776 -0.00000 0.00000 0.00000
Kinetic 2417.38730 2416.25941 2415.82741 0.09157 -0.07216 1.58695
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.9875864 -1.8575292 -2.3038142 0.0000000 0.0000000 0.0000000
in kB -6.2694485 -5.8592086 -7.2669266 0.0000000 0.0000000 0.0000000
external PRESSURE = -6.4651946 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 258.69
volume of cell : 507.93
direct lattice vectors reciprocal lattice vectors
7.166740980 0.000000000 0.000000000 0.139533437 0.000000000 0.000000000
0.000000000 10.041358340 0.000000000 0.000000000 0.099588120 0.000000000
0.000000000 0.000000000 7.058185860 0.000000000 0.000000000 0.141679465
length of vectors
7.166740980 10.041358340 7.058185860 0.139533437 0.099588120 0.141679465
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.123E+02 -.126E+02 -.188E+02 -.126E+02 0.129E+02 0.189E+02 0.254E+00 -.251E+00 -.110E+00 0.137E-03 -.236E-03 -.152E-03
-.123E+02 0.126E+02 -.188E+02 0.126E+02 -.129E+02 0.189E+02 -.254E+00 0.251E+00 -.110E+00 -.137E-03 0.236E-03 -.152E-03
-.123E+02 -.126E+02 0.188E+02 0.126E+02 0.129E+02 -.189E+02 -.254E+00 -.251E+00 0.110E+00 -.137E-03 -.236E-03 0.152E-03
0.123E+02 0.126E+02 0.188E+02 -.126E+02 -.129E+02 -.189E+02 0.254E+00 0.251E+00 0.110E+00 0.137E-03 0.236E-03 0.152E-03
-.123E+02 0.126E+02 0.188E+02 0.126E+02 -.129E+02 -.189E+02 -.254E+00 0.251E+00 0.110E+00 -.137E-03 0.236E-03 0.152E-03
0.123E+02 -.126E+02 0.188E+02 -.126E+02 0.129E+02 -.189E+02 0.254E+00 -.251E+00 0.110E+00 0.137E-03 -.236E-03 0.152E-03
0.123E+02 0.126E+02 -.188E+02 -.126E+02 -.129E+02 0.189E+02 0.254E+00 0.251E+00 -.110E+00 0.137E-03 0.236E-03 -.152E-03
-.123E+02 -.126E+02 -.188E+02 0.126E+02 0.129E+02 0.189E+02 -.254E+00 -.251E+00 -.110E+00 -.137E-03 -.236E-03 -.152E-03
-.125E+02 0.272E-12 -.300E+02 0.126E+02 -.126E-13 0.303E+02 -.541E-01 0.000E+00 -.250E+00 0.494E-04 -.120E-12 -.125E-03
0.125E+02 -.483E-12 -.300E+02 -.126E+02 0.288E-14 0.303E+02 0.541E-01 0.000E+00 -.250E+00 -.494E-04 0.148E-13 -.125E-03
0.125E+02 0.280E-12 0.300E+02 -.126E+02 0.506E-14 -.303E+02 0.541E-01 0.000E+00 0.250E+00 -.494E-04 0.714E-13 0.125E-03
-.125E+02 0.952E-12 0.300E+02 0.126E+02 -.266E-14 -.303E+02 -.541E-01 0.000E+00 0.250E+00 0.494E-04 -.730E-13 0.125E-03
0.188E-12 0.638E-14 0.288E-12 -.178E-13 -.284E-13 0.351E-13 0.000E+00 0.000E+00 0.000E+00 -.118E-12 0.156E-12 -.218E-12
0.292E-12 0.154E-12 -.433E-11 -.320E-13 0.711E-13 -.497E-13 0.000E+00 0.000E+00 0.000E+00 -.846E-13 0.177E-12 0.856E-14
0.207E-12 0.330E-12 0.315E-12 -.355E-13 0.142E-13 0.446E-13 0.000E+00 0.000E+00 0.000E+00 -.980E-13 -.626E-13 -.255E-12
0.366E-12 -.223E-12 -.144E-11 0.178E-13 -.711E-13 -.497E-13 0.000E+00 0.000E+00 0.000E+00 -.677E-13 -.549E-13 0.568E-13
0.316E+02 0.782E-13 0.130E+02 -.312E+02 -.920E-14 -.129E+02 -.379E+00 0.271E-19 -.819E-01 -.506E-04 -.125E-12 -.155E-03
-.316E+02 0.237E-12 0.130E+02 0.312E+02 0.463E-14 -.129E+02 0.379E+00 0.542E-19 -.819E-01 0.506E-04 0.141E-12 -.155E-03
-.316E+02 0.123E-11 -.130E+02 0.312E+02 0.227E-13 0.129E+02 0.379E+00 -.271E-19 0.819E-01 0.506E-04 0.115E-12 0.155E-03
0.316E+02 0.124E-11 -.130E+02 -.312E+02 -.324E-13 0.129E+02 -.379E+00 -.542E-19 0.819E-01 -.506E-04 -.163E-12 0.155E-03
-----------------------------------------------------------------------------------------------
0.121E-10 0.727E-11 0.697E-12 0.355E-14 -.145E-13 0.107E-13 0.000E+00 0.000E+00 0.278E-16 -.374E-12 0.173E-12 -.439E-12
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.51317 5.36919 5.56779 0.020102 -0.036102 -0.015138
2.07020 4.67217 2.03869 -0.020102 0.036102 -0.015138
5.65357 0.34851 1.49040 -0.020102 -0.036102 0.015138
5.09654 9.69285 5.01949 0.020102 0.036102 0.015138
5.65357 4.67217 1.49040 -0.020102 0.036102 0.015138
5.09654 5.36919 5.01949 0.020102 -0.036102 0.015138
1.51317 9.69285 5.56779 0.020102 0.036102 -0.015138
2.07020 0.34851 2.03869 -0.020102 -0.036102 -0.015138
7.11856 2.51034 3.98833 0.009470 0.000000 -0.011319
3.63155 7.53102 0.45924 -0.009470 0.000000 -0.011319
0.04818 7.53102 3.06986 -0.009470 -0.000000 0.011319
3.53519 2.51034 6.59895 0.009470 -0.000000 0.011319
0.00000 0.00000 3.52909 0.000000 0.000000 0.000000
3.58337 0.00000 0.00000 0.000000 0.000000 0.000000
0.00000 5.02068 3.52909 0.000000 0.000000 0.000000
3.58337 5.02068 0.00000 0.000000 0.000000 0.000000
0.35256 2.51034 0.08055 0.016846 0.000000 -0.014631
3.23081 7.53102 3.60964 -0.016846 0.000000 -0.014631
6.81418 7.53102 6.97764 -0.016846 0.000000 0.014631
3.93593 2.51034 3.44855 0.016846 -0.000000 0.014631
-----------------------------------------------------------------------------------
total drift: 0.000000 0.000000 0.000000
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -127.7781013491 eV
energy without entropy= -127.7781013491 energy(sigma->0) = -127.77810135
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response reoptimize wavefunctions
Linear response G [H, r] |phi>, progress :
Direction: 1
----------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
free energy TOTEN = -648.02867334 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
free energy TOTEN = -598.42724196 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
free energy TOTEN = -606.14145368 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.52071583 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.81655136 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.86146307 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.87177554 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.87279664 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.87334437 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.87348120 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.87354985 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.87356781 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.87357862 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.87358624 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.87358699 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.87358545 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.87359175 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.87358882 eV
---------------------------------------------------
------------------------ aborting loop because EDIFF is reached ----------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response G [H, r] |phi>, progress :
Direction: 2
----------------------------------------- Iteration 2( 1) ---------------------------------------
--------------------------------------------
free energy TOTEN = -640.99399931 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
--------------------------------------------
free energy TOTEN = -597.62772298 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
--------------------------------------------
free energy TOTEN = -605.42214727 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
--------------------------------------------
free energy TOTEN = -606.80178728 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.07504883 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.11573572 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.12320062 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.12532489 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 9) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.12531804 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 10) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.12523370 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 11) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.12542206 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 12) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.12525065 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 13) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.12539780 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 14) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.12523665 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 15) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.12541543 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 16) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.12522413 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 17) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.12542034 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 18) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.12521416 eV
---------------------------------------------------
------------------------ aborting loop because EDIFF is reached ----------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response G [H, r] |phi>, progress :
Direction: 3
----------------------------------------- Iteration 3( 1) ---------------------------------------
--------------------------------------------
free energy TOTEN = -649.11851653 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------
--------------------------------------------
free energy TOTEN = -598.45848080 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 3) ---------------------------------------
--------------------------------------------
free energy TOTEN = -606.26668648 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 4) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.58545509 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 5) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.87255656 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 6) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.91818274 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 7) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.92700843 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 8) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.92871239 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 9) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.92837857 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 10) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.93088466 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 11) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.92765236 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 12) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.93195538 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 13) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.92875398 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 14) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.93211962 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 15) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.92807019 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 16) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.93301837 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 17) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.92857368 eV
---------------------------------------------------
------------------------ aborting loop because EDIFF is reached ----------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response to external field (no local field effect), progress :
Direction: 1
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.0581858600
B/A-ratio = 1.0153800314
C/A-ratio = 1.4226542824
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, 7.0581858600)
A2 = ( 7.1667409800, 0.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 10.0413583400, 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 orthorhombic supercell.
Subroutine GETGRP returns: Found 8 space group operations
(whereof 2 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry S_2 .
The point group associated with its full space group is D_2h.
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 orthorhombic supercell.
Subroutine GETGRP returns: Found 4 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
The point group associated with its full space group is C_2v.
Subroutine INISYM returns: Found 4 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85849925
---------------------------------------------------
free energy TOTEN = -11.85849925 eV
energy without entropy = -11.85849925
----------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.42482412
---------------------------------------------------
free energy TOTEN = -13.42482412 eV
energy without entropy = -13.42482412
----------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.48057621
---------------------------------------------------
free energy TOTEN = -13.48057621 eV
energy without entropy = -13.48057621
----------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.48778492
---------------------------------------------------
free energy TOTEN = -13.48778492 eV
energy without entropy = -13.48778492
----------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.48885936
---------------------------------------------------
free energy TOTEN = -13.48885936 eV
energy without entropy = -13.48885936
----------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.48901596
---------------------------------------------------
free energy TOTEN = -13.48901596 eV
energy without entropy = -13.48901596
----------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.48904408
---------------------------------------------------
free energy TOTEN = -13.48904408 eV
energy without entropy = -13.48904408
----------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.48904974
---------------------------------------------------
free energy TOTEN = -13.48904974 eV
energy without entropy = -13.48904974
----------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.48905141
---------------------------------------------------
free energy TOTEN = -13.48905141 eV
energy without entropy = -13.48905141
----------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.48905181
---------------------------------------------------
free energy TOTEN = -13.48905181 eV
energy without entropy = -13.48905181
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 1 : 26.978 -0.126 -1.675
dielectric tensor component 1 : 10.611 -0.045 -0.597
--------------------------------------------------------------------------------------------------------
Linear response to external field (no local field effect), progress :
Direction: 2
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.0581858600
B/A-ratio = 1.0153800314
C/A-ratio = 1.4226542824
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, 7.0581858600)
A2 = ( 7.1667409800, 0.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 10.0413583400, 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 orthorhombic supercell.
Subroutine GETGRP returns: Found 8 space group operations
(whereof 2 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry S_2 .
The point group associated with its full space group is D_2h.
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 orthorhombic supercell.
Subroutine GETGRP returns: Found 4 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
The point group associated with its full space group is C_2v.
Subroutine INISYM returns: Found 4 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------- Iteration 2( 1) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85021657
---------------------------------------------------
free energy TOTEN = -11.85021657 eV
energy without entropy = -11.85021657
----------------------------------------- Iteration 2( 2) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.15183381
---------------------------------------------------
free energy TOTEN = -13.15183381 eV
energy without entropy = -13.15183381
----------------------------------------- Iteration 2( 3) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.19845359
---------------------------------------------------
free energy TOTEN = -13.19845359 eV
energy without entropy = -13.19845359
----------------------------------------- Iteration 2( 4) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.20495348
---------------------------------------------------
free energy TOTEN = -13.20495348 eV
energy without entropy = -13.20495348
----------------------------------------- Iteration 2( 5) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.20586395
---------------------------------------------------
free energy TOTEN = -13.20586395 eV
energy without entropy = -13.20586395
----------------------------------------- Iteration 2( 6) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.20602053
---------------------------------------------------
free energy TOTEN = -13.20602053 eV
energy without entropy = -13.20602053
----------------------------------------- Iteration 2( 7) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.20605222
---------------------------------------------------
free energy TOTEN = -13.20605222 eV
energy without entropy = -13.20605222
----------------------------------------- Iteration 2( 8) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.20605958
---------------------------------------------------
free energy TOTEN = -13.20605958 eV
energy without entropy = -13.20605958
----------------------------------------- Iteration 2( 9) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.20606163
---------------------------------------------------
free energy TOTEN = -13.20606163 eV
energy without entropy = -13.20606163
----------------------------------------- Iteration 2( 10) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.20606225
---------------------------------------------------
free energy TOTEN = -13.20606225 eV
energy without entropy = -13.20606225
----------------------------------------- Iteration 2( 11) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.20606243
---------------------------------------------------
free energy TOTEN = -13.20606243 eV
energy without entropy = -13.20606243
----------------------------------------- Iteration 2( 12) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.20606250
---------------------------------------------------
free energy TOTEN = -13.20606250 eV
energy without entropy = -13.20606250
----------------------------------------- Iteration 2( 13) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.20606252
---------------------------------------------------
free energy TOTEN = -13.20606252 eV
energy without entropy = -13.20606252
----------------------------------------- Iteration 2( 14) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.20606253
---------------------------------------------------
free energy TOTEN = -13.20606253 eV
energy without entropy = -13.20606253
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 2 : -0.126 26.412 -0.174
dielectric tensor component 2 : -0.045 10.409 -0.062
--------------------------------------------------------------------------------------------------------
Linear response to external field (no local field effect), progress :
Direction: 3
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.0581858600
B/A-ratio = 1.0153800314
C/A-ratio = 1.4226542824
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, 7.0581858600)
A2 = ( 7.1667409800, 0.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 10.0413583400, 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 orthorhombic supercell.
Subroutine GETGRP returns: Found 8 space group operations
(whereof 2 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry S_2 .
The point group associated with its full space group is D_2h.
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 orthorhombic supercell.
Subroutine GETGRP returns: Found 4 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
The point group associated with its full space group is C_2v.
Subroutine INISYM returns: Found 4 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------- Iteration 3( 1) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.48045453
---------------------------------------------------
free energy TOTEN = -11.48045453 eV
energy without entropy = -11.48045453
----------------------------------------- Iteration 3( 2) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.99453762
---------------------------------------------------
free energy TOTEN = -12.99453762 eV
energy without entropy = -12.99453762
----------------------------------------- Iteration 3( 3) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.04672231
---------------------------------------------------
free energy TOTEN = -13.04672231 eV
energy without entropy = -13.04672231
----------------------------------------- Iteration 3( 4) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.05329882
---------------------------------------------------
free energy TOTEN = -13.05329882 eV
energy without entropy = -13.05329882
----------------------------------------- Iteration 3( 5) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.05430289
---------------------------------------------------
free energy TOTEN = -13.05430289 eV
energy without entropy = -13.05430289
----------------------------------------- Iteration 3( 6) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.05445420
---------------------------------------------------
free energy TOTEN = -13.05445420 eV
energy without entropy = -13.05445420
----------------------------------------- Iteration 3( 7) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.05448190
---------------------------------------------------
free energy TOTEN = -13.05448190 eV
energy without entropy = -13.05448190
----------------------------------------- Iteration 3( 8) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.05448853
---------------------------------------------------
free energy TOTEN = -13.05448853 eV
energy without entropy = -13.05448853
----------------------------------------- Iteration 3( 9) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.05449024
---------------------------------------------------
free energy TOTEN = -13.05449024 eV
energy without entropy = -13.05449024
----------------------------------------- Iteration 3( 10) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.05449073
---------------------------------------------------
free energy TOTEN = -13.05449073 eV
energy without entropy = -13.05449073
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 3 : -1.675 -0.174 26.109
dielectric tensor component 3 : -0.597 -0.062 10.301
--------------------------------------------------------------------------------------------------------
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.0581858600
B/A-ratio = 1.0153800314
C/A-ratio = 1.4226542824
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, 7.0581858600)
A2 = ( 7.1667409800, 0.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 10.0413583400, 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 orthorhombic supercell.
Subroutine GETGRP returns: Found 8 space group operations
(whereof 2 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry S_2 .
The point group associated with its full space group is D_2h.
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 orthorhombic supercell.
Subroutine GETGRP returns: Found 8 space group operations
(whereof 2 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry S_2 .
The point group associated with its full space group is D_2h.
Subroutine INISYM returns: Found 8 space group operations
(whereof 2 operations are pure point group operations),
and found 1 'primitive' translations
HEAD OF MICROSCOPIC STATIC DIELECTRIC TENSOR (INDEPENDENT PARTICLE, excluding Hartree and local field effects)
------------------------------------------------------
10.611016 0.000000 -0.000000
0.000000 10.409389 0.000000
0.000000 0.000000 10.301383
------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response to external field, progress :
Direction: 1
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.0581858600
B/A-ratio = 1.0153800314
C/A-ratio = 1.4226542824
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, 7.0581858600)
A2 = ( 7.1667409800, 0.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 10.0413583400, 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 orthorhombic supercell.
Subroutine GETGRP returns: Found 8 space group operations
(whereof 2 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry S_2 .
The point group associated with its full space group is D_2h.
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 orthorhombic supercell.
Subroutine GETGRP returns: Found 4 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
The point group associated with its full space group is C_2v.
Subroutine INISYM returns: Found 4 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85849925
---------------------------------------------------
free energy TOTEN = -11.85849925 eV
energy without entropy = -11.85849925
----------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.60290E+00 rms(broyden)= 0.60259E+00
rms(prec ) = 0.79000E+00
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.42482412
---------------------------------------------------
free energy TOTEN = -13.42482412 eV
energy without entropy = -13.42482412
----------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.30138E+00 rms(broyden)= 0.30135E+00
rms(prec ) = 0.37801E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7796
1.7796
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.34564643
-V(xc)+E(xc) XCENC = 0.24849343
PAW double counting = 1.41303837 -1.41355584
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.45999090
---------------------------------------------------
free energy TOTEN = -12.55766138 eV
energy without entropy = -12.55766138
----------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.10343E+00 rms(broyden)= 0.10337E+00
rms(prec ) = 0.12182E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0158
1.5945 2.4372
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.07658194
-V(xc)+E(xc) XCENC = 0.91884158
PAW double counting = 4.64104734 -4.63878059
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.04883061
---------------------------------------------------
free energy TOTEN = -12.20430422 eV
energy without entropy = -12.20430422
----------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.22820E-01 rms(broyden)= 0.22775E-01
rms(prec ) = 0.27239E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6575
1.0015 1.7285 2.2423
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.23766632
-V(xc)+E(xc) XCENC = 1.29079738
PAW double counting = 5.74430130 -5.73859897
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.15409700
---------------------------------------------------
free energy TOTEN = -12.09526361 eV
energy without entropy = -12.09526361
----------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.12977E-01 rms(broyden)= 0.12931E-01
rms(prec ) = 0.14814E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7397
2.6973 0.9962 1.8207 1.4445
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.27119971
-V(xc)+E(xc) XCENC = 1.33871209
PAW double counting = 5.58370867 -5.57804595
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.15579708
---------------------------------------------------
free energy TOTEN = -12.08262199 eV
energy without entropy = -12.08262199
----------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.59498E-02 rms(broyden)= 0.59253E-02
rms(prec ) = 0.62142E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7427
2.6407 2.5032 1.4951 1.2069 0.8677
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30029727
-V(xc)+E(xc) XCENC = 1.39696925
PAW double counting = 5.47723269 -5.47142893
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.16763948
---------------------------------------------------
free energy TOTEN = -12.06516374 eV
energy without entropy = -12.06516374
----------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.13470E-02 rms(broyden)= 0.13204E-02
rms(prec ) = 0.15062E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7296
2.9800 2.3660 1.5842 1.5842 1.0276 0.8357
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30320285
-V(xc)+E(xc) XCENC = 1.40274492
PAW double counting = 5.35406418 -5.34839965
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.16964180
---------------------------------------------------
free energy TOTEN = -12.06443520 eV
energy without entropy = -12.06443520
----------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.53765E-03 rms(broyden)= 0.52604E-03
rms(prec ) = 0.58889E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7627
3.3160 2.6766 1.7995 1.3594 1.3594 0.9761 0.8520
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30564215
-V(xc)+E(xc) XCENC = 1.40732996
PAW double counting = 5.34280517 -5.33715684
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.17131974
---------------------------------------------------
free energy TOTEN = -12.06398360 eV
energy without entropy = -12.06398360
----------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.64851E-03 rms(broyden)= 0.64638E-03
rms(prec ) = 0.68990E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6979
3.1095 2.6068 2.1797 1.4770 1.4770 1.0391 0.9582 0.7356
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30618525
-V(xc)+E(xc) XCENC = 1.40788860
PAW double counting = 5.32845371 -5.32283152
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.16966501
---------------------------------------------------
free energy TOTEN = -12.06233948 eV
energy without entropy = -12.06233948
----------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.18877E-03 rms(broyden)= 0.18668E-03
rms(prec ) = 0.19986E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6666
3.4226 2.7048 2.2792 1.5314 1.5314 1.0658 0.9825 0.7408 0.7408
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30587524
-V(xc)+E(xc) XCENC = 1.40763169
PAW double counting = 5.33903572 -5.33340326
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.17169585
---------------------------------------------------
free energy TOTEN = -12.06430695 eV
energy without entropy = -12.06430695
----------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.18679E-03 rms(broyden)= 0.18641E-03
rms(prec ) = 0.19361E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7212
3.6834 2.8265 2.5419 1.6675 1.6675 1.2231 1.1075 0.9121 0.9121 0.6706
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30589128
-V(xc)+E(xc) XCENC = 1.40777412
PAW double counting = 5.33971061 -5.33407966
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.16982672
---------------------------------------------------
free energy TOTEN = -12.06231293 eV
energy without entropy = -12.06231293
----------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.24026E-04 rms(broyden)= 0.23268E-04
rms(prec ) = 0.26188E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6667
3.0687 2.7975 2.7975 1.7711 1.7711 1.4712 1.1504 1.0223 1.0223 0.8165
0.6450
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30581358
-V(xc)+E(xc) XCENC = 1.40769659
PAW double counting = 5.34386015 -5.33822757
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.17162139
---------------------------------------------------
free energy TOTEN = -12.06410581 eV
energy without entropy = -12.06410581
----------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.36515E-04 rms(broyden)= 0.36392E-04
rms(prec ) = 0.38135E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6285
3.4059 2.9729 2.6869 2.0598 1.7519 1.4444 1.1958 1.0195 1.0195 0.8152
0.6528 0.5169
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30578582
-V(xc)+E(xc) XCENC = 1.40766557
PAW double counting = 5.34424571 -5.33861286
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.16983088
---------------------------------------------------
free energy TOTEN = -12.06231828 eV
energy without entropy = -12.06231828
----------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.14272E-04 rms(broyden)= 0.14202E-04
rms(prec ) = 0.15353E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6187
3.6424 3.0530 2.6251 2.1749 1.7289 1.5341 1.1483 1.1483 1.0289 0.8104
0.8104 0.7710 0.5672
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30578315
-V(xc)+E(xc) XCENC = 1.40767477
PAW double counting = 5.34470709 -5.33907447
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.17170788
---------------------------------------------------
free energy TOTEN = -12.06418364 eV
energy without entropy = -12.06418364
----------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.64755E-05 rms(broyden)= 0.64480E-05
rms(prec ) = 0.69937E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5948
3.7251 3.0712 2.6820 2.2607 1.6957 1.6957 1.2382 1.2382 0.9863 0.9043
0.9043 0.8469 0.6437 0.4346
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30577918
-V(xc)+E(xc) XCENC = 1.40767679
PAW double counting = 5.34481637 -5.33918393
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.16951380
---------------------------------------------------
free energy TOTEN = -12.06198376 eV
energy without entropy = -12.06198376
----------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.42184E-05 rms(broyden)= 0.42117E-05
rms(prec ) = 0.47255E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6045
3.8390 3.0672 2.7399 2.2335 2.2335 1.6899 1.3626 1.3626 1.0034 0.9473
0.9473 0.8583 0.6957 0.6455 0.4424
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30577903
-V(xc)+E(xc) XCENC = 1.40767863
PAW double counting = 5.34483187 -5.33919949
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.17123899
---------------------------------------------------
free energy TOTEN = -12.06370700 eV
energy without entropy = -12.06370700
----------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.19503E-05 rms(broyden)= 0.19466E-05
rms(prec ) = 0.20438E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5799
3.8447 3.1035 2.8000 2.3343 2.3343 1.6801 1.4093 1.4093 1.0277 0.9718
0.9718 0.8219 0.8219 0.7690 0.5882 0.3912
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30578116
-V(xc)+E(xc) XCENC = 1.40768078
PAW double counting = 5.34481275 -5.33918043
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.17029657
---------------------------------------------------
free energy TOTEN = -12.06276463 eV
energy without entropy = -12.06276463
----------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.95392E-06 rms(broyden)= 0.95101E-06
rms(prec ) = 0.10638E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5345
3.9046 3.1549 2.8600 2.4131 2.4131 1.6722 1.4317 1.4317 1.0491 0.9863
0.9863 0.8417 0.8417 0.7569 0.5993 0.4053 0.3390
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30578171
-V(xc)+E(xc) XCENC = 1.40768120
PAW double counting = 5.34479929 -5.33916701
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.17027723
---------------------------------------------------
free energy TOTEN = -12.06274546 eV
energy without entropy = -12.06274546
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 1 : 25.196 -0.122 -1.605
dielectric tensor component 1 : 9.976 -0.044 -0.572
--------------------------------------------------------------------------------------------------------
PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (e Angst)
-----------------------------------------------------------------------------
-0.01021 0.00000 0.00000 ( 0.00001 0.00000 0.00000)
0.00000 0.00538 0.00000 ( 0.00000 0.00002 0.00000)
0.00000 0.00000 0.00169 ( 0.00000 0.00000 0.00021)
PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (C/m^2)
-----------------------------------------------------------------------------
-0.00032 0.00000 0.00000
0.00000 0.00017 0.00000
0.00000 0.00000 0.00005
POSITION DIRECTION 1 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.51317 5.36919 5.56779 -4.39930 0.04850 -2.13010 ( 0.82155 6.00000)
2.07020 4.67217 2.03869 -4.40000 0.04937 2.12972 ( 0.82155 6.00000)
5.65357 0.34851 1.49040 -4.40000 -0.04937 -2.12972 ( 0.82155 6.00000)
5.09654 9.69285 5.01949 -4.39930 -0.04850 2.13010 ( 0.82155 6.00000)
5.65357 4.67217 1.49040 -4.40000 0.04937 -2.12972 ( 0.82155 6.00000)
5.09654 5.36919 5.01949 -4.39930 0.04850 2.13010 ( 0.82155 6.00000)
1.51317 9.69285 5.56779 -4.39930 -0.04850 -2.13010 ( 0.82155 6.00000)
2.07020 0.34851 2.03869 -4.40000 -0.04937 2.12972 ( 0.82155 6.00000)
7.11856 2.51034 3.98833 -1.96125 0.00000 -0.20301 ( 0.82229 6.00000)
3.63155 7.53102 0.45924 -1.96138 0.00000 0.20271 ( 0.82229 6.00000)
0.04818 7.53102 3.06986 -1.96138 0.00000 -0.20271 ( 0.82229 6.00000)
3.53519 2.51034 6.59895 -1.96125 0.00000 0.20301 ( 0.82229 6.00000)
0.00000 0.00000 3.52909 8.03046 -0.03695 0.66582 ( -0.29208 12.00000)
3.58337 0.00000 0.00000 8.03046 -0.03695 -0.66582 ( -0.29208 12.00000)
0.00000 5.02068 3.52909 8.03046 0.03695 0.66582 ( -0.29208 12.00000)
3.58337 5.02068 0.00000 8.03046 0.03695 -0.66582 ( -0.29208 12.00000)
0.35256 2.51034 0.08055 2.69282 0.00000 -0.20579 ( 1.67362 10.00000)
3.23081 7.53102 3.60964 2.69321 0.00000 0.20504 ( 1.67362 10.00000)
6.81418 7.53102 6.97764 2.69321 0.00000 -0.20504 ( 1.67362 10.00000)
3.93593 2.51034 3.44855 2.69282 0.00000 0.20579 ( 1.67362 10.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): -0.14863 0.00000 0.00000
--------------------------------------------------------------------------------------------------------
Linear response to external field, progress :
Direction: 2
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.0581858600
B/A-ratio = 1.0153800314
C/A-ratio = 1.4226542824
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, 7.0581858600)
A2 = ( 7.1667409800, 0.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 10.0413583400, 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 orthorhombic supercell.
Subroutine GETGRP returns: Found 8 space group operations
(whereof 2 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry S_2 .
The point group associated with its full space group is D_2h.
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 orthorhombic supercell.
Subroutine GETGRP returns: Found 4 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
The point group associated with its full space group is C_2v.
Subroutine INISYM returns: Found 4 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------- Iteration 2( 1) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85021657
---------------------------------------------------
free energy TOTEN = -11.85021657 eV
energy without entropy = -11.85021657
----------------------------------------- Iteration 2( 2) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.60243E+00 rms(broyden)= 0.60187E+00
rms(prec ) = 0.79415E+00
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.15183381
---------------------------------------------------
free energy TOTEN = -13.15183381 eV
energy without entropy = -13.15183381
----------------------------------------- Iteration 2( 3) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.30193E+00 rms(broyden)= 0.30184E+00
rms(prec ) = 0.37846E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7633
1.7633
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.35110389
-V(xc)+E(xc) XCENC = 0.24875578
PAW double counting = 1.39566845 -1.39627434
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.14866836
---------------------------------------------------
free energy TOTEN = -12.25162234 eV
energy without entropy = -12.25162234
----------------------------------------- Iteration 2( 4) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.10498E+00 rms(broyden)= 0.10487E+00
rms(prec ) = 0.12347E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8960
1.5355 2.2565
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.06870565
-V(xc)+E(xc) XCENC = 0.90275128
PAW double counting = 4.66211422 -4.65995096
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.75057967
---------------------------------------------------
free energy TOTEN = -11.91437078 eV
energy without entropy = -11.91437078
----------------------------------------- Iteration 2( 5) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.27965E-01 rms(broyden)= 0.27892E-01
rms(prec ) = 0.32973E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6587
1.1204 1.7342 2.1214
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.22283834
-V(xc)+E(xc) XCENC = 1.24092014
PAW double counting = 5.75486744 -5.74965415
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.83968339
---------------------------------------------------
free energy TOTEN = -11.81638831 eV
energy without entropy = -11.81638831
----------------------------------------- Iteration 2( 6) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.14162E-01 rms(broyden)= 0.14099E-01
rms(prec ) = 0.15959E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7546
2.6794 1.0964 1.3559 1.8869
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.27145369
-V(xc)+E(xc) XCENC = 1.32502464
PAW double counting = 5.63283703 -5.62733058
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85203427
---------------------------------------------------
free energy TOTEN = -11.79295687 eV
energy without entropy = -11.79295687
----------------------------------------- Iteration 2( 7) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.60221E-02 rms(broyden)= 0.59913E-02
rms(prec ) = 0.63283E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7476
2.5827 2.5827 1.5188 1.1421 0.9118
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30038316
-V(xc)+E(xc) XCENC = 1.38634849
PAW double counting = 5.47167359 -5.46598616
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.86722630
---------------------------------------------------
free energy TOTEN = -11.77557353 eV
energy without entropy = -11.77557353
----------------------------------------- Iteration 2( 8) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.14030E-02 rms(broyden)= 0.13671E-02
rms(prec ) = 0.15891E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7277
3.0106 2.3566 1.6502 1.4682 1.0593 0.8211
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30500726
-V(xc)+E(xc) XCENC = 1.39273786
PAW double counting = 5.33942954 -5.33387312
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.86736839
---------------------------------------------------
free energy TOTEN = -11.77408137 eV
energy without entropy = -11.77408137
----------------------------------------- Iteration 2( 9) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.53939E-03 rms(broyden)= 0.52366E-03
rms(prec ) = 0.58065E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7597
3.2998 2.6672 1.8253 1.3484 1.3484 0.9555 0.8736
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30740427
-V(xc)+E(xc) XCENC = 1.39760066
PAW double counting = 5.33024393 -5.32469070
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.86839637
---------------------------------------------------
free energy TOTEN = -11.77264674 eV
energy without entropy = -11.77264674
----------------------------------------- Iteration 2( 10) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.78953E-03 rms(broyden)= 0.78697E-03
rms(prec ) = 0.84133E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7146
3.1603 2.6551 2.2125 1.4896 1.4896 1.0459 0.9618 0.7021
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30790920
-V(xc)+E(xc) XCENC = 1.39803168
PAW double counting = 5.31602551 -5.31049561
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.86821649
---------------------------------------------------
free energy TOTEN = -11.77256411 eV
energy without entropy = -11.77256411
----------------------------------------- Iteration 2( 11) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.22115E-03 rms(broyden)= 0.21897E-03
rms(prec ) = 0.23721E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6965
3.5504 2.7322 2.3439 1.5845 1.4881 1.0513 0.9902 0.7641 0.7641
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30756923
-V(xc)+E(xc) XCENC = 1.39783426
PAW double counting = 5.32836737 -5.32282755
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.86842044
---------------------------------------------------
free energy TOTEN = -11.77261559 eV
energy without entropy = -11.77261559
----------------------------------------- Iteration 2( 12) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.21138E-03 rms(broyden)= 0.21089E-03
rms(prec ) = 0.21989E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7173
3.7141 2.8294 2.4714 1.6704 1.6704 1.1593 1.1593 0.9211 0.9211 0.6569
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30755342
-V(xc)+E(xc) XCENC = 1.39797771
PAW double counting = 5.32991893 -5.32437896
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.86854557
---------------------------------------------------
free energy TOTEN = -11.77258131 eV
energy without entropy = -11.77258131
----------------------------------------- Iteration 2( 13) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.46120E-04 rms(broyden)= 0.45541E-04
rms(prec ) = 0.51964E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7088
3.4591 2.8455 2.7038 1.9791 1.7125 1.3994 1.2219 1.0056 1.0056 0.8162
0.6479
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30747724
-V(xc)+E(xc) XCENC = 1.39788684
PAW double counting = 5.33408972 -5.32854835
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.86855437
---------------------------------------------------
free energy TOTEN = -11.77260339 eV
energy without entropy = -11.77260339
----------------------------------------- Iteration 2( 14) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.30167E-04 rms(broyden)= 0.29949E-04
rms(prec ) = 0.31132E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5714
3.4751 2.8473 2.7009 1.9895 1.7114 1.3958 1.2242 1.0054 1.0054 0.8161
0.6482 0.0378
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30742188
-V(xc)+E(xc) XCENC = 1.39785100
PAW double counting = 5.33526861 -5.32972673
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.86858482
---------------------------------------------------
free energy TOTEN = -11.77261381 eV
energy without entropy = -11.77261381
----------------------------------------- Iteration 2( 15) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.22619E-04 rms(broyden)= 0.22541E-04
rms(prec ) = 0.23906E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5822
3.8322 3.0150 2.5798 2.2077 1.6608 1.4582 1.2262 1.0408 1.0408 0.7677
0.6406 0.6406 0.4581
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30742323
-V(xc)+E(xc) XCENC = 1.39785499
PAW double counting = 5.33539743 -5.32985562
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.86858596
---------------------------------------------------
free energy TOTEN = -11.77261239 eV
energy without entropy = -11.77261239
----------------------------------------- Iteration 2( 16) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.96897E-05 rms(broyden)= 0.96593E-05
rms(prec ) = 0.10153E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6369
4.1807 3.0642 2.6876 2.3875 1.7225 1.7225 1.2716 1.2716 0.9861 0.9861
0.8404 0.8404 0.6545 0.3004
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30741464
-V(xc)+E(xc) XCENC = 1.39785676
PAW double counting = 5.33569613 -5.33015465
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.86859641
---------------------------------------------------
free energy TOTEN = -11.77261281 eV
energy without entropy = -11.77261281
----------------------------------------- Iteration 2( 17) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.45220E-05 rms(broyden)= 0.45086E-05
rms(prec ) = 0.55042E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5980
3.8447 2.9763 2.6951 2.4063 2.2224 1.5597 1.3525 1.3525 1.0372 0.9403
0.9403 0.8343 0.8343 0.6665 0.3077
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30741184
-V(xc)+E(xc) XCENC = 1.39786117
PAW double counting = 5.33581819 -5.33027688
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.86860240
---------------------------------------------------
free energy TOTEN = -11.77261176 eV
energy without entropy = -11.77261176
----------------------------------------- Iteration 2( 18) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.60531E-05 rms(broyden)= 0.60509E-05
rms(prec ) = 0.62127E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6013
4.2155 3.0811 2.8021 2.3126 2.3126 1.7183 1.3889 1.3889 1.0509 0.8458
0.8458 0.9615 0.9187 0.8274 0.6478 0.3028
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30741737
-V(xc)+E(xc) XCENC = 1.39786249
PAW double counting = 5.33571149 -5.33017021
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.86859740
---------------------------------------------------
free energy TOTEN = -11.77261100 eV
energy without entropy = -11.77261100
----------------------------------------- Iteration 2( 19) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.38700E-05 rms(broyden)= 0.38685E-05
rms(prec ) = 0.42085E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5695
4.2595 3.1373 2.8465 2.3630 2.3630 1.7500 1.4077 1.4077 0.9791 0.9791
1.0492 0.9684 0.8582 0.8582 0.6498 0.5006 0.3041
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30741707
-V(xc)+E(xc) XCENC = 1.39786352
PAW double counting = 5.33576512 -5.33022389
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.86859833
---------------------------------------------------
free energy TOTEN = -11.77261065 eV
energy without entropy = -11.77261065
----------------------------------------- Iteration 2( 20) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.49492E-05 rms(broyden)= 0.49489E-05
rms(prec ) = 0.51571E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5216
4.1702 3.0898 2.8268 2.3546 2.3546 1.8117 1.4521 1.4521 1.0641 1.0641
1.0315 0.9700 0.8014 0.8014 0.7616 0.6828 0.3973 0.3022
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30741811
-V(xc)+E(xc) XCENC = 1.39786388
PAW double counting = 5.33575728 -5.33021604
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.86859752
---------------------------------------------------
free energy TOTEN = -11.77261051 eV
energy without entropy = -11.77261051
----------------------------------------- Iteration 2( 21) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.35025E-05 rms(broyden)= 0.35022E-05
rms(prec ) = 0.36672E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5062
4.1306 3.1126 2.8673 2.3343 2.3343 1.9033 1.4786 1.4786 1.2879 1.2879
1.0447 0.9426 0.8919 0.8302 0.7356 0.7356 0.6402 0.3034 0.2778
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30741869
-V(xc)+E(xc) XCENC = 1.39786387
PAW double counting = 5.33575008 -5.33020884
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.86859679
---------------------------------------------------
free energy TOTEN = -11.77261037 eV
energy without entropy = -11.77261037
----------------------------------------- Iteration 2( 22) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.46417E-05 rms(broyden)= 0.46416E-05
rms(prec ) = 0.47716E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5021
4.2849 3.1471 2.8228 2.4081 2.4081 1.8346 1.6654 1.6654 1.3478 1.3478
1.0706 0.9248 0.9248 0.8179 0.8179 0.8180 0.6444 0.5509 0.3038 0.2371
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30741908
-V(xc)+E(xc) XCENC = 1.39786400
PAW double counting = 5.33575138 -5.33021014
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.86859654
---------------------------------------------------
free energy TOTEN = -11.77261039 eV
energy without entropy = -11.77261039
----------------------------------------- Iteration 2( 23) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.29534E-05 rms(broyden)= 0.29533E-05
rms(prec ) = 0.30812E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4608
4.2830 3.1386 2.8522 2.4508 2.4508 1.8295 1.6489 1.6489 1.3805 1.3805
1.0907 0.8648 0.8648 0.8919 0.8919 0.8084 0.6822 0.6822 0.1997 0.3023
0.3339
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30741952
-V(xc)+E(xc) XCENC = 1.39786431
PAW double counting = 5.33576546 -5.33022419
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.86859619
---------------------------------------------------
free energy TOTEN = -11.77261014 eV
energy without entropy = -11.77261014
----------------------------------------- Iteration 2( 24) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.41346E-05 rms(broyden)= 0.41345E-05
rms(prec ) = 0.42448E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4237
4.2366 3.1011 2.8628 2.4589 2.4589 1.8476 1.6644 1.6644 1.4031 1.4031
1.1050 0.9044 0.9044 0.8434 0.8434 0.7792 0.6813 0.6813 0.6293 0.1946
0.3033 0.3510
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30741968
-V(xc)+E(xc) XCENC = 1.39786435
PAW double counting = 5.33576763 -5.33022638
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.86859614
---------------------------------------------------
free energy TOTEN = -11.77261022 eV
energy without entropy = -11.77261022
----------------------------------------- Iteration 2( 25) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.26284E-05 rms(broyden)= 0.26283E-05
rms(prec ) = 0.27315E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3642
4.2426 3.1014 2.8627 2.4580 2.4580 1.8451 1.6746 1.6746 1.4031 1.4031
1.1062 0.9044 0.9044 0.8487 0.8487 0.7808 0.6716 0.6716 0.6295 0.0298
0.1964 0.3033 0.3588
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30741981
-V(xc)+E(xc) XCENC = 1.39786440
PAW double counting = 5.33577259 -5.33023134
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.86859595
---------------------------------------------------
free energy TOTEN = -11.77261011 eV
energy without entropy = -11.77261011
----------------------------------------- Iteration 2( 26) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.38713E-05 rms(broyden)= 0.38712E-05
rms(prec ) = 0.39710E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3223
4.2362 3.0903 2.8774 2.5001 2.5001 1.8919 1.5854 1.5854 1.4053 1.4053
1.1061 0.9028 0.9028 0.7997 0.7997 0.7496 0.6441 0.6441 0.4662 0.4662
0.4949 0.1415 0.3034 0.2360
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30741984
-V(xc)+E(xc) XCENC = 1.39786443
PAW double counting = 5.33577531 -5.33023404
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.86859603
---------------------------------------------------
free energy TOTEN = -11.77261018 eV
energy without entropy = -11.77261018
----------------------------------------- Iteration 2( 27) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.24722E-05 rms(broyden)= 0.24721E-05
rms(prec ) = 0.25738E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2702
4.2366 3.0899 2.8782 2.5000 2.5000 1.8914 1.5868 1.5868 1.4052 1.4052
1.1062 0.9031 0.9031 0.8007 0.8007 0.7502 0.6434 0.6434 0.4650 0.4650
0.4967 0.0111 0.1446 0.3034 0.2383
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30741987
-V(xc)+E(xc) XCENC = 1.39786444
PAW double counting = 5.33577553 -5.33023427
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.86859592
---------------------------------------------------
free energy TOTEN = -11.77261010 eV
energy without entropy = -11.77261010
----------------------------------------- Iteration 2( 28) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.38377E-05 rms(broyden)= 0.38376E-05
rms(prec ) = 0.39326E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2273
4.2354 3.0862 2.8781 2.5026 2.5026 1.8941 1.5796 1.5796 1.4087 1.4087
1.1063 0.9043 0.9043 0.7973 0.7973 0.7476 0.6462 0.6462 0.4579 0.4579
0.4921 0.1030 0.1030 0.1326 0.3033 0.2354
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30741987
-V(xc)+E(xc) XCENC = 1.39786445
PAW double counting = 5.33577576 -5.33023451
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.86859601
---------------------------------------------------
free energy TOTEN = -11.77261017 eV
energy without entropy = -11.77261017
----------------------------------------- Iteration 2( 29) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.24868E-05 rms(broyden)= 0.24867E-05
rms(prec ) = 0.25894E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1994
4.2322 3.0798 2.9037 2.5111 2.5111 1.8969 1.5605 1.5605 1.4088 1.4088
1.1069 0.9051 0.9051 0.7907 0.7907 0.7493 0.6430 0.6430 0.4014 0.4014
0.5251 0.3469 0.3469 0.0729 0.3034 0.1445 0.2350
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30741987
-V(xc)+E(xc) XCENC = 1.39786446
PAW double counting = 5.33577638 -5.33023512
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.86859594
---------------------------------------------------
free energy TOTEN = -11.77261009 eV
energy without entropy = -11.77261009
----------------------------------------- Iteration 2( 30) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.38966E-05 rms(broyden)= 0.38965E-05
rms(prec ) = 0.39887E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1561
4.2333 3.0812 2.9033 2.5097 2.5097 1.8975 1.5632 1.5632 1.4067 1.4067
1.1067 0.9051 0.9051 0.7921 0.7921 0.7506 0.6405 0.6405 0.3954 0.3954
0.5242 0.3376 0.3376 0.0220 0.0723 0.1426 0.3034 0.2343
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30741988
-V(xc)+E(xc) XCENC = 1.39786448
PAW double counting = 5.33577552 -5.33023426
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.86859602
---------------------------------------------------
free energy TOTEN = -11.77261016 eV
energy without entropy = -11.77261016
----------------------------------------- Iteration 2( 31) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.24488E-05 rms(broyden)= 0.24487E-05
rms(prec ) = 0.25492E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1493
4.2456 3.0800 2.9247 2.4950 2.4950 1.8921 1.5702 1.5702 1.4030 1.4030
1.1083 0.5818 0.5818 0.9060 0.9060 0.8029 0.8029 0.7471 0.6613 0.6613
0.4287 0.4287 0.4365 0.0639 0.1068 0.3031 0.2591 0.2591 0.2061
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30741989
-V(xc)+E(xc) XCENC = 1.39786449
PAW double counting = 5.33577642 -5.33023515
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.86859595
---------------------------------------------------
free energy TOTEN = -11.77261008 eV
energy without entropy = -11.77261008
----------------------------------------- Iteration 2( 32) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.38725E-05 rms(broyden)= 0.38725E-05
rms(prec ) = 0.39646E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1484
4.2526 3.0943 2.8713 2.5029 2.5029 1.9156 1.6301 1.6301 1.3866 1.3866
0.8272 0.8272 1.1068 0.9135 0.9135 0.7893 0.7893 0.7332 0.6467 0.6467
0.5823 0.5823 0.4223 0.3125 0.3125 0.0622 0.0986 0.1720 0.3034 0.2384
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30741987
-V(xc)+E(xc) XCENC = 1.39786451
PAW double counting = 5.33577655 -5.33023530
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.86859605
---------------------------------------------------
free energy TOTEN = -11.77261016 eV
energy without entropy = -11.77261016
----------------------------------------- Iteration 2( 33) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.23579E-05 rms(broyden)= 0.23579E-05
rms(prec ) = 0.24612E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1123
4.2508 3.0918 2.8622 2.5092 2.5092 1.9274 1.6172 1.6172 1.3850 1.3850
0.7318 0.7318 1.1064 0.9116 0.9116 0.7819 0.7819 0.7125 0.6777 0.6777
0.5945 0.5945 0.1992 0.4075 0.3145 0.3145 0.0622 0.0989 0.3034 0.2382
0.1734
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30741988
-V(xc)+E(xc) XCENC = 1.39786449
PAW double counting = 5.33577880 -5.33023756
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.86859597
---------------------------------------------------
free energy TOTEN = -11.77261011 eV
energy without entropy = -11.77261011
----------------------------------------- Iteration 2( 34) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.37869E-05 rms(broyden)= 0.37868E-05
rms(prec ) = 0.38757E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0922
4.2555 3.0905 2.8556 2.5020 2.5020 1.9220 1.6570 1.6570 1.3794 1.3794
0.8356 0.8356 1.1070 0.9165 0.9165 0.7979 0.7979 0.7366 0.6529 0.6529
0.6006 0.6006 0.2271 0.2271 0.3928 0.2916 0.2916 0.0621 0.0985 0.1702
0.3033 0.2340
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30741989
-V(xc)+E(xc) XCENC = 1.39786451
PAW double counting = 5.33577902 -5.33023777
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.86859602
---------------------------------------------------
free energy TOTEN = -11.77261016 eV
energy without entropy = -11.77261016
----------------------------------------- Iteration 2( 35) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.22943E-05 rms(broyden)= 0.22942E-05
rms(prec ) = 0.23968E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0943
4.2437 3.0782 2.8411 2.5427 2.5427 1.9712 1.0376 1.0376 1.5746 1.5746
1.3771 1.3771 1.1098 0.9115 0.9115 0.6533 0.6533 0.7728 0.7728 0.6883
0.6920 0.6920 0.4505 0.4505 0.4245 0.3564 0.3564 0.0621 0.0975 0.1261
0.1814 0.3035 0.2462
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30741992
-V(xc)+E(xc) XCENC = 1.39786453
PAW double counting = 5.33578109 -5.33023984
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.86859596
---------------------------------------------------
free energy TOTEN = -11.77261010 eV
energy without entropy = -11.77261010
----------------------------------------- Iteration 2( 36) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.37407E-05 rms(broyden)= 0.37406E-05
rms(prec ) = 0.38266E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0913
4.2440 3.0977 2.8197 2.5254 2.5254 1.9918 1.2916 1.2916 1.6403 1.6403
1.3569 1.3569 1.1006 0.9148 0.9148 0.6908 0.6908 0.7724 0.7724 0.7319
0.5939 0.5939 0.5694 0.4723 0.4723 0.3660 0.3660 0.0621 0.0976 0.1286
0.1849 0.3036 0.2507 0.2727
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30741993
-V(xc)+E(xc) XCENC = 1.39786453
PAW double counting = 5.33578025 -5.33023900
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.86859598
---------------------------------------------------
free energy TOTEN = -11.77261014 eV
energy without entropy = -11.77261014
----------------------------------------- Iteration 2( 37) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.22736E-05 rms(broyden)= 0.22735E-05
rms(prec ) = 0.23750E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0710
4.2521 3.0961 2.8360 2.5126 2.5126 1.9783 1.3860 1.3860 1.6430 1.6430
1.3552 1.3552 1.0998 0.7264 0.7264 0.9112 0.9112 0.7619 0.7619 0.7307
0.6298 0.6298 0.4717 0.4717 0.5213 0.3629 0.3629 0.0621 0.0975 0.1260
0.3035 0.1742 0.2268 0.2268 0.2305
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30741992
-V(xc)+E(xc) XCENC = 1.39786452
PAW double counting = 5.33578102 -5.33023976
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.86859597
---------------------------------------------------
free energy TOTEN = -11.77261011 eV
energy without entropy = -11.77261011
----------------------------------------- Iteration 2( 38) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.37255E-05 rms(broyden)= 0.37254E-05
rms(prec ) = 0.38099E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0956
4.2417 3.0711 2.8172 2.6053 2.6053 1.8291 1.8291 1.9868 1.5717 1.5717
1.2948 1.2948 0.9149 0.9149 1.1077 0.9046 0.9046 0.8269 0.8269 0.7116
0.7116 0.6673 0.5583 0.5583 0.3671 0.3671 0.3603 0.3603 0.0621 0.0975
0.1269 0.3758 0.1825 0.2365 0.3037 0.2757
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30741992
-V(xc)+E(xc) XCENC = 1.39786455
PAW double counting = 5.33578138 -5.33024013
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.86859601
---------------------------------------------------
free energy TOTEN = -11.77261012 eV
energy without entropy = -11.77261012
----------------------------------------- Iteration 2( 39) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.22631E-05 rms(broyden)= 0.22630E-05
rms(prec ) = 0.23633E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0747
4.2309 3.0669 2.8169 2.6011 2.6011 1.9125 1.9125 2.0015 1.5755 1.5755
1.2759 1.2759 0.9160 0.9160 1.1084 0.9054 0.9054 0.8307 0.8307 0.7113
0.7113 0.6669 0.5798 0.5798 0.3699 0.3699 0.3507 0.3507 0.3817 0.0621
0.0975 0.1268 0.1500 0.1832 0.3035 0.2433 0.2675
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30741993
-V(xc)+E(xc) XCENC = 1.39786455
PAW double counting = 5.33578105 -5.33023980
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.86859599
---------------------------------------------------
free energy TOTEN = -11.77261012 eV
energy without entropy = -11.77261012
----------------------------------------- Iteration 2( 40) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.37296E-05 rms(broyden)= 0.37295E-05
rms(prec ) = 0.38104E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0674
4.2175 3.0546 2.8738 2.5785 2.5785 2.1137 2.1137 1.9998 1.5619 1.5619
1.2522 1.2522 0.9706 0.9706 1.1086 0.8975 0.8975 0.8378 0.8378 0.7224
0.7224 0.6657 0.5651 0.5651 0.3739 0.3739 0.3974 0.3011 0.3011 0.3291
0.3291 0.0621 0.0975 0.1267 0.3035 0.1815 0.2110 0.2552
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30741993
-V(xc)+E(xc) XCENC = 1.39786455
PAW double counting = 5.33578078 -5.33023953
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.86859598
---------------------------------------------------
free energy TOTEN = -11.77261011 eV
energy without entropy = -11.77261011
----------------------------------------- Iteration 2( 41) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.22718E-05 rms(broyden)= 0.22717E-05
rms(prec ) = 0.23703E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0403
4.2175 3.0545 2.8742 2.5784 2.5784 2.1158 2.1158 1.9996 1.5618 1.5618
1.2521 1.2521 0.9708 0.9708 1.1087 0.8975 0.8975 0.8378 0.8378 0.7224
0.7224 0.6657 0.5650 0.5650 0.3738 0.3738 0.0048 0.3973 0.3004 0.3004
0.3298 0.3298 0.0621 0.0975 0.1267 0.3035 0.2553 0.1816 0.2115
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30741993
-V(xc)+E(xc) XCENC = 1.39786456
PAW double counting = 5.33578155 -5.33024029
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.86859602
---------------------------------------------------
free energy TOTEN = -11.77261013 eV
energy without entropy = -11.77261013
----------------------------------------- Iteration 2( 42) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.37236E-05 rms(broyden)= 0.37236E-05
rms(prec ) = 0.38049E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0285
4.1890 2.9906 2.9435 2.5663 2.5663 1.9608 1.9608 2.0078 1.5682 1.5682
1.2316 1.2316 0.9643 0.9643 1.1127 0.5555 0.9005 0.9005 0.8358 0.8358
0.7225 0.7225 0.6655 0.5670 0.5670 0.4075 0.4075 0.3514 0.3514 0.4039
0.3552 0.3552 0.0621 0.0975 0.1263 0.1391 0.3037 0.2669 0.2321 0.1826
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30741993
-V(xc)+E(xc) XCENC = 1.39786458
PAW double counting = 5.33578194 -5.33024069
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.86859600
---------------------------------------------------
free energy TOTEN = -11.77261010 eV
energy without entropy = -11.77261010
----------------------------------------- Iteration 2( 43) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.22443E-05 rms(broyden)= 0.22443E-05
rms(prec ) = 0.23472E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0056
4.1941 3.0183 2.9035 2.5628 2.5628 2.0293 2.0293 2.0119 1.5686 1.5686
1.2288 1.2288 1.1092 0.9589 0.9589 0.9001 0.9001 0.8300 0.8300 0.7223
0.7223 0.6666 0.2811 0.2811 0.5569 0.5569 0.4061 0.4061 0.3493 0.3493
0.4202 0.0621 0.3546 0.3546 0.0975 0.1261 0.1351 0.3037 0.2708 0.2318
0.1825
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30741993
-V(xc)+E(xc) XCENC = 1.39786458
PAW double counting = 5.33578260 -5.33024133
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.86859605
---------------------------------------------------
free energy TOTEN = -11.77261013 eV
energy without entropy = -11.77261013
----------------------------------------- Iteration 2( 44) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.36224E-05 rms(broyden)= 0.36224E-05
rms(prec ) = 0.37010E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9875
4.1955 3.0167 2.9050 2.5621 2.5621 2.0377 2.0377 2.0113 1.5683 1.5683
1.2297 1.2297 1.1095 0.9593 0.9593 0.9003 0.9003 0.8294 0.8294 0.7202
0.7202 0.3581 0.3581 0.6665 0.5601 0.5601 0.4065 0.4065 0.3509 0.3509
0.4138 0.3572 0.3572 0.0621 0.0628 0.3037 0.0975 0.1263 0.1376 0.1826
0.2705 0.2323
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30741993
-V(xc)+E(xc) XCENC = 1.39786458
PAW double counting = 5.33578498 -5.33024372
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.86859599
---------------------------------------------------
free energy TOTEN = -11.77261008 eV
energy without entropy = -11.77261008
----------------------------------------- Iteration 2( 45) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.20443E-05 rms(broyden)= 0.20442E-05
rms(prec ) = 0.21446E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0206
4.2098 3.0644 2.8948 2.5177 2.5177 2.2883 2.2883 2.0099 1.5880 1.5880
1.2034 1.2034 0.9165 0.9165 1.0041 1.0041 1.1110 0.9563 0.8657 0.8065
0.8065 0.7071 0.7071 0.6785 0.5938 0.5938 0.4185 0.4185 0.5414 0.3755
0.3755 0.0621 0.3509 0.3509 0.0975 0.1247 0.1289 0.3069 0.3069 0.3045
0.2756 0.1823 0.2234
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30741999
-V(xc)+E(xc) XCENC = 1.39786462
PAW double counting = 5.33578810 -5.33024683
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.86859602
---------------------------------------------------
free energy TOTEN = -11.77261012 eV
energy without entropy = -11.77261012
----------------------------------------- Iteration 2( 46) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.34598E-05 rms(broyden)= 0.34598E-05
rms(prec ) = 0.35298E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0371
4.1662 3.0547 3.0547 2.5705 2.5705 2.5318 2.5318 2.0452 1.6224 1.6224
1.2170 1.2170 1.0319 1.0319 1.1973 1.1973 1.1168 0.9142 0.9142 0.8237
0.8237 0.6729 0.5831 0.5831 0.6218 0.6218 0.4222 0.4222 0.3871 0.3871
0.4633 0.3715 0.3715 0.0621 0.4030 0.4030 0.0975 0.1245 0.1288 0.1823
0.2222 0.3031 0.2707 0.2707
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30742007
-V(xc)+E(xc) XCENC = 1.39786465
PAW double counting = 5.33578992 -5.33024866
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.86859589
---------------------------------------------------
free energy TOTEN = -11.77261006 eV
energy without entropy = -11.77261006
----------------------------------------- Iteration 2( 47) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.19850E-05 rms(broyden)= 0.19849E-05
rms(prec ) = 0.20737E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0391
3.3763 3.3763 3.2475 2.3184 2.3184 2.7541 1.7497 1.7497 2.2363 2.1461
1.7270 1.5203 1.0354 1.0354 0.8755 0.8755 0.8550 0.6480 0.6480 0.6409
0.6409 0.4216 0.4216 0.4217 0.4217 0.4613 0.4613 0.3664 0.3664 0.0492
0.0492 0.4198 0.1673 0.1673 0.3044 0.3044 0.2684 0.2684 0.2250 0.2250
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30742010
-V(xc)+E(xc) XCENC = 1.39786466
PAW double counting = 5.33579030 -5.33024906
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.86859592
---------------------------------------------------
free energy TOTEN = -11.77261011 eV
energy without entropy = -11.77261011
----------------------------------------- Iteration 2( 48) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.30242E-05 rms(broyden)= 0.30242E-05
rms(prec ) = 0.30880E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0381
3.5215 3.5215 2.4702 2.4702 3.0977 2.7491 1.6356 1.6356 2.2871 2.2100
1.7275 1.5182 1.0355 1.0355 0.8679 0.8679 0.8114 0.8114 0.8253 0.6182
0.6182 0.4251 0.4251 0.4401 0.4401 0.0402 0.0402 0.1594 0.1594 0.3775
0.3775 0.4573 0.4573 0.3736 0.3736 0.4195 0.3041 0.3041 0.2105 0.2105
0.2318
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30742037
-V(xc)+E(xc) XCENC = 1.39786489
PAW double counting = 5.33580476 -5.33026348
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.86859573
---------------------------------------------------
free energy TOTEN = -11.77260994 eV
energy without entropy = -11.77260994
----------------------------------------- Iteration 2( 49) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.15484E-05 rms(broyden)= 0.15482E-05
rms(prec ) = 0.16309E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0186
3.4730 3.4730 3.0356 2.4630 2.4630 2.7383 2.3967 2.2073 1.6214 1.6214
1.7118 1.5170 1.0276 1.0276 0.8829 0.8829 0.8740 0.8740 0.8228 0.6261
0.6261 0.4230 0.4230 0.4778 0.4778 0.3785 0.3785 0.1267 0.1267 0.0048
0.0278 0.4149 0.4149 0.4097 0.4097 0.3825 0.3825 0.2775 0.2775 0.2150
0.2150 0.1707
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30742042
-V(xc)+E(xc) XCENC = 1.39786490
PAW double counting = 5.33580682 -5.33026555
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.86859572
---------------------------------------------------
free energy TOTEN = -11.77260998 eV
energy without entropy = -11.77260998
----------------------------------------- Iteration 2( 50) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.29501E-05 rms(broyden)= 0.29500E-05
rms(prec ) = 0.30083E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0033
3.4218 3.4218 3.0897 2.4922 2.4922 2.7441 2.3962 2.2250 1.6074 1.6074
1.7167 1.5096 1.0249 1.0249 0.8683 0.8683 0.8853 0.8853 0.8286 0.6221
0.6221 0.4244 0.4244 0.4795 0.4795 0.2255 0.2255 0.3820 0.3820 0.0589
0.0589 0.4168 0.4168 0.0434 0.4139 0.4139 0.3927 0.3927 0.2774 0.2774
0.2060 0.2060 0.1918
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30742044
-V(xc)+E(xc) XCENC = 1.39786490
PAW double counting = 5.33580690 -5.33026562
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.86859568
---------------------------------------------------
free energy TOTEN = -11.77260995 eV
energy without entropy = -11.77260995
----------------------------------------- Iteration 2( 51) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.15737E-05 rms(broyden)= 0.15736E-05
rms(prec ) = 0.16546E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9893
3.3816 3.3816 3.0640 2.5343 2.5343 2.7495 2.3687 2.2207 1.5989 1.5989
1.7254 1.5118 0.9971 0.9971 0.3859 0.8866 0.8866 0.8873 0.8873 0.8285
0.5975 0.5975 0.5043 0.5043 0.4155 0.4155 0.3827 0.3827 0.2245 0.2245
0.0381 0.0381 0.3892 0.3892 0.4453 0.4453 0.3839 0.3839 0.2540 0.2540
0.2061 0.2061 0.1764 0.2445
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30742043
-V(xc)+E(xc) XCENC = 1.39786490
PAW double counting = 5.33580690 -5.33026563
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.86859570
---------------------------------------------------
free energy TOTEN = -11.77260996 eV
energy without entropy = -11.77260996
----------------------------------------- Iteration 2( 52) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.29720E-05 rms(broyden)= 0.29720E-05
rms(prec ) = 0.30304E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9152
3.2181 3.2181 2.8662 2.5378 2.5378 2.3096 1.6675 1.6675 1.7520 1.1139
1.1139 1.3115 1.3115 0.9990 0.9990 0.3705 0.6086 0.6086 0.5212 0.5212
0.4047 0.4047 0.4467 0.4467 0.4393 0.4393 0.1030 0.1030 0.0039 0.0176
0.2332 0.2332 0.3623 0.3061 0.3061 0.2467 0.2467 0.2210 0.1952 0.1952
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30742043
-V(xc)+E(xc) XCENC = 1.39786490
PAW double counting = 5.33580691 -5.33026563
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.86859570
---------------------------------------------------
free energy TOTEN = -11.77260994 eV
energy without entropy = -11.77260994
----------------------------------------- Iteration 2( 53) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.13745E-05 rms(broyden)= 0.13743E-05
rms(prec ) = 0.14385E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8941
3.1150 3.1150 2.8654 2.6469 2.6469 2.3699 1.8340 1.4380 1.4380 1.0333
1.0333 1.2888 1.2888 0.9386 0.9386 0.2728 0.5933 0.5933 0.6098 0.6098
0.3516 0.3516 0.4505 0.4505 0.4712 0.4712 0.4449 0.4449 0.0096 0.0096
0.1117 0.1117 0.3761 0.3061 0.3061 0.2032 0.2032 0.2755 0.2057 0.2057
0.2290
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30742043
-V(xc)+E(xc) XCENC = 1.39786497
PAW double counting = 5.33581490 -5.33027361
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.86859574
---------------------------------------------------
free energy TOTEN = -11.77260992 eV
energy without entropy = -11.77260992
----------------------------------------- Iteration 2( 54) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.23472E-05 rms(broyden)= 0.23471E-05
rms(prec ) = 0.23855E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8834
3.2746 3.2746 2.8741 2.6152 2.6152 2.4230 1.8729 1.2922 1.2922 1.4266
1.1988 1.1988 0.7360 0.7360 0.7581 0.7581 0.6372 0.6372 0.2684 0.6585
0.5789 0.5789 0.4125 0.4125 0.4486 0.4486 0.4446 0.4446 0.3308 0.3308
0.1314 0.1314 0.0092 0.0092 0.0663 0.3671 0.2741 0.2741 0.2024 0.2024
0.2187 0.2385
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30742057
-V(xc)+E(xc) XCENC = 1.39786510
PAW double counting = 5.33582608 -5.33028480
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.86859571
---------------------------------------------------
free energy TOTEN = -11.77260990 eV
energy without entropy = -11.77260990
----------------------------------------- Iteration 2( 55) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.10397E-05 rms(broyden)= 0.10395E-05
rms(prec ) = 0.10951E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8930
3.3240 3.3240 2.8906 2.5106 2.5106 2.4187 1.1696 1.8221 1.3477 1.3477
1.4111 1.2596 1.2596 0.9034 0.9034 0.7120 0.7120 0.2794 0.5935 0.5935
0.5538 0.5538 0.3764 0.3764 0.4423 0.4423 0.4425 0.4425 0.5038 0.0105
0.0105 0.1042 0.1042 0.3289 0.3289 0.3693 0.3057 0.3057 0.2374 0.2374
0.2035 0.2035 0.2227
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30742061
-V(xc)+E(xc) XCENC = 1.39786515
PAW double counting = 5.33583173 -5.33029045
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.86859568
---------------------------------------------------
free energy TOTEN = -11.77260985 eV
energy without entropy = -11.77260985
----------------------------------------- Iteration 2( 56) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.21460E-05 rms(broyden)= 0.21459E-05
rms(prec ) = 0.21843E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9183
3.3664 3.3664 2.5033 2.9246 2.5139 2.1840 2.1840 1.7882 1.3767 1.3767
1.3756 1.3756 1.1989 0.9541 0.9541 0.8348 0.8348 0.7849 0.2551 0.6141
0.6141 0.3549 0.3549 0.5068 0.5068 0.4543 0.4543 0.4305 0.4305 0.0897
0.0897 0.0105 0.0105 0.4263 0.4263 0.3263 0.3263 0.3680 0.2804 0.2804
0.2031 0.2031 0.2200 0.2714
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30742056
-V(xc)+E(xc) XCENC = 1.39786513
PAW double counting = 5.33583115 -5.33028987
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.86859575
---------------------------------------------------
free energy TOTEN = -11.77260989 eV
energy without entropy = -11.77260989
----------------------------------------- Iteration 2( 57) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.98835E-06 rms(broyden)= 0.98819E-06
rms(prec ) = 0.10406E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7978
2.3765 2.5313 2.5313 2.3159 1.8559 1.8559 1.7609 1.2387 1.2387 1.1966
1.1779 1.1779 0.4740 0.4740 0.8249 0.8249 0.6618 0.6618 0.4880 0.4880
0.4087 0.4087 0.4555 0.4555 0.3760 0.3760 0.4456 0.4310 0.4310 0.0219
0.0028 0.1822 0.1822 0.1488 0.1488 0.2117 0.2117 0.2615 0.2615 0.3378
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30742063
-V(xc)+E(xc) XCENC = 1.39786518
PAW double counting = 5.33584017 -5.33029888
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.86859568
---------------------------------------------------
free energy TOTEN = -11.77260984 eV
energy without entropy = -11.77260984
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 2 : -0.128 24.580 -0.175
dielectric tensor component 2 : -0.046 9.757 -0.062
--------------------------------------------------------------------------------------------------------
PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (e Angst)
-----------------------------------------------------------------------------
0.00223 0.00000 0.00000 ( -0.00005 0.00000 0.00000)
0.00000 -0.00511 0.00000 ( 0.00000 0.00019 0.00000)
0.00000 0.00000 0.00324 ( 0.00000 0.00000 0.00003)
PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (C/m^2)
-----------------------------------------------------------------------------
0.00007 0.00000 0.00000
0.00000 -0.00016 0.00000
0.00000 0.00000 0.00010
POSITION DIRECTION 2 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.51317 5.36919 5.56779 0.07364 -2.14343 -0.00025 ( 0.82155 6.00000)
2.07020 4.67217 2.03869 0.07395 -2.14311 0.00057 ( 0.82155 6.00000)
5.65357 0.34851 1.49040 -0.07364 -2.14343 0.00025 ( 0.82155 6.00000)
5.09654 9.69285 5.01949 -0.07395 -2.14311 -0.00057 ( 0.82155 6.00000)
5.65357 4.67217 1.49040 0.07395 -2.14311 -0.00057 ( 0.82155 6.00000)
5.09654 5.36919 5.01949 0.07364 -2.14343 0.00025 ( 0.82155 6.00000)
1.51317 9.69285 5.56779 -0.07395 -2.14311 0.00057 ( 0.82155 6.00000)
2.07020 0.34851 2.03869 -0.07364 -2.14343 -0.00025 ( 0.82155 6.00000)
7.11856 2.51034 3.98833 0.00012 -6.45939 -0.00028 ( 0.82229 6.00000)
3.63155 7.53102 0.45924 -0.00012 -6.45939 -0.00028 ( 0.82229 6.00000)
0.04818 7.53102 3.06986 -0.00012 -6.45939 0.00028 ( 0.82229 6.00000)
3.53519 2.51034 6.59895 0.00012 -6.45939 0.00028 ( 0.82229 6.00000)
0.00000 0.00000 3.52909 -0.06374 8.05785 0.82963 ( -0.29208 12.00000)
3.58337 0.00000 0.00000 -0.06374 8.05785 -0.82963 ( -0.29208 12.00000)
0.00000 5.02068 3.52909 0.06374 8.05785 -0.82963 ( -0.29208 12.00000)
3.58337 5.02068 0.00000 0.06374 8.05785 0.82963 ( -0.29208 12.00000)
0.35256 2.51034 0.08055 -0.00007 2.70040 0.00029 ( 1.67362 10.00000)
3.23081 7.53102 3.60964 0.00007 2.70040 0.00029 ( 1.67362 10.00000)
6.81418 7.53102 6.97764 0.00007 2.70040 -0.00029 ( 1.67362 10.00000)
3.93593 2.51034 3.44855 -0.00007 2.70040 -0.00029 ( 1.67362 10.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): -0.00000 0.04925 0.00000
--------------------------------------------------------------------------------------------------------
Linear response to external field, progress :
Direction: 3
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.0581858600
B/A-ratio = 1.0153800314
C/A-ratio = 1.4226542824
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, 7.0581858600)
A2 = ( 7.1667409800, 0.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 10.0413583400, 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 orthorhombic supercell.
Subroutine GETGRP returns: Found 8 space group operations
(whereof 2 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry S_2 .
The point group associated with its full space group is D_2h.
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 orthorhombic supercell.
Subroutine GETGRP returns: Found 4 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
The point group associated with its full space group is C_2v.
Subroutine INISYM returns: Found 4 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------- Iteration 3( 1) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.48045453
---------------------------------------------------
free energy TOTEN = -11.48045453 eV
energy without entropy = -11.48045453
----------------------------------------- Iteration 3( 2) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.60400E+00 rms(broyden)= 0.60369E+00
rms(prec ) = 0.81330E+00
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.99453762
---------------------------------------------------
free energy TOTEN = -12.99453762 eV
energy without entropy = -12.99453762
----------------------------------------- Iteration 3( 3) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.29977E+00 rms(broyden)= 0.29973E+00
rms(prec ) = 0.37893E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6811
1.6811
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.36375928
-V(xc)+E(xc) XCENC = 0.24827096
PAW double counting = 1.43488172 -1.43599542
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.90732395
---------------------------------------------------
free energy TOTEN = -12.02392597 eV
energy without entropy = -12.02392597
----------------------------------------- Iteration 3( 4) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.11102E+00 rms(broyden)= 0.11097E+00
rms(prec ) = 0.13076E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7372
1.3710 2.1035
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.03652383
-V(xc)+E(xc) XCENC = 0.84910598
PAW double counting = 4.75760722 -4.75598078
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.51288483
---------------------------------------------------
free energy TOTEN = -11.69867624 eV
energy without entropy = -11.69867624
----------------------------------------- Iteration 3( 5) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.39007E-01 rms(broyden)= 0.38980E-01
rms(prec ) = 0.45931E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6407
1.2394 1.6070 2.0757
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.21527445
-V(xc)+E(xc) XCENC = 1.17107759
PAW double counting = 6.00277151 -5.99832176
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.56189684
---------------------------------------------------
free energy TOTEN = -11.60164394 eV
energy without entropy = -11.60164394
----------------------------------------- Iteration 3( 6) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.16485E-01 rms(broyden)= 0.16453E-01
rms(prec ) = 0.18363E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7513
2.4849 1.2115 1.2115 2.0974
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.28271831
-V(xc)+E(xc) XCENC = 1.30229325
PAW double counting = 5.88865327 -5.88339264
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.58927558
---------------------------------------------------
free energy TOTEN = -11.56444001 eV
energy without entropy = -11.56444001
----------------------------------------- Iteration 3( 7) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.61215E-02 rms(broyden)= 0.61004E-02
rms(prec ) = 0.66499E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7684
2.6069 2.6069 1.5420 1.0431 1.0431
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30833330
-V(xc)+E(xc) XCENC = 1.36223497
PAW double counting = 5.57599195 -5.57051917
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60722615
---------------------------------------------------
free energy TOTEN = -11.54785170 eV
energy without entropy = -11.54785170
----------------------------------------- Iteration 3( 8) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.15037E-02 rms(broyden)= 0.14844E-02
rms(prec ) = 0.17400E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6938
3.0249 2.2470 1.6715 1.2649 1.1157 0.8388
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31822718
-V(xc)+E(xc) XCENC = 1.37470219
PAW double counting = 5.41236755 -5.40700239
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60615055
---------------------------------------------------
free energy TOTEN = -11.54431037 eV
energy without entropy = -11.54431037
----------------------------------------- Iteration 3( 9) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.63354E-03 rms(broyden)= 0.62561E-03
rms(prec ) = 0.66719E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7397
3.2703 2.5207 1.8839 1.3246 1.3246 0.9270 0.9270
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31987086
-V(xc)+E(xc) XCENC = 1.37861701
PAW double counting = 5.41972709 -5.41434351
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60728757
---------------------------------------------------
free energy TOTEN = -11.54315785 eV
energy without entropy = -11.54315785
----------------------------------------- Iteration 3( 10) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.79471E-03 rms(broyden)= 0.79326E-03
rms(prec ) = 0.84602E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7588
3.1156 2.8152 2.4001 1.5627 1.3916 1.0383 1.0383 0.7086
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32016812
-V(xc)+E(xc) XCENC = 1.37901050
PAW double counting = 5.40556845 -5.40020490
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60730371
---------------------------------------------------
free energy TOTEN = -11.54309778 eV
energy without entropy = -11.54309778
----------------------------------------- Iteration 3( 11) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.11617E-03 rms(broyden)= 0.11376E-03
rms(prec ) = 0.12861E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7123
3.3043 2.6378 2.5950 1.7003 1.3766 1.1558 1.0065 0.9290 0.7051
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31965584
-V(xc)+E(xc) XCENC = 1.37863529
PAW double counting = 5.42247490 -5.41710454
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60757624
---------------------------------------------------
free energy TOTEN = -11.54322643 eV
energy without entropy = -11.54322643
----------------------------------------- Iteration 3( 12) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.99056E-04 rms(broyden)= 0.98365E-04
rms(prec ) = 0.10198E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7343
3.8269 2.8356 2.4059 1.6834 1.6834 1.1584 1.1584 0.9594 0.9594 0.6717
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31958821
-V(xc)+E(xc) XCENC = 1.37868452
PAW double counting = 5.42436994 -5.41899787
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60768648
---------------------------------------------------
free energy TOTEN = -11.54321810 eV
energy without entropy = -11.54321810
----------------------------------------- Iteration 3( 13) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.28487E-04 rms(broyden)= 0.27866E-04
rms(prec ) = 0.33236E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7282
3.7147 2.9343 2.5216 2.1781 1.5371 1.4756 1.0722 1.0722 1.0043 0.8423
0.6583
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31959132
-V(xc)+E(xc) XCENC = 1.37869459
PAW double counting = 5.42609210 -5.42072102
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60769245
---------------------------------------------------
free energy TOTEN = -11.54321810 eV
energy without entropy = -11.54321810
----------------------------------------- Iteration 3( 14) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.16662E-04 rms(broyden)= 0.16395E-04
rms(prec ) = 0.17729E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7116
3.9170 3.0611 2.6230 2.3353 1.5824 1.5824 1.1552 1.1552 0.9325 0.9325
0.6838 0.5786
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31953332
-V(xc)+E(xc) XCENC = 1.37864180
PAW double counting = 5.42676511 -5.42139374
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60771308
---------------------------------------------------
free energy TOTEN = -11.54323323 eV
energy without entropy = -11.54323323
----------------------------------------- Iteration 3( 15) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.98226E-05 rms(broyden)= 0.97355E-05
rms(prec ) = 0.11002E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7184
4.4005 3.0474 2.6550 2.3798 1.6492 1.6081 1.3099 1.2049 1.0525 0.9327
0.8629 0.6844 0.5513
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31952960
-V(xc)+E(xc) XCENC = 1.37864213
PAW double counting = 5.42705077 -5.42167967
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60771794
---------------------------------------------------
free energy TOTEN = -11.54323430 eV
energy without entropy = -11.54323430
----------------------------------------- Iteration 3( 16) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.66565E-05 rms(broyden)= 0.66333E-05
rms(prec ) = 0.70276E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6572
4.0722 3.0560 2.6897 2.3951 2.0071 1.6136 1.3417 1.1677 1.0300 1.0070
0.9020 0.8123 0.6574 0.4492
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31953705
-V(xc)+E(xc) XCENC = 1.37864999
PAW double counting = 5.42709048 -5.42171963
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60771451
---------------------------------------------------
free energy TOTEN = -11.54323072 eV
energy without entropy = -11.54323072
----------------------------------------- Iteration 3( 17) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.31433E-05 rms(broyden)= 0.31368E-05
rms(prec ) = 0.33641E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6552
4.3693 3.1363 2.7783 2.2668 2.2668 1.6835 1.3777 1.2673 1.0411 0.9967
0.9967 0.8521 0.6627 0.6627 0.4707
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31953950
-V(xc)+E(xc) XCENC = 1.37864863
PAW double counting = 5.42694516 -5.42157435
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60771207
---------------------------------------------------
free energy TOTEN = -11.54323214 eV
energy without entropy = -11.54323214
----------------------------------------- Iteration 3( 18) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.29010E-05 rms(broyden)= 0.28984E-05
rms(prec ) = 0.30029E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6776
4.7791 3.1061 2.8239 2.4370 2.4370 1.7601 1.4078 1.4078 1.1010 1.1010
1.0237 0.9201 0.8617 0.6798 0.5789 0.4158
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31954011
-V(xc)+E(xc) XCENC = 1.37865031
PAW double counting = 5.42700577 -5.42163499
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60771296
---------------------------------------------------
free energy TOTEN = -11.54323198 eV
energy without entropy = -11.54323198
----------------------------------------- Iteration 3( 19) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.14094E-05 rms(broyden)= 0.14076E-05
rms(prec ) = 0.15281E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6050
4.3920 3.1147 2.8288 2.4413 2.4413 1.8294 1.5477 1.4433 1.1075 1.1075
0.9633 0.9633 0.8671 0.7016 0.6335 0.4884 0.4149
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31954097
-V(xc)+E(xc) XCENC = 1.37865148
PAW double counting = 5.42698608 -5.42161530
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60771412
---------------------------------------------------
free energy TOTEN = -11.54323283 eV
energy without entropy = -11.54323283
----------------------------------------- Iteration 3( 20) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.17318E-05 rms(broyden)= 0.17308E-05
rms(prec ) = 0.17757E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5481
4.3424 3.1492 2.8365 2.3816 2.3816 1.9584 1.5462 1.4692 1.1036 1.1036
0.9910 0.9910 0.8844 0.8127 0.6623 0.5745 0.4423 0.2353
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31954121
-V(xc)+E(xc) XCENC = 1.37865068
PAW double counting = 5.42695455 -5.42158378
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60771339
---------------------------------------------------
free energy TOTEN = -11.54323315 eV
energy without entropy = -11.54323315
----------------------------------------- Iteration 3( 21) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.77194E-06 rms(broyden)= 0.77109E-06
rms(prec ) = 0.79791E-06
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4948
4.4688 3.1672 2.8477 2.4610 2.2964 2.0106 1.5364 1.4694 1.0781 1.0781
0.9960 0.9960 0.9313 0.7996 0.6501 0.5275 0.5275 0.3742 0.1848
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31954119
-V(xc)+E(xc) XCENC = 1.37865056
PAW double counting = 5.42695044 -5.42157966
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60771342
---------------------------------------------------
free energy TOTEN = -11.54323327 eV
energy without entropy = -11.54323327
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 3 : -1.602 -0.173 24.097
dielectric tensor component 3 : -0.571 -0.062 9.585
--------------------------------------------------------------------------------------------------------
PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (e Angst)
-----------------------------------------------------------------------------
0.00167 0.00000 0.00000 ( 0.00015 0.00000 0.00000)
0.00000 0.00483 0.00000 ( 0.00000 0.00004 0.00000)
0.00000 0.00000 -0.01027 ( 0.00000 0.00000 0.00010)
PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (C/m^2)
-----------------------------------------------------------------------------
0.00005 0.00000 0.00000
0.00000 0.00015 0.00000
0.00000 0.00000 -0.00032
POSITION DIRECTION 3 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.51317 5.36919 5.56779 -2.06352 0.05086 -4.15205 ( 0.82155 6.00000)
2.07020 4.67217 2.03869 2.06352 -0.05086 -4.15205 ( 0.82155 6.00000)
5.65357 0.34851 1.49040 -2.06367 -0.05261 -4.15172 ( 0.82155 6.00000)
5.09654 9.69285 5.01949 2.06367 0.05261 -4.15172 ( 0.82155 6.00000)
5.65357 4.67217 1.49040 -2.06367 0.05261 -4.15172 ( 0.82155 6.00000)
5.09654 5.36919 5.01949 2.06367 -0.05261 -4.15172 ( 0.82155 6.00000)
1.51317 9.69285 5.56779 -2.06352 -0.05086 -4.15205 ( 0.82155 6.00000)
2.07020 0.34851 2.03869 2.06352 0.05086 -4.15205 ( 0.82155 6.00000)
7.11856 2.51034 3.98833 0.01972 0.00000 -2.21070 ( 0.82229 6.00000)
3.63155 7.53102 0.45924 -0.01972 0.00000 -2.21070 ( 0.82229 6.00000)
0.04818 7.53102 3.06986 0.01948 0.00000 -2.21006 ( 0.82229 6.00000)
3.53519 2.51034 6.59895 -0.01948 0.00000 -2.21006 ( 0.82229 6.00000)
0.00000 0.00000 3.52909 -0.84906 -1.11914 7.79421 ( -0.29208 12.00000)
3.58337 0.00000 0.00000 0.84906 1.11914 7.79421 ( -0.29208 12.00000)
0.00000 5.02068 3.52909 -0.84906 1.11914 7.79421 ( -0.29208 12.00000)
3.58337 5.02068 0.00000 0.84906 -1.11914 7.79421 ( -0.29208 12.00000)
0.35256 2.51034 0.08055 -0.22427 0.00000 2.72940 ( 1.67362 10.00000)
3.23081 7.53102 3.60964 0.22427 0.00000 2.72940 ( 1.67362 10.00000)
6.81418 7.53102 6.97764 -0.22405 0.00000 2.72876 ( 1.67362 10.00000)
3.93593 2.51034 3.44855 0.22405 0.00000 2.72876 ( 1.67362 10.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): -0.00000 0.00000 0.03655
--------------------------------------------------------------------------------------------------------
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.0581858600
B/A-ratio = 1.0153800314
C/A-ratio = 1.4226542824
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, 7.0581858600)
A2 = ( 7.1667409800, 0.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 10.0413583400, 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 orthorhombic supercell.
Subroutine GETGRP returns: Found 8 space group operations
(whereof 2 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry S_2 .
The point group associated with its full space group is D_2h.
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 orthorhombic supercell.
Subroutine GETGRP returns: Found 8 space group operations
(whereof 2 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry S_2 .
The point group associated with its full space group is D_2h.
Subroutine INISYM returns: Found 8 space group operations
(whereof 2 operations are pure point group operations),
and found 1 'primitive' translations
MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)
------------------------------------------------------
9.976282 0.000000 0.000000
0.000000 9.756586 0.000000
0.000000 0.000000 9.584587
------------------------------------------------------
--------------------------------------------------------------------------------------------------------
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.0581858600
B/A-ratio = 1.0153800314
C/A-ratio = 1.4226542824
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, 7.0581858600)
A2 = ( 7.1667409800, 0.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 10.0413583400, 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 orthorhombic supercell.
Subroutine GETGRP returns: Found 8 space group operations
(whereof 2 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry S_2 .
The point group associated with its full space group is D_2h.
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 orthorhombic supercell.
Subroutine GETGRP returns: Found 8 space group operations
(whereof 2 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry S_2 .
The point group associated with its full space group is D_2h.
Subroutine INISYM returns: Found 8 space group operations
(whereof 2 operations are pure point group operations),
and found 1 'primitive' translations
--------------------------------------------------------------------------------------------------------
MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)
------------------------------------------------------
9.976282 0.000000 0.000000
0.000000 9.756586 0.000000
0.000000 0.000000 9.584587
------------------------------------------------------
PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (e Angst)
XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------
x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (C/m^2)
XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------
x 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
y 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
BORN EFFECTIVE CHARGES (including local field effects) (in |e|, cummulative output)
---------------------------------------------------------------------------------
ion 1
1 -4.39222 0.04894 -2.12991
2 0.07379 -2.14573 -0.00041
3 -2.06360 0.05174 -4.15371
ion 2
1 -4.39222 0.04894 2.12991
2 0.07379 -2.14573 0.00041
3 2.06360 -0.05174 -4.15371
ion 3
1 -4.39222 -0.04894 -2.12991
2 -0.07379 -2.14573 0.00041
3 -2.06360 -0.05174 -4.15371
ion 4
1 -4.39222 -0.04894 2.12991
2 -0.07379 -2.14573 -0.00041
3 2.06360 0.05174 -4.15371
ion 5
1 -4.39222 0.04894 -2.12991
2 0.07379 -2.14573 -0.00041
3 -2.06360 0.05174 -4.15371
ion 6
1 -4.39222 0.04894 2.12991
2 0.07379 -2.14573 0.00041
3 2.06360 -0.05174 -4.15371
ion 7
1 -4.39222 -0.04894 -2.12991
2 -0.07379 -2.14573 0.00041
3 -2.06360 -0.05174 -4.15371
ion 8
1 -4.39222 -0.04894 2.12991
2 -0.07379 -2.14573 -0.00041
3 2.06360 0.05174 -4.15371
ion 9
1 -1.95389 0.00000 -0.20286
2 0.00000 -6.46186 0.00000
3 0.01960 0.00000 -2.21221
ion 10
1 -1.95389 0.00000 0.20286
2 0.00000 -6.46186 0.00000
3 -0.01960 0.00000 -2.21221
ion 11
1 -1.95389 0.00000 -0.20286
2 0.00000 -6.46186 0.00000
3 0.01960 0.00000 -2.21221
ion 12
1 -1.95389 0.00000 0.20286
2 0.00000 -6.46186 0.00000
3 -0.01960 0.00000 -2.21221
ion 13
1 8.03789 -0.03695 0.66582
2 -0.06374 8.05538 0.82963
3 -0.84906 -1.11914 7.79238
ion 14
1 8.03789 -0.03695 -0.66582
2 -0.06374 8.05538 -0.82963
3 0.84906 1.11914 7.79238
ion 15
1 8.03789 0.03695 0.66582
2 0.06374 8.05538 -0.82963
3 -0.84906 1.11914 7.79238
ion 16
1 8.03789 0.03695 -0.66582
2 0.06374 8.05538 0.82963
3 0.84906 -1.11914 7.79238
ion 17
1 2.70044 0.00000 -0.20541
2 0.00000 2.69794 0.00000
3 -0.22416 0.00000 2.72725
ion 18
1 2.70044 0.00000 0.20541
2 0.00000 2.69794 0.00000
3 0.22416 0.00000 2.72725
ion 19
1 2.70044 0.00000 -0.20541
2 0.00000 2.69794 0.00000
3 -0.22416 0.00000 2.72725
ion 20
1 2.70044 0.00000 0.20541
2 0.00000 2.69794 0.00000
3 0.22416 0.00000 2.72725
--------------------------------------------------------------------------------------------------------
volume of typ 1: 10.5 %
volume of typ 2: 10.1 %
volume of typ 3: 25.6 %
total charge
# of ion s p d tot
------------------------------------------
1 1.155 2.101 0.011 3.267
2 1.153 2.120 0.011 3.283
3 1.155 2.101 0.011 3.267
4 1.153 2.120 0.011 3.284
5 1.155 2.101 0.011 3.267
6 1.153 2.120 0.011 3.283
7 1.155 2.101 0.011 3.267
8 1.153 2.120 0.011 3.284
9 1.155 2.115 0.011 3.281
10 1.155 2.116 0.011 3.282
11 1.155 2.115 0.011 3.281
12 1.155 2.116 0.011 3.282
13 2.095 5.990 1.440 9.525
14 2.095 5.990 1.441 9.526
15 2.095 5.990 1.440 9.525
16 2.095 5.990 1.441 9.526
17 2.018 5.842 0.479 8.339
18 2.018 5.843 0.479 8.340
19 2.018 5.842 0.479 8.339
20 2.018 5.843 0.479 8.340
--------------------------------------------------
tot 30.30 72.68 7.81 110.79
total amount of memory used by VASP MPI-rank0 74511. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 39378. kBytes
fftplans : 307. kBytes
grid : 1566. kBytes
one-center: 311. kBytes
wavefun : 2949. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 423.868
User time (sec): 420.066
System time (sec): 3.802
Elapsed time (sec): 433.845
Maximum memory used (kb): 158192.
Average memory used (kb): N/A
Minor page faults: 25626
Major page faults: 62
Voluntary context switches: 140713