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 23:49:32
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 3.44
2 0.289 0.465 0.289- 16 2.56 15 2.57 20 3.18 17 3.35 18 3.46
3 0.789 0.035 0.211- 13 2.56 14 2.57 17 3.22 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 3.22 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 3.44
8 0.289 0.035 0.289- 14 2.56 13 2.57 20 3.18 17 3.35 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 17 3.17 20 3.18
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 4.05 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 4.05 19 4.09
17 0.058 0.250 0.011- 12 3.17 9 3.18 3 3.22 5 3.22 2 3.35 8 3.35 7 3.44 1 3.44
14 4.05 16 4.05
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 2 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
The point group associated with its full space group is C_1h.
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 2 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_1h.
Subroutine INISYM returns: Found 2 space group operations
(whereof 1 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
0.057566470 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 20 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 2.000000
-0.250000 0.000000 0.250000 2.000000
0.500000 0.000000 0.250000 2.000000
0.000000 0.333333 0.250000 4.000000
0.250000 0.333333 0.250000 4.000000
-0.250000 -0.333333 0.250000 4.000000
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 2.000000
-0.034883 0.000000 0.035420 2.000000
0.069767 0.000000 0.035420 2.000000
0.000000 0.033196 0.035420 4.000000
0.034883 0.033196 0.035420 4.000000
-0.034883 -0.033196 0.035420 4.000000
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
-0.250000 0.000000 0.250000 0.02083333 9 t-inv F
0.500000 0.000000 0.250000 0.02083333 10 t-inv F
0.000000 0.333333 0.250000 0.02083333 11 t-inv F
0.250000 0.333333 0.250000 0.02083333 12 t-inv F
-0.250000 -0.333333 0.250000 0.02083333 13 t-inv F
0.500000 0.333333 0.250000 0.02083333 14 t-inv F
0.000000 0.000000 0.500000 0.02083333 15 t-inv F
0.250000 0.000000 0.500000 0.02083333 16 t-inv F
0.500000 0.000000 0.500000 0.02083333 17 t-inv F
0.000000 0.333333 0.500000 0.02083333 18 t-inv F
0.250000 0.333333 0.500000 0.02083333 19 t-inv F
0.500000 0.333333 0.500000 0.02083333 20 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 -0.333333 0.250000 0.02083333 11 t-inv F
0.250000 -0.333333 0.250000 0.02083333 12 t-inv F
-0.250000 0.333333 0.250000 0.02083333 13 t-inv F
0.500000 -0.333333 0.250000 0.02083333 14 t-inv F
0.000000 -0.333333 0.500000 0.02083333 18 t-inv F
0.250000 -0.333333 0.500000 0.02083333 19 t-inv F
0.500000 -0.333333 0.500000 0.02083333 20 t-inv F
-0.250000 0.000000 0.000000 0.02083333 2 t-inv T
-0.250000 -0.333333 0.000000 0.02083333 5 t-inv T
-0.250000 0.333333 0.000000 0.02083333 5 t-inv T
0.000000 0.000000 -0.250000 0.02083333 7 t-inv T
-0.250000 0.000000 -0.250000 0.02083333 8 t-inv T
0.250000 0.000000 -0.250000 0.02083333 9 t-inv T
-0.500000 0.000000 -0.250000 0.02083333 10 t-inv T
0.000000 -0.333333 -0.250000 0.02083333 11 t-inv T
0.000000 0.333333 -0.250000 0.02083333 11 t-inv T
-0.250000 -0.333333 -0.250000 0.02083333 12 t-inv T
-0.250000 0.333333 -0.250000 0.02083333 12 t-inv T
0.250000 0.333333 -0.250000 0.02083333 13 t-inv T
0.250000 -0.333333 -0.250000 0.02083333 13 t-inv T
-0.500000 -0.333333 -0.250000 0.02083333 14 t-inv T
-0.500000 0.333333 -0.250000 0.02083333 14 t-inv T
-0.250000 0.000000 -0.500000 0.02083333 16 t-inv T
-0.250000 -0.333333 -0.500000 0.02083333 19 t-inv T
-0.250000 0.333333 -0.500000 0.02083333 19 t-inv T
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 20 k-points in BZ NKDIM = 20 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 0.042
-0.03488336 0.00000000 0.03541987 0.042
0.06976672 0.00000000 0.03541987 0.042
0.00000000 0.03319604 0.03541987 0.083
0.03488336 0.03319604 0.03541987 0.083
-0.03488336 -0.03319604 0.03541987 0.083
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 0.042
-0.25000000 0.00000000 0.25000000 0.042
0.50000000 0.00000000 0.25000000 0.042
0.00000000 0.33333333 0.25000000 0.083
0.25000000 0.33333333 0.25000000 0.083
-0.25000000 -0.33333333 0.25000000 0.083
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
0.05756647 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
0.41256398 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 : -0.2500 0.0000 0.2500 plane waves: 4804
k-point 10 : 0.5000 0.0000 0.2500 plane waves: 4780
k-point 11 : 0.0000 0.3333 0.2500 plane waves: 4804
k-point 12 : 0.2500 0.3333 0.2500 plane waves: 4798
k-point 13 : -0.2500-0.3333 0.2500 plane waves: 4798
k-point 14 : 0.5000 0.3333 0.2500 plane waves: 4788
k-point 15 : 0.0000 0.0000 0.5000 plane waves: 4806
k-point 16 : 0.2500 0.0000 0.5000 plane waves: 4798
k-point 17 : 0.5000 0.0000 0.5000 plane waves: 4804
k-point 18 : 0.0000 0.3333 0.5000 plane waves: 4814
k-point 19 : 0.2500 0.3333 0.5000 plane waves: 4790
k-point 20 : 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 79041. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 43581. kBytes
fftplans : 307. kBytes
grid : 1566. kBytes
one-center: 311. kBytes
wavefun : 3276. 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 : 5120
total energy-change (2. order) : 0.6050680E+03 (-0.5418184E+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 = -9038.41376121
-Hartree energ DENC = -2178.66168003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.37111049
PAW double counting = 8695.42488641 -8570.76087583
entropy T*S EENTRO = -0.00743098
eigenvalues EBANDS = -575.74286559
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 605.06800501 eV
energy without entropy = 605.07543600 energy(sigma->0) = 605.07172050
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7488
total energy-change (2. order) :-0.7041598E+03 (-0.6936684E+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 = -9038.41376121
-Hartree energ DENC = -2178.66168003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.37111049
PAW double counting = 8695.42488641 -8570.76087583
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1279.91013229
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.09183070 eV
energy without entropy = -99.09183070 energy(sigma->0) = -99.09183070
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10112
total energy-change (2. order) :-0.4017842E+02 (-0.4011829E+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 = -9038.41376121
-Hartree energ DENC = -2178.66168003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.37111049
PAW double counting = 8695.42488641 -8570.76087583
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1320.08855485
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.27025325 eV
energy without entropy = -139.27025325 energy(sigma->0) = -139.27025325
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7168
total energy-change (2. order) :-0.3531179E+00 (-0.3530962E+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 = -9038.41376121
-Hartree energ DENC = -2178.66168003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.37111049
PAW double counting = 8695.42488641 -8570.76087583
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1320.44167270
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.62337111 eV
energy without entropy = -139.62337111 energy(sigma->0) = -139.62337111
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8768
total energy-change (2. order) :-0.6054691E-02 (-0.6054638E-02)
number of electron 160.0000206 magnetization
augmentation part -16.1308367 magnetization
Broyden mixing:
rms(total) = 0.31149E+01 rms(broyden)= 0.31146E+01
rms(prec ) = 0.36143E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9038.41376121
-Hartree energ DENC = -2178.66168003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.37111049
PAW double counting = 8695.42488641 -8570.76087583
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1320.44772739
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.62942580 eV
energy without entropy = -139.62942580 energy(sigma->0) = -139.62942580
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6208
total energy-change (2. order) : 0.1190680E+02 (-0.3269199E+01)
number of electron 160.0000194 magnetization
augmentation part -15.2624890 magnetization
Broyden mixing:
rms(total) = 0.15966E+01 rms(broyden)= 0.15964E+01
rms(prec ) = 0.16428E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4368
1.4368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9038.41376121
-Hartree energ DENC = -2116.26298669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 447.04564828
PAW double counting = 10939.87349440 -10830.59973488
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.22390907
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.72262741 eV
energy without entropy = -127.72262741 energy(sigma->0) = -127.72262741
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8640
total energy-change (2. order) :-0.3346075E-01 (-0.2659199E+00)
number of electron 160.0000188 magnetization
augmentation part -15.3011452 magnetization
Broyden mixing:
rms(total) = 0.87434E+00 rms(broyden)= 0.87423E+00
rms(prec ) = 0.90006E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8329
1.2141 2.4517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9038.41376121
-Hartree energ DENC = -2106.46515393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 447.63936284
PAW double counting = 13433.16633344 -13326.76304637
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1363.77844469
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.75608816 eV
energy without entropy = -127.75608816 energy(sigma->0) = -127.75608816
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6080
total energy-change (2. order) :-0.6776971E-01 (-0.8389104E-01)
number of electron 160.0000188 magnetization
augmentation part -15.4888175 magnetization
Broyden mixing:
rms(total) = 0.15369E+00 rms(broyden)= 0.15364E+00
rms(prec ) = 0.20919E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4970
2.3757 1.0576 1.0576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9038.41376121
-Hartree energ DENC = -2119.10642718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.73504086
PAW double counting = 16318.07811507 -16208.34973050
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1355.62571666
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.82385788 eV
energy without entropy = -127.82385788 energy(sigma->0) = -127.82385788
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7360
total energy-change (2. order) : 0.5321464E-01 (-0.2995215E-01)
number of electron 160.0000188 magnetization
augmentation part -15.3727184 magnetization
Broyden mixing:
rms(total) = 0.48684E-01 rms(broyden)= 0.48659E-01
rms(prec ) = 0.59275E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3986
2.2634 1.3645 0.9833 0.9833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9038.41376121
-Hartree energ DENC = -2114.14350935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.75991480
PAW double counting = 16167.15000760 -16058.46331356
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1359.51860326
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.77064323 eV
energy without entropy = -127.77064323 energy(sigma->0) = -127.77064323
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6976
total energy-change (2. order) :-0.4080511E-03 (-0.1863180E-02)
number of electron 160.0000188 magnetization
augmentation part -15.4001751 magnetization
Broyden mixing:
rms(total) = 0.22155E-01 rms(broyden)= 0.22149E-01
rms(prec ) = 0.27830E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5680
2.6549 2.2733 1.0556 1.0556 0.8006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9038.41376121
-Hartree energ DENC = -2116.50095132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.83889958
PAW double counting = 16095.81291675 -15986.70267359
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1357.66410325
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.77105128 eV
energy without entropy = -127.77105128 energy(sigma->0) = -127.77105128
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7488
total energy-change (2. order) :-0.2011447E-02 (-0.2966489E-03)
number of electron 160.0000188 magnetization
augmentation part -15.3947478 magnetization
Broyden mixing:
rms(total) = 0.13264E-01 rms(broyden)= 0.13263E-01
rms(prec ) = 0.15452E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4937
2.5630 2.3168 1.2486 1.0713 0.8813 0.8813
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9038.41376121
-Hartree energ DENC = -2117.87171221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.97329601
PAW double counting = 16114.35070627 -16004.92931995
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.74089337
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.77306273 eV
energy without entropy = -127.77306273 energy(sigma->0) = -127.77306273
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7744
total energy-change (2. order) : 0.7011186E-04 (-0.6790484E-04)
number of electron 160.0000188 magnetization
augmentation part -15.3879786 magnetization
Broyden mixing:
rms(total) = 0.35640E-02 rms(broyden)= 0.35627E-02
rms(prec ) = 0.39272E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5583
2.6262 2.6262 1.4386 1.4386 0.9801 0.9801 0.8185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9038.41376121
-Hartree energ DENC = -2117.50952266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.96513803
PAW double counting = 16103.60659032 -15994.27748421
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1357.00257463
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.77299262 eV
energy without entropy = -127.77299262 energy(sigma->0) = -127.77299262
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7552
total energy-change (2. order) :-0.5157011E-04 (-0.8983808E-05)
number of electron 160.0000188 magnetization
augmentation part -15.3894084 magnetization
Broyden mixing:
rms(total) = 0.29678E-02 rms(broyden)= 0.29678E-02
rms(prec ) = 0.35890E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5382
2.8805 2.2994 1.8812 1.2586 1.2586 0.8847 0.9212 0.9212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9038.41376121
-Hartree energ DENC = -2117.62969260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.96927170
PAW double counting = 16089.75613412 -15980.42611418
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.88750376
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.77304419 eV
energy without entropy = -127.77304419 energy(sigma->0) = -127.77304419
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7552
total energy-change (2. order) : 0.2841240E-05 (-0.5813836E-05)
number of electron 160.0000188 magnetization
augmentation part -15.3878536 magnetization
Broyden mixing:
rms(total) = 0.68040E-03 rms(broyden)= 0.68010E-03
rms(prec ) = 0.82112E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5759
3.0462 2.5585 1.7909 1.4392 1.4392 1.1904 0.9045 0.9070 0.9070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9038.41376121
-Hartree energ DENC = -2117.54066840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.97078968
PAW double counting = 16096.11316009 -15986.80819586
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.95298739
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.77304135 eV
energy without entropy = -127.77304135 energy(sigma->0) = -127.77304135
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7680
total energy-change (2. order) :-0.1761455E-06 (-0.5182082E-06)
number of electron 160.0000188 magnetization
augmentation part -15.3878536 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9038.41376121
-Hartree energ DENC = -2117.57023529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.97176162
PAW double counting = 16094.83835571 -15985.53153540
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.92624870
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.77304152 eV
energy without entropy = -127.77304152 energy(sigma->0) = -127.77304152
--------------------------------------------------------------------------------------------------------
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 -86.4285 2 -86.4301 3 -86.4115 4 -86.4177 5 -86.4115
6 -86.4177 7 -86.4285 8 -86.4301 9 -86.4333 10 -86.4373
11 -86.4378 12 -86.4447 13 -80.3324 14 -80.3333 15 -80.3324
16 -80.3333 17 -34.9957 18 -35.0223 19 -35.0203 20 -35.0228
E-fermi : 3.9470 XC(G=0): -9.4169 alpha+bet :-11.1188
Fermi energy: 3.9470056577
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -45.3205 2.00000
2 -45.3203 2.00000
3 -45.3192 2.00000
4 -45.3190 2.00000
5 -23.3784 2.00000
6 -23.3746 2.00000
7 -23.3719 2.00000
8 -23.3713 2.00000
9 -23.3625 2.00000
10 -23.3623 2.00000
11 -23.3592 2.00000
12 -23.3569 2.00000
13 -23.3561 2.00000
14 -23.3552 2.00000
15 -23.3463 2.00000
16 -23.3456 2.00000
17 -22.8195 2.00000
18 -22.8139 2.00000
19 -22.8099 2.00000
20 -22.7904 2.00000
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44 -6.8868 2.00000
45 -0.0666 2.00000
46 -0.0597 2.00000
47 0.1126 2.00000
48 0.1180 2.00000
49 0.5498 2.00000
50 0.5544 2.00000
51 0.5919 2.00000
52 0.5971 2.00000
53 0.9175 2.00000
54 0.9204 2.00000
55 1.1405 2.00000
56 1.1417 2.00000
57 1.1840 2.00000
58 1.1870 2.00000
59 1.2625 2.00000
60 1.2670 2.00000
61 1.4521 2.00000
62 1.4552 2.00000
63 1.4997 2.00000
64 1.5019 2.00000
65 1.8417 2.00000
66 1.8465 2.00000
67 2.1765 2.00000
68 2.1831 2.00000
69 2.6071 2.00000
70 2.6124 2.00000
71 2.6925 2.00000
72 2.6988 2.00000
73 2.7883 2.00000
74 2.7925 2.00000
75 2.9688 2.00000
76 2.9760 2.00000
77 3.0681 2.00000
78 3.0743 2.00000
79 3.4119 2.00000
80 3.4154 2.00000
81 5.4668 0.00000
82 5.4712 0.00000
83 6.0959 0.00000
84 6.1014 0.00000
85 6.1711 0.00000
86 6.1760 0.00000
87 6.3408 0.00000
88 6.3427 0.00000
89 6.4164 0.00000
90 6.4202 0.00000
91 6.5761 0.00000
92 6.5848 0.00000
93 7.7116 0.00000
94 7.7159 0.00000
95 7.9841 0.00000
96 7.9873 0.00000
97 8.2270 0.00000
98 8.2360 0.00000
99 8.5087 0.00000
100 8.5184 0.00000
101 8.7469 0.00000
102 8.7578 0.00000
103 8.8443 0.00000
104 8.8587 0.00000
105 9.0704 0.00000
106 9.0861 0.00000
107 9.3359 0.00000
108 9.3536 0.00000
109 9.4627 0.00000
110 9.4705 0.00000
111 9.5573 0.00000
112 9.5715 0.00000
113 9.8589 0.00000
114 9.8734 0.00000
115 10.0446 0.00000
116 10.0537 0.00000
117 10.2212 0.00000
118 10.2280 0.00000
119 10.3949 0.00000
120 10.4054 0.00000
121 11.1554 0.00000
122 11.1686 0.00000
123 11.4487 0.00000
124 11.4611 0.00000
125 11.7449 0.00000
126 11.7570 0.00000
127 11.9000 0.00000
128 11.9093 0.00000
k-point 20 : 0.5000 0.3333 0.5000
band No. band energies occupation
1 -45.3204 2.00000
2 -45.3202 2.00000
3 -45.3191 2.00000
4 -45.3189 2.00000
5 -23.3735 2.00000
6 -23.3716 2.00000
7 -23.3695 2.00000
8 -23.3688 2.00000
9 -23.3686 2.00000
10 -23.3683 2.00000
11 -23.3636 2.00000
12 -23.3612 2.00000
13 -23.3499 2.00000
14 -23.3496 2.00000
15 -23.3488 2.00000
16 -23.3484 2.00000
17 -22.8147 2.00000
18 -22.8140 2.00000
19 -22.8121 2.00000
20 -22.7908 2.00000
21 -8.8780 2.00000
22 -8.8631 2.00000
23 -8.6888 2.00000
24 -8.6738 2.00000
25 -8.4236 2.00000
26 -8.4074 2.00000
27 -8.2504 2.00000
28 -8.2299 2.00000
29 -8.0502 2.00000
30 -8.0494 2.00000
31 -8.0307 2.00000
32 -8.0279 2.00000
33 -7.5783 2.00000
34 -7.5704 2.00000
35 -7.4734 2.00000
36 -7.4653 2.00000
37 -7.2636 2.00000
38 -7.2556 2.00000
39 -7.1396 2.00000
40 -7.1332 2.00000
41 -6.9146 2.00000
42 -6.9121 2.00000
43 -6.9057 2.00000
44 -6.9015 2.00000
45 -0.1472 2.00000
46 -0.1397 2.00000
47 -0.0043 2.00000
48 0.0025 2.00000
49 0.3787 2.00000
50 0.3838 2.00000
51 0.5341 2.00000
52 0.5412 2.00000
53 0.9786 2.00000
54 0.9859 2.00000
55 1.0076 2.00000
56 1.0174 2.00000
57 1.2837 2.00000
58 1.2911 2.00000
59 1.4068 2.00000
60 1.4142 2.00000
61 1.6560 2.00000
62 1.6629 2.00000
63 1.8117 2.00000
64 1.8189 2.00000
65 1.9305 2.00000
66 1.9382 2.00000
67 2.2124 2.00000
68 2.2172 2.00000
69 2.3106 2.00000
70 2.3144 2.00000
71 2.5062 2.00000
72 2.5078 2.00000
73 2.8244 2.00000
74 2.8309 2.00000
75 2.8487 2.00000
76 2.8549 2.00000
77 2.9718 2.00000
78 2.9729 2.00000
79 3.4421 2.00000
80 3.4488 2.00000
81 5.3230 0.00000
82 5.3276 0.00000
83 6.1049 0.00000
84 6.1102 0.00000
85 6.1221 0.00000
86 6.1295 0.00000
87 6.2588 0.00000
88 6.2632 0.00000
89 6.6700 0.00000
90 6.6751 0.00000
91 6.7486 0.00000
92 6.7573 0.00000
93 7.5922 0.00000
94 7.5962 0.00000
95 7.7873 0.00000
96 7.7900 0.00000
97 8.4447 0.00000
98 8.4500 0.00000
99 8.5784 0.00000
100 8.5912 0.00000
101 8.7943 0.00000
102 8.8006 0.00000
103 8.9996 0.00000
104 9.0222 0.00000
105 9.1593 0.00000
106 9.1858 0.00000
107 9.3032 0.00000
108 9.3163 0.00000
109 9.3376 0.00000
110 9.3557 0.00000
111 9.8123 0.00000
112 9.8208 0.00000
113 10.0140 0.00000
114 10.0252 0.00000
115 10.1331 0.00000
116 10.1553 0.00000
117 10.3753 0.00000
118 10.3996 0.00000
119 10.4655 0.00000
120 10.4758 0.00000
121 11.4066 0.00000
122 11.4133 0.00000
123 11.4639 0.00000
124 11.4702 0.00000
125 11.4771 0.00000
126 11.4851 0.00000
127 11.7756 0.00000
128 11.7872 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
39.532 45.399 -0.002 -0.002 0.002 -0.002 -0.002 0.002
45.399 52.141 -0.002 -0.002 0.002 -0.003 -0.003 0.003
-0.002 -0.002 8.263 -0.000 -0.000 11.201 -0.001 -0.000
-0.002 -0.002 -0.000 8.266 0.004 -0.001 11.206 0.005
0.002 0.002 -0.000 0.004 8.267 -0.000 0.005 11.206
-0.002 -0.003 11.201 -0.001 -0.000 15.202 -0.001 -0.000
-0.002 -0.003 -0.001 11.206 0.005 -0.001 15.209 0.006
0.002 0.003 -0.000 0.005 11.206 -0.000 0.006 15.209
total augmentation occupancy for first ion, spin component: 1
9.169 -4.934 -0.161 -0.244 0.133 0.059 0.098 -0.048
-4.934 3.034 0.143 0.212 -0.119 -0.048 -0.078 0.040
-0.161 0.143 3.797 -0.004 -0.030 -1.056 0.011 0.013
-0.244 0.212 -0.004 4.341 0.552 0.011 -1.355 -0.303
0.133 -0.119 -0.030 0.552 4.357 0.013 -0.303 -1.364
0.059 -0.048 -1.056 0.011 0.013 0.316 -0.005 -0.006
0.098 -0.078 0.011 -1.355 -0.303 -0.005 0.451 0.137
-0.048 0.040 0.013 -0.303 -1.364 -0.006 0.137 0.455
------------------------ 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 -3048.73983 -2951.40046 -3038.29903 0.00000 -0.00000 1.41440
Hartree 687.49397 740.76198 689.31166 -0.00000 -0.00000 0.50806
E(xc) -591.87117 -591.71240 -591.84166 -0.00000 0.00000 0.00894
Local -513.70097 -664.47965 -525.60838 0.00000 0.00000 -2.05924
n-local 708.27316 709.74643 709.47803 -0.12922 -0.05230 -0.00973
augment -226.20013 -226.22707 -226.49070 -0.00000 -0.00000 0.00028
Kinetic 2417.83221 2416.16393 2415.77944 0.09326 -0.05349 0.17743
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.6496180 -1.8841130 -2.4075102 0.0000000 0.0000000 0.0401473
in kB -5.2033939 -5.9430622 -7.5940150 0.0000000 0.0000000 0.1266368
external PRESSURE = -6.2468237 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
-----------------------------------------------------------------------------------------------
0.128E+02 -.135E+02 -.184E+02 -.130E+02 0.138E+02 0.185E+02 0.265E+00 -.262E+00 -.107E+00 0.134E-03 -.260E-03 -.151E-03
-.125E+02 0.115E+02 -.198E+02 0.127E+02 -.117E+02 0.199E+02 -.234E+00 0.253E+00 -.104E+00 -.143E-03 0.218E-03 -.156E-03
-.130E+02 -.143E+02 0.199E+02 0.133E+02 0.145E+02 -.200E+02 -.210E+00 -.205E+00 0.786E-01 -.131E-03 -.220E-03 0.143E-03
0.119E+02 0.122E+02 0.186E+02 -.121E+02 -.124E+02 -.187E+02 0.246E+00 0.241E+00 0.105E+00 0.138E-03 0.263E-03 0.156E-03
-.130E+02 0.143E+02 0.199E+02 0.133E+02 -.145E+02 -.200E+02 -.210E+00 0.205E+00 0.786E-01 -.131E-03 0.220E-03 0.143E-03
0.119E+02 -.122E+02 0.186E+02 -.121E+02 0.124E+02 -.187E+02 0.246E+00 -.241E+00 0.105E+00 0.138E-03 -.263E-03 0.156E-03
0.128E+02 0.135E+02 -.184E+02 -.130E+02 -.138E+02 0.185E+02 0.265E+00 0.262E+00 -.107E+00 0.134E-03 0.260E-03 -.151E-03
-.125E+02 -.115E+02 -.198E+02 0.127E+02 0.117E+02 0.199E+02 -.234E+00 -.253E+00 -.104E+00 -.143E-03 -.218E-03 -.156E-03
-.110E+02 0.314E-12 -.304E+02 0.110E+02 -.126E-13 0.306E+02 -.248E-01 0.000E+00 -.227E+00 0.607E-04 -.957E-13 -.871E-04
0.122E+02 -.300E-12 -.300E+02 -.123E+02 0.212E-14 0.303E+02 0.431E-01 0.000E+00 -.254E+00 -.695E-04 0.577E-13 -.114E-03
0.128E+02 0.198E-12 0.300E+02 -.128E+02 0.611E-14 -.303E+02 0.688E-01 0.000E+00 0.256E+00 -.187E-04 0.529E-13 0.123E-03
-.174E+02 0.893E-12 0.305E+02 0.174E+02 -.264E-14 -.307E+02 -.693E-03 0.000E+00 0.232E+00 0.290E-04 -.106E-12 0.112E-03
0.122E+01 -.274E+00 0.884E-02 -.127E+01 0.293E+00 -.276E-01 0.153E-01 -.373E-02 0.538E-02 0.742E-04 0.175E-04 0.303E-04
-.290E+01 0.859E+00 0.344E-01 0.296E+01 -.895E+00 -.275E-01 -.109E-01 0.594E-02 -.213E-02 -.803E-04 0.789E-04 -.155E-04
0.122E+01 0.274E+00 0.884E-02 -.127E+01 -.293E+00 -.276E-01 0.153E-01 0.373E-02 0.538E-02 0.742E-04 -.175E-04 0.303E-04
-.290E+01 -.859E+00 0.344E-01 0.296E+01 0.895E+00 -.275E-01 -.109E-01 -.594E-02 -.213E-02 -.803E-04 -.789E-04 -.155E-04
0.419E+02 -.933E-14 0.122E+02 -.415E+02 0.274E-13 -.121E+02 -.602E+00 0.000E+00 -.346E-01 -.920E-05 -.118E-12 -.198E-03
-.318E+02 0.206E-12 0.130E+02 0.314E+02 0.346E-14 -.129E+02 0.366E+00 0.000E+00 -.839E-01 0.820E-05 0.128E-12 -.159E-03
-.311E+02 0.125E-11 -.130E+02 0.307E+02 0.157E-13 0.129E+02 0.389E+00 0.000E+00 0.762E-01 0.850E-04 0.108E-12 0.145E-03
0.295E+02 0.122E-11 -.130E+02 -.291E+02 -.324E-13 0.129E+02 -.396E+00 0.000E+00 0.902E-01 -.929E-04 -.136E-12 0.193E-03
-----------------------------------------------------------------------------------------------
0.146E-01 0.845E-11 -.598E-02 -.178E-13 0.427E-13 0.142E-13 -.156E-01 0.000E+00 0.599E-02 -.234E-04 0.131E-12 0.268E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.51317 5.36919 5.56779 0.028249 -0.037681 -0.009798
2.07020 4.67217 2.03869 -0.002527 0.041556 -0.013409
5.65357 0.34851 1.49040 0.003825 -0.008226 -0.002703
5.09654 9.69285 5.01949 0.013766 0.032609 0.016050
5.65357 4.67217 1.49040 0.003825 0.008226 -0.002703
5.09654 5.36919 5.01949 0.013766 -0.032609 0.016050
1.51317 9.69285 5.56779 0.028249 0.037681 -0.009798
2.07020 0.34851 2.03869 -0.002527 -0.041556 -0.013409
7.11856 2.51034 3.98833 0.017086 0.000000 0.000559
3.63155 7.53102 0.45924 -0.014823 0.000000 -0.012293
0.04818 7.53102 3.06986 -0.002272 0.000000 0.014305
3.53519 2.51034 6.59895 0.058112 0.000000 -0.000987
0.00000 0.00000 3.52909 -0.035464 0.014549 -0.013372
3.58337 0.00000 0.00000 0.055039 -0.029892 0.004720
0.00000 5.02068 3.52909 -0.035464 -0.014549 -0.013372
3.58337 5.02068 0.00000 0.055039 0.029892 0.004720
0.41256 2.51034 0.08055 -0.189761 0.000000 0.018922
3.23081 7.53102 3.60964 -0.008444 0.000000 -0.014667
6.81418 7.53102 6.97764 -0.024535 0.000000 0.018721
3.93593 2.51034 3.44855 0.038863 0.000000 0.012466
-----------------------------------------------------------------------------------
total drift: -0.001051 0.000000 0.000037
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -127.7730415243 eV
energy without entropy= -127.7730415243 energy(sigma->0) = -127.77304152
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response reoptimize wavefunctions
Linear response G [H, r] |phi>, progress :
Direction: 1
----------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
free energy TOTEN = -650.02562475 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
free energy TOTEN = -598.51950638 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
free energy TOTEN = -606.22313347 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.63774083 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.93630690 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.94392993 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.99225725 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.98277472 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.97803609 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.97961743 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.97772305 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.97938876 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.97913064 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.97944041 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.97915076 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.97935208 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.97905399 eV
---------------------------------------------------
------------------------ aborting loop because EDIFF is reached ----------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response G [H, r] |phi>, progress :
Direction: 2
----------------------------------------- Iteration 2( 1) ---------------------------------------
--------------------------------------------
free energy TOTEN = -642.07715827 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
--------------------------------------------
free energy TOTEN = -597.43377922 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
--------------------------------------------
free energy TOTEN = -605.25908622 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
--------------------------------------------
free energy TOTEN = -606.65282854 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
--------------------------------------------
free energy TOTEN = -606.92706986 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
--------------------------------------------
free energy TOTEN = -606.96652117 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
--------------------------------------------
free energy TOTEN = -606.97320095 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
--------------------------------------------
free energy TOTEN = -606.97544581 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 9) ---------------------------------------
--------------------------------------------
free energy TOTEN = -606.97585189 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 10) ---------------------------------------
--------------------------------------------
free energy TOTEN = -606.97534561 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 11) ---------------------------------------
--------------------------------------------
free energy TOTEN = -606.97594620 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 12) ---------------------------------------
--------------------------------------------
free energy TOTEN = -606.97546832 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 13) ---------------------------------------
--------------------------------------------
free energy TOTEN = -606.97595316 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 14) ---------------------------------------
--------------------------------------------
free energy TOTEN = -606.97542011 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 15) ---------------------------------------
--------------------------------------------
free energy TOTEN = -606.97602901 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 16) ---------------------------------------
--------------------------------------------
free energy TOTEN = -606.97534109 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 17) ---------------------------------------
--------------------------------------------
free energy TOTEN = -606.97608949 eV
---------------------------------------------------
------------------------ aborting loop because EDIFF is reached ----------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response G [H, r] |phi>, progress :
Direction: 3
----------------------------------------- Iteration 3( 1) ---------------------------------------
--------------------------------------------
free energy TOTEN = -649.80363836 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------
--------------------------------------------
free energy TOTEN = -597.34497306 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 3) ---------------------------------------
--------------------------------------------
free energy TOTEN = -605.00796582 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 4) ---------------------------------------
--------------------------------------------
free energy TOTEN = -606.26484907 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 5) ---------------------------------------
--------------------------------------------
free energy TOTEN = -606.54711384 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 6) ---------------------------------------
--------------------------------------------
free energy TOTEN = -606.57535471 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 7) ---------------------------------------
--------------------------------------------
free energy TOTEN = -606.58749085 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 8) ---------------------------------------
--------------------------------------------
free energy TOTEN = -606.61744246 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 9) ---------------------------------------
--------------------------------------------
free energy TOTEN = -606.61837016 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 10) ---------------------------------------
--------------------------------------------
free energy TOTEN = -606.61952423 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 11) ---------------------------------------
--------------------------------------------
free energy TOTEN = -606.61920091 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 12) ---------------------------------------
--------------------------------------------
free energy TOTEN = -606.61968542 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 13) ---------------------------------------
--------------------------------------------
free energy TOTEN = -606.61983759 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 14) ---------------------------------------
--------------------------------------------
free energy TOTEN = -606.61995792 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 15) ---------------------------------------
--------------------------------------------
free energy TOTEN = -606.62001816 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 16) ---------------------------------------
--------------------------------------------
free energy TOTEN = -606.61957636 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 17) ---------------------------------------
--------------------------------------------
free energy TOTEN = -606.62017701 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 2 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
The point group associated with its full space group is C_1h.
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 2 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_1h.
Subroutine INISYM returns: Found 2 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 = -11.85015679
---------------------------------------------------
free energy TOTEN = -11.85015679 eV
energy without entropy = -11.85015679
----------------------------------------- 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 = -13.43736866
---------------------------------------------------
free energy TOTEN = -13.43736866 eV
energy without entropy = -13.43736866
----------------------------------------- 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 = -13.49335192
---------------------------------------------------
free energy TOTEN = -13.49335192 eV
energy without entropy = -13.49335192
----------------------------------------- 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 = -13.50063479
---------------------------------------------------
free energy TOTEN = -13.50063479 eV
energy without entropy = -13.50063479
----------------------------------------- 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 = -13.50173398
---------------------------------------------------
free energy TOTEN = -13.50173398 eV
energy without entropy = -13.50173398
----------------------------------------- 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 = -13.50189409
---------------------------------------------------
free energy TOTEN = -13.50189409 eV
energy without entropy = -13.50189409
----------------------------------------- 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 = -13.50192265
---------------------------------------------------
free energy TOTEN = -13.50192265 eV
energy without entropy = -13.50192265
----------------------------------------- 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 = -13.50192847
---------------------------------------------------
free energy TOTEN = -13.50192847 eV
energy without entropy = -13.50192847
----------------------------------------- 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 = -13.50193020
---------------------------------------------------
free energy TOTEN = -13.50193020 eV
energy without entropy = -13.50193020
----------------------------------------- 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 = -13.50193061
---------------------------------------------------
free energy TOTEN = -13.50193061 eV
energy without entropy = -13.50193061
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 1 : 27.004 -0.121 0.059
dielectric tensor component 1 : 10.620 -0.043 0.021
--------------------------------------------------------------------------------------------------------
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 2 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
The point group associated with its full space group is C_1h.
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 1 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 .
Subroutine INISYM returns: Found 1 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 = -11.83166874
---------------------------------------------------
free energy TOTEN = -11.83166874 eV
energy without entropy = -11.83166874
----------------------------------------- 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 = -13.13876995
---------------------------------------------------
free energy TOTEN = -13.13876995 eV
energy without entropy = -13.13876995
----------------------------------------- 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 = -13.18561061
---------------------------------------------------
free energy TOTEN = -13.18561061 eV
energy without entropy = -13.18561061
----------------------------------------- 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 = -13.19218948
---------------------------------------------------
free energy TOTEN = -13.19218948 eV
energy without entropy = -13.19218948
----------------------------------------- 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 = -13.19310515
---------------------------------------------------
free energy TOTEN = -13.19310515 eV
energy without entropy = -13.19310515
----------------------------------------- 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 = -13.19326235
---------------------------------------------------
free energy TOTEN = -13.19326235 eV
energy without entropy = -13.19326235
----------------------------------------- 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 = -13.19329403
---------------------------------------------------
free energy TOTEN = -13.19329403 eV
energy without entropy = -13.19329403
----------------------------------------- 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 = -13.19330137
---------------------------------------------------
free energy TOTEN = -13.19330137 eV
energy without entropy = -13.19330137
----------------------------------------- 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 = -13.19330350
---------------------------------------------------
free energy TOTEN = -13.19330350 eV
energy without entropy = -13.19330350
----------------------------------------- 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 = -13.19330411
---------------------------------------------------
free energy TOTEN = -13.19330411 eV
energy without entropy = -13.19330411
----------------------------------------- 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 = -13.19330430
---------------------------------------------------
free energy TOTEN = -13.19330430 eV
energy without entropy = -13.19330430
----------------------------------------- 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 = -13.19330436
---------------------------------------------------
free energy TOTEN = -13.19330436 eV
energy without entropy = -13.19330436
----------------------------------------- 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 = -13.19330439
---------------------------------------------------
free energy TOTEN = -13.19330439 eV
energy without entropy = -13.19330439
----------------------------------------- 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 = -13.19330439
---------------------------------------------------
free energy TOTEN = -13.19330439 eV
energy without entropy = -13.19330439
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 2 : -0.121 26.387 -0.110
dielectric tensor component 2 : -0.043 10.400 -0.039
--------------------------------------------------------------------------------------------------------
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 2 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
The point group associated with its full space group is C_1h.
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 2 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_1h.
Subroutine INISYM returns: Found 2 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 = -11.45648474
---------------------------------------------------
free energy TOTEN = -11.45648474 eV
energy without entropy = -11.45648474
----------------------------------------- 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 = -13.00192802
---------------------------------------------------
free energy TOTEN = -13.00192802 eV
energy without entropy = -13.00192802
----------------------------------------- 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 = -13.05444768
---------------------------------------------------
free energy TOTEN = -13.05444768 eV
energy without entropy = -13.05444768
----------------------------------------- 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 = -13.06109157
---------------------------------------------------
free energy TOTEN = -13.06109157 eV
energy without entropy = -13.06109157
----------------------------------------- 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 = -13.06208416
---------------------------------------------------
free energy TOTEN = -13.06208416 eV
energy without entropy = -13.06208416
----------------------------------------- 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 = -13.06223676
---------------------------------------------------
free energy TOTEN = -13.06223676 eV
energy without entropy = -13.06223676
----------------------------------------- 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 = -13.06226502
---------------------------------------------------
free energy TOTEN = -13.06226502 eV
energy without entropy = -13.06226502
----------------------------------------- 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 = -13.06227165
---------------------------------------------------
free energy TOTEN = -13.06227165 eV
energy without entropy = -13.06227165
----------------------------------------- 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 = -13.06227343
---------------------------------------------------
free energy TOTEN = -13.06227343 eV
energy without entropy = -13.06227343
----------------------------------------- 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 = -13.06227390
---------------------------------------------------
free energy TOTEN = -13.06227390 eV
energy without entropy = -13.06227390
----------------------------------------- Iteration 3( 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 = -13.06227403
---------------------------------------------------
free energy TOTEN = -13.06227403 eV
energy without entropy = -13.06227403
----------------------------------------- Iteration 3( 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 = -13.06227408
---------------------------------------------------
free energy TOTEN = -13.06227408 eV
energy without entropy = -13.06227408
----------------------------------------- Iteration 3( 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 = -13.06227409
---------------------------------------------------
free energy TOTEN = -13.06227409 eV
energy without entropy = -13.06227409
----------------------------------------- Iteration 3( 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 = -13.06227409
---------------------------------------------------
free energy TOTEN = -13.06227409 eV
energy without entropy = -13.06227409
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 3 : 0.059 -0.110 26.125
dielectric tensor component 3 : 0.021 -0.039 10.307
--------------------------------------------------------------------------------------------------------
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 2 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
The point group associated with its full space group is C_1h.
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 2 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_1h.
Subroutine INISYM returns: Found 2 space group operations
(whereof 1 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)
------------------------------------------------------
10.620196 0.000000 0.021143
0.000000 10.400303 0.000000
0.021157 0.000000 10.306947
------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
The point group associated with its full space group is C_1h.
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 2 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_1h.
Subroutine INISYM returns: Found 2 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 = -11.85015679
---------------------------------------------------
free energy TOTEN = -11.85015679 eV
energy without entropy = -11.85015679
----------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.60311E+00 rms(broyden)= 0.60280E+00
rms(prec ) = 0.79023E+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 = -13.43736866
---------------------------------------------------
free energy TOTEN = -13.43736866 eV
energy without entropy = -13.43736866
----------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.30137E+00 rms(broyden)= 0.30134E+00
rms(prec ) = 0.37804E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7787
1.7787
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.34576162
-V(xc)+E(xc) XCENC = 0.24847744
PAW double counting = 1.41908013 -1.41959820
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.47340833
---------------------------------------------------
free energy TOTEN = -12.57121057 eV
energy without entropy = -12.57121057
----------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.10353E+00 rms(broyden)= 0.10347E+00
rms(prec ) = 0.12193E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0081
1.5895 2.4268
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.07634585
-V(xc)+E(xc) XCENC = 0.91821458
PAW double counting = 4.65367189 -4.65140920
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.06419794
---------------------------------------------------
free energy TOTEN = -12.22006653 eV
energy without entropy = -12.22006653
----------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.23088E-01 rms(broyden)= 0.23043E-01
rms(prec ) = 0.27757E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6546
0.9862 2.2560 1.7218
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.23558628
-V(xc)+E(xc) XCENC = 1.28504257
PAW double counting = 5.75042664 -5.74477747
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.16748869
---------------------------------------------------
free energy TOTEN = -12.11238323 eV
energy without entropy = -12.11238323
----------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.13174E-01 rms(broyden)= 0.13129E-01
rms(prec ) = 0.15044E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7234
2.6411 0.9746 1.8356 1.4423
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.27096624
-V(xc)+E(xc) XCENC = 1.33839126
PAW double counting = 5.61289746 -5.60721639
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.17104655
---------------------------------------------------
free energy TOTEN = -12.09794045 eV
energy without entropy = -12.09794045
----------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.59583E-02 rms(broyden)= 0.59332E-02
rms(prec ) = 0.63376E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7249
2.7416 2.3564 1.4821 1.2024 0.8420
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.29837746
-V(xc)+E(xc) XCENC = 1.39166006
PAW double counting = 5.49810959 -5.49232826
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.18128674
---------------------------------------------------
free energy TOTEN = -12.08222281 eV
energy without entropy = -12.08222281
----------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.16268E-02 rms(broyden)= 0.16035E-02
rms(prec ) = 0.18020E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7113
2.9188 2.4617 1.5393 1.5393 1.0077 0.8013
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30325705
-V(xc)+E(xc) XCENC = 1.40254596
PAW double counting = 5.38442744 -5.37873832
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.18440440
---------------------------------------------------
free energy TOTEN = -12.07942637 eV
energy without entropy = -12.07942637
----------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.51942E-03 rms(broyden)= 0.50531E-03
rms(prec ) = 0.58630E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6252
3.0756 2.4752 1.7376 1.4518 1.0768 0.8284 0.7309
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30552032
-V(xc)+E(xc) XCENC = 1.40626792
PAW double counting = 5.35777453 -5.35212733
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.18477361
---------------------------------------------------
free energy TOTEN = -12.07837882 eV
energy without entropy = -12.07837882
----------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.38648E-03 rms(broyden)= 0.38324E-03
rms(prec ) = 0.40455E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6564
3.1222 2.4690 2.1184 1.4061 1.4061 1.0128 1.0128 0.7035
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30601133
-V(xc)+E(xc) XCENC = 1.40718016
PAW double counting = 5.35600721 -5.35036475
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.18491208
---------------------------------------------------
free energy TOTEN = -12.07810079 eV
energy without entropy = -12.07810079
----------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.15531E-03 rms(broyden)= 0.15411E-03
rms(prec ) = 0.18190E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6623
3.2261 2.6407 2.4567 1.5867 1.4762 1.1121 1.0068 0.8107 0.6447
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30599948
-V(xc)+E(xc) XCENC = 1.40720860
PAW double counting = 5.36164585 -5.35600636
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.18494328
---------------------------------------------------
free energy TOTEN = -12.07809466 eV
energy without entropy = -12.07809466
----------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.33428E-04 rms(broyden)= 0.32447E-04
rms(prec ) = 0.37008E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6146
3.1760 2.5824 2.5824 1.6661 1.4029 1.3175 1.0123 0.9076 0.8337 0.6652
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30587402
-V(xc)+E(xc) XCENC = 1.40716612
PAW double counting = 5.36384824 -5.35820945
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.18505418
---------------------------------------------------
free energy TOTEN = -12.07812330 eV
energy without entropy = -12.07812330
----------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.30985E-04 rms(broyden)= 0.30798E-04
rms(prec ) = 0.34912E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5690
3.2797 2.7218 2.4075 1.7103 1.4971 1.3534 1.0921 0.9299 0.9299 0.7349
0.6021
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30584101
-V(xc)+E(xc) XCENC = 1.40712778
PAW double counting = 5.36460410 -5.35896477
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.18506645
---------------------------------------------------
free energy TOTEN = -12.07814035 eV
energy without entropy = -12.07814035
----------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.11439E-04 rms(broyden)= 0.11333E-04
rms(prec ) = 0.12442E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6165
3.5459 2.8335 2.5135 2.1248 1.6316 1.4395 1.1550 1.0076 1.0076 0.8542
0.6940 0.5906
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30583791
-V(xc)+E(xc) XCENC = 1.40713360
PAW double counting = 5.36445233 -5.35881338
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.18506737
---------------------------------------------------
free energy TOTEN = -12.07813272 eV
energy without entropy = -12.07813272
----------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.86668E-05 rms(broyden)= 0.86305E-05
rms(prec ) = 0.92963E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6196
3.4582 3.0249 2.6777 2.3229 1.7191 1.4827 1.2813 1.1638 0.9622 0.9622
0.7801 0.6669 0.5528
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30583324
-V(xc)+E(xc) XCENC = 1.40713264
PAW double counting = 5.36471420 -5.35907525
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.18507809
---------------------------------------------------
free energy TOTEN = -12.07813972 eV
energy without entropy = -12.07813972
----------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.22571E-05 rms(broyden)= 0.22046E-05
rms(prec ) = 0.24040E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5635
3.4898 2.9625 2.6369 2.3480 1.6921 1.5672 1.3454 1.2250 0.9829 0.9829
0.8063 0.6893 0.6231 0.5374
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30583024
-V(xc)+E(xc) XCENC = 1.40712481
PAW double counting = 5.36466063 -5.35902176
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.18506809
---------------------------------------------------
free energy TOTEN = -12.07813464 eV
energy without entropy = -12.07813464
----------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.29621E-05 rms(broyden)= 0.29457E-05
rms(prec ) = 0.31761E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5192
3.6413 2.9462 2.5932 2.4143 1.6660 1.6660 1.3789 1.2712 0.9960 0.9960
0.8086 0.7182 0.7182 0.5951 0.3795
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30583068
-V(xc)+E(xc) XCENC = 1.40712577
PAW double counting = 5.36464494 -5.35900612
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.18507961
---------------------------------------------------
free energy TOTEN = -12.07814570 eV
energy without entropy = -12.07814570
----------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.15905E-05 rms(broyden)= 0.15730E-05
rms(prec ) = 0.17065E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4514
3.6973 2.9657 2.5781 2.4075 1.7071 1.7071 1.3886 1.2596 0.9962 0.9962
0.7998 0.7068 0.7068 0.6270 0.4589 0.2205
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30583085
-V(xc)+E(xc) XCENC = 1.40712665
PAW double counting = 5.36464042 -5.35900163
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.18506991
---------------------------------------------------
free energy TOTEN = -12.07813532 eV
energy without entropy = -12.07813532
----------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.18209E-05 rms(broyden)= 0.18196E-05
rms(prec ) = 0.19463E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4056
3.7079 2.9728 2.5429 2.4250 1.8387 1.6703 1.3981 1.2360 1.0013 1.0013
0.8299 0.7056 0.6807 0.5588 0.5725 0.5725 0.1812
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30583085
-V(xc)+E(xc) XCENC = 1.40712676
PAW double counting = 5.36464272 -5.35900394
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.18508093
---------------------------------------------------
free energy TOTEN = -12.07814624 eV
energy without entropy = -12.07814624
----------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.11122E-05 rms(broyden)= 0.11067E-05
rms(prec ) = 0.12134E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3721
3.7202 2.9919 2.6031 2.4052 1.9163 1.6609 1.4129 1.2193 1.0016 1.0016
0.6445 0.6445 0.8157 0.7167 0.7167 0.6095 0.4538 0.1635
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30583090
-V(xc)+E(xc) XCENC = 1.40712673
PAW double counting = 5.36464080 -5.35900203
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.18507495
---------------------------------------------------
free energy TOTEN = -12.07814034 eV
energy without entropy = -12.07814034
----------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.14527E-05 rms(broyden)= 0.14474E-05
rms(prec ) = 0.15484E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3271
3.7145 3.0045 2.6339 2.3632 1.9198 1.6546 1.4122 1.2019 0.7277 0.7277
0.9901 0.9901 0.7804 0.7373 0.7373 0.6201 0.4210 0.4210 0.1573
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30583092
-V(xc)+E(xc) XCENC = 1.40712666
PAW double counting = 5.36464149 -5.35900272
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.18507863
---------------------------------------------------
free energy TOTEN = -12.07814413 eV
energy without entropy = -12.07814413
----------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.11512E-05 rms(broyden)= 0.11461E-05
rms(prec ) = 0.12088E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2669
3.7124 3.0056 2.6314 2.3688 1.9302 1.6399 1.4136 1.1931 0.9962 0.9962
0.7304 0.7304 0.7952 0.7107 0.7107 0.6064 0.4281 0.4281 0.1740 0.1370
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30583088
-V(xc)+E(xc) XCENC = 1.40712663
PAW double counting = 5.36464220 -5.35900341
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.18507348
---------------------------------------------------
free energy TOTEN = -12.07813895 eV
energy without entropy = -12.07813895
----------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.15353E-05 rms(broyden)= 0.15323E-05
rms(prec ) = 0.16105E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2314
3.7329 3.0147 2.6345 2.3728 1.9929 1.6292 1.4135 0.7656 0.7656 1.1868
0.9952 0.9952 0.7964 0.7294 0.7294 0.6151 0.4727 0.3606 0.3606 0.1763
0.1188
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30583090
-V(xc)+E(xc) XCENC = 1.40712662
PAW double counting = 5.36464171 -5.35900294
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.18508067
---------------------------------------------------
free energy TOTEN = -12.07814618 eV
energy without entropy = -12.07814618
----------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.11788E-05 rms(broyden)= 0.11762E-05
rms(prec ) = 0.12303E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1956
3.7552 3.0091 2.6254 2.3650 2.0181 1.6641 1.4133 1.2039 1.0001 1.0001
0.7624 0.7624 0.7903 0.7500 0.7500 0.6127 0.4420 0.4420 0.3444 0.3444
0.0885 0.1606
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30583094
-V(xc)+E(xc) XCENC = 1.40712666
PAW double counting = 5.36464134 -5.35900256
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.18507294
---------------------------------------------------
free energy TOTEN = -12.07813844 eV
energy without entropy = -12.07813844
----------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.16330E-05 rms(broyden)= 0.16316E-05
rms(prec ) = 0.16979E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1473
3.7556 3.0087 2.6251 2.3682 2.0150 1.6634 1.4121 1.2046 0.9997 0.9997
0.7729 0.7729 0.7875 0.7507 0.7507 0.6061 0.4420 0.4420 0.3557 0.3557
0.0473 0.1611 0.0920
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30583089
-V(xc)+E(xc) XCENC = 1.40712670
PAW double counting = 5.36464115 -5.35900240
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.18508279
---------------------------------------------------
free energy TOTEN = -12.07814823 eV
energy without entropy = -12.07814823
----------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.13302E-05 rms(broyden)= 0.13268E-05
rms(prec ) = 0.13863E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1147
3.7352 3.0088 2.6456 2.3475 2.0084 1.6645 1.4133 1.2076 0.9922 0.9922
0.7712 0.7712 0.7742 0.7519 0.7519 0.6099 0.2615 0.4677 0.4677 0.4052
0.4052 0.0404 0.0974 0.1629
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30583089
-V(xc)+E(xc) XCENC = 1.40712670
PAW double counting = 5.36464096 -5.35900219
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.18506936
---------------------------------------------------
free energy TOTEN = -12.07813478 eV
energy without entropy = -12.07813478
----------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.17922E-05 rms(broyden)= 0.17892E-05
rms(prec ) = 0.18816E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0993
3.7378 3.0217 2.6438 2.3371 2.0440 1.7073 1.4022 1.2343 0.9957 0.9957
0.8566 0.8566 0.7784 0.7370 0.7370 0.3951 0.3951 0.5740 0.4974 0.4974
0.3652 0.3652 0.0432 0.1007 0.1644
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30583090
-V(xc)+E(xc) XCENC = 1.40712668
PAW double counting = 5.36464169 -5.35900292
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.18508026
---------------------------------------------------
free energy TOTEN = -12.07814571 eV
energy without entropy = -12.07814571
----------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.15016E-05 rms(broyden)= 0.15003E-05
rms(prec ) = 0.15750E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0613
3.7348 3.0244 2.6539 2.3243 2.0482 1.7096 1.4013 1.2358 0.8391 0.8391
0.9882 0.9882 0.7624 0.7624 0.7441 0.5800 0.4989 0.4989 0.3869 0.3869
0.3659 0.3659 0.1471 0.0432 0.1008 0.1645
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30583077
-V(xc)+E(xc) XCENC = 1.40712658
PAW double counting = 5.36464017 -5.35900142
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.18507773
---------------------------------------------------
free energy TOTEN = -12.07814316 eV
energy without entropy = -12.07814316
----------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.18172E-05 rms(broyden)= 0.18163E-05
rms(prec ) = 0.18992E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0330
3.7427 3.0238 2.6511 2.3434 2.0465 1.7157 1.4003 1.2421 0.9902 0.9902
0.8556 0.8556 0.7707 0.7707 0.7496 0.4374 0.4374 0.5882 0.4970 0.4970
0.3782 0.3782 0.1071 0.0433 0.1058 0.1082 0.1639
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30583077
-V(xc)+E(xc) XCENC = 1.40712659
PAW double counting = 5.36464052 -5.35900176
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.18508095
---------------------------------------------------
free energy TOTEN = -12.07814638 eV
energy without entropy = -12.07814638
----------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.18449E-05 rms(broyden)= 0.18442E-05
rms(prec ) = 0.19300E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0046
3.7122 3.0189 2.6428 2.3505 2.0371 1.7019 1.3993 1.2357 0.9949 0.9949
0.9101 0.9101 0.7927 0.7594 0.7156 0.4723 0.4723 0.5708 0.4787 0.4787
0.3829 0.3829 0.1264 0.1390 0.1390 0.0432 0.1010 0.1644
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30583075
-V(xc)+E(xc) XCENC = 1.40712659
PAW double counting = 5.36463977 -5.35900101
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.18507366
---------------------------------------------------
free energy TOTEN = -12.07813906 eV
energy without entropy = -12.07813906
----------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.21481E-05 rms(broyden)= 0.21456E-05
rms(prec ) = 0.22529E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9744
3.6938 3.0153 2.6334 2.3407 2.0732 1.6895 1.3977 1.2357 0.9947 0.9947
0.9232 0.9232 0.8230 0.7469 0.6934 0.5624 0.4363 0.4363 0.4707 0.4707
0.3993 0.3993 0.1939 0.1139 0.0432 0.1442 0.1442 0.1011 0.1638
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30583075
-V(xc)+E(xc) XCENC = 1.40712654
PAW double counting = 5.36463879 -5.35900001
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.18508244
---------------------------------------------------
free energy TOTEN = -12.07814788 eV
energy without entropy = -12.07814788
----------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.21621E-05 rms(broyden)= 0.21578E-05
rms(prec ) = 0.22976E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9510
3.7165 3.0213 2.6242 2.2965 2.1741 1.6990 1.3931 1.2453 0.9950 0.9950
0.9404 0.9404 0.8128 0.7504 0.6942 0.4258 0.4258 0.5583 0.4858 0.4858
0.3931 0.3931 0.1608 0.1608 0.1102 0.0432 0.1013 0.1671 0.1671 0.1527
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30583077
-V(xc)+E(xc) XCENC = 1.40712654
PAW double counting = 5.36463908 -5.35900033
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.18507132
---------------------------------------------------
free energy TOTEN = -12.07813680 eV
energy without entropy = -12.07813680
----------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.24220E-05 rms(broyden)= 0.24216E-05
rms(prec ) = 0.25606E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9273
3.7132 3.0205 2.6264 2.2412 2.2412 1.7032 1.3902 1.2519 0.9953 0.9953
0.9384 0.9384 0.8131 0.7370 0.6905 0.5521 0.4957 0.4957 0.4176 0.4176
0.3932 0.3932 0.2024 0.2024 0.1305 0.0859 0.2364 0.0432 0.1653 0.1014
0.1193
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30583074
-V(xc)+E(xc) XCENC = 1.40712657
PAW double counting = 5.36463873 -5.35899998
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.18507981
---------------------------------------------------
free energy TOTEN = -12.07814523 eV
energy without entropy = -12.07814523
----------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.21682E-05 rms(broyden)= 0.21670E-05
rms(prec ) = 0.23056E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9063
3.7025 3.0206 2.6362 2.3070 2.1818 1.6991 1.3884 1.2512 0.9883 0.9883
1.0009 1.0009 0.8282 0.7414 0.6755 0.5485 0.4112 0.4112 0.4732 0.4732
0.4006 0.4006 0.2568 0.2568 0.1266 0.0755 0.0432 0.1759 0.1759 0.1607
0.1004 0.1004
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30583074
-V(xc)+E(xc) XCENC = 1.40712657
PAW double counting = 5.36463909 -5.35900033
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.18507872
---------------------------------------------------
free energy TOTEN = -12.07814414 eV
energy without entropy = -12.07814414
----------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.22870E-05 rms(broyden)= 0.22851E-05
rms(prec ) = 0.24184E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8795
3.7017 3.0204 2.6355 2.3072 2.1804 1.6988 1.3885 1.2509 0.9865 0.9865
1.0011 1.0011 0.8286 0.7406 0.6750 0.5482 0.4148 0.4148 0.4722 0.4722
0.4013 0.4013 0.2511 0.2511 0.1260 0.0743 0.0256 0.1790 0.1790 0.0432
0.1618 0.1024 0.1024
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30583074
-V(xc)+E(xc) XCENC = 1.40712655
PAW double counting = 5.36463763 -5.35899886
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.18508511
---------------------------------------------------
free energy TOTEN = -12.07815053 eV
energy without entropy = -12.07815053
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 1 : 25.220 -0.117 0.061
dielectric tensor component 1 : 9.985 -0.042 0.022
--------------------------------------------------------------------------------------------------------
PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (e Angst)
-----------------------------------------------------------------------------
-0.07165 0.00000 -0.01453 ( -0.00622 0.00000 -0.00078)
0.00000 -0.01443 0.00000 ( 0.00000 -0.00691 0.00000)
-0.01453 0.00000 0.02898 ( -0.00078 0.00000 -0.00673)
PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (C/m^2)
-----------------------------------------------------------------------------
-0.00226 0.00000 -0.00046
0.00000 -0.00046 0.00000
-0.00046 0.00000 0.00091
POSITION DIRECTION 1 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.51317 5.36919 5.56779 -4.39095 0.05244 -2.13635 ( 0.82155 6.00000)
2.07020 4.67217 2.03869 -4.38672 0.04870 2.12636 ( 0.82156 6.00000)
5.65357 0.34851 1.49040 -4.42065 -0.04197 -2.14705 ( 0.82149 6.00000)
5.09654 9.69285 5.01949 -4.39440 -0.04415 2.12465 ( 0.82154 6.00000)
5.65357 4.67217 1.49040 -4.42065 0.04197 -2.14705 ( 0.82149 6.00000)
5.09654 5.36919 5.01949 -4.39440 0.04415 2.12465 ( 0.82154 6.00000)
1.51317 9.69285 5.56779 -4.39095 -0.05244 -2.13635 ( 0.82155 6.00000)
2.07020 0.34851 2.03869 -4.38672 -0.04870 2.12636 ( 0.82156 6.00000)
7.11856 2.51034 3.98833 -1.97081 0.00000 -0.22039 ( 0.82226 6.00000)
3.63155 7.53102 0.45924 -1.96008 0.00000 0.19950 ( 0.82228 6.00000)
0.04818 7.53102 3.06986 -1.96396 0.00000 -0.20414 ( 0.82230 6.00000)
3.53519 2.51034 6.59895 -1.95956 0.00000 0.20707 ( 0.82241 6.00000)
0.00000 0.00000 3.52909 8.03325 -0.03052 0.68719 ( -0.29206 12.00000)
3.58337 0.00000 0.00000 8.03661 -0.05641 -0.64470 ( -0.29210 12.00000)
0.00000 5.02068 3.52909 8.03325 0.03052 0.68719 ( -0.29206 12.00000)
3.58337 5.02068 0.00000 8.03661 0.05641 -0.64470 ( -0.29210 12.00000)
0.41256 2.51034 0.08055 2.67073 0.00000 -0.19954 ( 1.67424 10.00000)
3.23081 7.53102 3.60964 2.69282 0.00000 0.20325 ( 1.67365 10.00000)
6.81418 7.53102 6.97764 2.69308 0.00000 -0.20636 ( 1.67357 10.00000)
3.93593 2.51034 3.44855 2.69252 0.00000 0.20031 ( 1.67358 10.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): -0.15096 0.00000 -0.00011
--------------------------------------------------------------------------------------------------------
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 2 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
The point group associated with its full space group is C_1h.
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 1 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 .
Subroutine INISYM returns: Found 1 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 = -11.83166869
---------------------------------------------------
free energy TOTEN = -11.83166869 eV
energy without entropy = -11.83166869
----------------------------------------- Iteration 2( 2) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.60225E+00 rms(broyden)= 0.60170E+00
rms(prec ) = 0.79401E+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 = -13.13876993
---------------------------------------------------
free energy TOTEN = -13.13876993 eV
energy without entropy = -13.13876993
----------------------------------------- Iteration 2( 3) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.30185E+00 rms(broyden)= 0.30177E+00
rms(prec ) = 0.37833E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7619
1.7619
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.35095017
-V(xc)+E(xc) XCENC = 0.24853549
PAW double counting = 1.39590349 -1.39651737
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.13806314
---------------------------------------------------
free energy TOTEN = -12.24109172 eV
energy without entropy = -12.24109172
----------------------------------------- Iteration 2( 4) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.10510E+00 rms(broyden)= 0.10500E+00
rms(prec ) = 0.12360E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8909
1.5313 2.2506
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.06706569
-V(xc)+E(xc) XCENC = 0.90110827
PAW double counting = 4.65837321 -4.65622311
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.74003314
---------------------------------------------------
free energy TOTEN = -11.90384047 eV
energy without entropy = -11.90384047
----------------------------------------- Iteration 2( 5) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.28245E-01 rms(broyden)= 0.28172E-01
rms(prec ) = 0.33332E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6569
1.1229 1.7308 2.1168
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.22093769
-V(xc)+E(xc) XCENC = 1.23772375
PAW double counting = 5.75112750 -5.74595030
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.82968161
---------------------------------------------------
free energy TOTEN = -11.80771834 eV
energy without entropy = -11.80771834
----------------------------------------- Iteration 2( 6) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.14231E-01 rms(broyden)= 0.14170E-01
rms(prec ) = 0.16081E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7447
2.6559 1.0890 1.3517 1.8822
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.27015386
-V(xc)+E(xc) XCENC = 1.32304971
PAW double counting = 5.63249026 -5.62700642
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.84079968
---------------------------------------------------
free energy TOTEN = -11.78241998 eV
energy without entropy = -11.78241998
----------------------------------------- Iteration 2( 7) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.62145E-02 rms(broyden)= 0.61844E-02
rms(prec ) = 0.66301E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7274
2.6900 2.4222 1.5050 1.1392 0.8804
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.29867702
-V(xc)+E(xc) XCENC = 1.38270233
PAW double counting = 5.47623030 -5.47056892
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85646469
---------------------------------------------------
free energy TOTEN = -11.76677799 eV
energy without entropy = -11.76677799
----------------------------------------- Iteration 2( 8) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.16619E-02 rms(broyden)= 0.16319E-02
rms(prec ) = 0.18732E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7140
2.9807 2.4195 1.6143 1.4294 1.0581 0.7823
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30389863
-V(xc)+E(xc) XCENC = 1.39124539
PAW double counting = 5.35406592 -5.34850386
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85659149
---------------------------------------------------
free energy TOTEN = -11.76368268 eV
energy without entropy = -11.76368268
----------------------------------------- Iteration 2( 9) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.52073E-03 rms(broyden)= 0.50186E-03
rms(prec ) = 0.58824E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6289
3.1008 2.4761 1.7518 1.3767 1.1308 0.8205 0.7459
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30649252
-V(xc)+E(xc) XCENC = 1.39593956
PAW double counting = 5.32439621 -5.31886397
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85765024
---------------------------------------------------
free energy TOTEN = -11.76267096 eV
energy without entropy = -11.76267096
----------------------------------------- Iteration 2( 10) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.48968E-03 rms(broyden)= 0.48558E-03
rms(prec ) = 0.50905E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6527
3.1180 2.2564 2.2564 1.3608 1.3608 1.0927 1.0927 0.6836
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30684298
-V(xc)+E(xc) XCENC = 1.39657096
PAW double counting = 5.32240576 -5.31687751
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85764533
---------------------------------------------------
free energy TOTEN = -11.76238910 eV
energy without entropy = -11.76238910
----------------------------------------- Iteration 2( 11) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.16554E-03 rms(broyden)= 0.16338E-03
rms(prec ) = 0.19512E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6891
3.4303 2.7075 2.3746 1.6144 1.4587 1.0422 1.0355 0.8766 0.6619
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30679550
-V(xc)+E(xc) XCENC = 1.39664829
PAW double counting = 5.33139168 -5.32586335
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85778096
---------------------------------------------------
free energy TOTEN = -11.76239985 eV
energy without entropy = -11.76239985
----------------------------------------- Iteration 2( 12) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.45513E-04 rms(broyden)= 0.44080E-04
rms(prec ) = 0.47977E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6196
3.0999 2.5892 2.5892 1.6276 1.3539 1.3539 1.0140 1.0140 0.8888 0.6657
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30666458
-V(xc)+E(xc) XCENC = 1.39663057
PAW double counting = 5.33261331 -5.32708729
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85790797
---------------------------------------------------
free energy TOTEN = -11.76241596 eV
energy without entropy = -11.76241596
----------------------------------------- Iteration 2( 13) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.46242E-04 rms(broyden)= 0.45954E-04
rms(prec ) = 0.50035E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5915
3.2761 2.7520 2.4383 1.7848 1.4581 1.4581 1.0508 0.9895 0.9895 0.6979
0.6118
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30661328
-V(xc)+E(xc) XCENC = 1.39651778
PAW double counting = 5.33369069 -5.32816323
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85786869
---------------------------------------------------
free energy TOTEN = -11.76243672 eV
energy without entropy = -11.76243672
----------------------------------------- Iteration 2( 14) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.11838E-04 rms(broyden)= 0.11619E-04
rms(prec ) = 0.12794E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6173
3.6163 2.8160 2.5332 2.1251 1.5055 1.4479 1.0189 1.0189 1.0152 1.0102
0.6872 0.6129
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30661790
-V(xc)+E(xc) XCENC = 1.39653897
PAW double counting = 5.33335390 -5.32782694
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85788800
---------------------------------------------------
free energy TOTEN = -11.76243997 eV
energy without entropy = -11.76243997
----------------------------------------- Iteration 2( 15) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.13587E-04 rms(broyden)= 0.13545E-04
rms(prec ) = 0.14213E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6219
3.5410 2.9581 2.4896 2.4082 1.8034 1.3964 1.3534 1.0275 1.0142 1.0142
0.8393 0.6703 0.5685
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30661994
-V(xc)+E(xc) XCENC = 1.39655021
PAW double counting = 5.33350692 -5.32798014
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85788468
---------------------------------------------------
free energy TOTEN = -11.76242764 eV
energy without entropy = -11.76242764
----------------------------------------- Iteration 2( 16) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.28040E-05 rms(broyden)= 0.27635E-05
rms(prec ) = 0.32674E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5846
3.3535 3.0074 2.7187 2.3671 1.8487 1.4648 1.4648 1.0606 1.0329 1.0329
0.9022 0.6895 0.6682 0.5731
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30662024
-V(xc)+E(xc) XCENC = 1.39654189
PAW double counting = 5.33333722 -5.32781068
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85788311
---------------------------------------------------
free energy TOTEN = -11.76243493 eV
energy without entropy = -11.76243493
----------------------------------------- Iteration 2( 17) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.46756E-05 rms(broyden)= 0.46723E-05
rms(prec ) = 0.50070E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5177
3.3526 3.0294 2.7835 2.3905 1.8990 1.4825 1.4825 1.0453 1.0453 0.9701
0.9701 0.6743 0.6743 0.6224 0.3427
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30661964
-V(xc)+E(xc) XCENC = 1.39654149
PAW double counting = 5.33333328 -5.32780679
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85787967
---------------------------------------------------
free energy TOTEN = -11.76243132 eV
energy without entropy = -11.76243132
----------------------------------------- Iteration 2( 18) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.23633E-05 rms(broyden)= 0.23552E-05
rms(prec ) = 0.26265E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4542
3.4616 3.0489 2.7629 2.3833 1.9550 1.4946 1.4946 1.0564 1.0564 0.9735
0.9735 0.6512 0.6591 0.6591 0.4334 0.2041
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30661994
-V(xc)+E(xc) XCENC = 1.39654213
PAW double counting = 5.33332404 -5.32779757
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85788427
---------------------------------------------------
free energy TOTEN = -11.76243560 eV
energy without entropy = -11.76243560
----------------------------------------- Iteration 2( 19) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.34228E-05 rms(broyden)= 0.34211E-05
rms(prec ) = 0.36344E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4069
3.4548 3.0335 2.7552 2.3795 2.0002 1.5000 1.5000 1.0539 1.0539 0.9809
0.9809 0.7045 0.6741 0.5815 0.5425 0.5425 0.1800
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30662009
-V(xc)+E(xc) XCENC = 1.39654278
PAW double counting = 5.33332672 -5.32780027
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85787994
---------------------------------------------------
free energy TOTEN = -11.76243080 eV
energy without entropy = -11.76243080
----------------------------------------- Iteration 2( 20) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.18682E-05 rms(broyden)= 0.18642E-05
rms(prec ) = 0.20949E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3876
3.5937 3.0350 2.7604 2.3372 2.0797 1.5854 1.4742 1.0770 1.0770 0.9671
0.9671 0.6656 0.6656 0.6957 0.6957 0.6462 0.4933 0.1611
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30662006
-V(xc)+E(xc) XCENC = 1.39654293
PAW double counting = 5.33332676 -5.32780032
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85788222
---------------------------------------------------
free energy TOTEN = -11.76243291 eV
energy without entropy = -11.76243291
----------------------------------------- Iteration 2( 21) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.27304E-05 rms(broyden)= 0.27298E-05
rms(prec ) = 0.28393E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3896
3.9414 3.0640 2.6806 2.3128 2.3128 1.6413 1.4293 1.1601 1.0596 0.9984
0.9984 0.8264 0.8264 0.7717 0.6731 0.5800 0.4840 0.4840 0.1581
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30662016
-V(xc)+E(xc) XCENC = 1.39654361
PAW double counting = 5.33332944 -5.32780302
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85788140
---------------------------------------------------
free energy TOTEN = -11.76243153 eV
energy without entropy = -11.76243153
----------------------------------------- Iteration 2( 22) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.61647E-06 rms(broyden)= 0.61334E-06
rms(prec ) = 0.66107E-06
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3698
4.0322 3.0530 2.7655 2.4028 2.2150 1.6850 1.4421 1.3127 1.1000 0.9943
0.9943 0.8411 0.7596 0.7596 0.6745 0.5800 0.6353 0.6353 0.3564 0.1569
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30662019
-V(xc)+E(xc) XCENC = 1.39654427
PAW double counting = 5.33332767 -5.32780128
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85788407
---------------------------------------------------
free energy TOTEN = -11.76243360 eV
energy without entropy = -11.76243360
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 2 : -0.000 24.554 0.000
dielectric tensor component 2 : -0.000 9.747 0.000
--------------------------------------------------------------------------------------------------------
PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (e Angst)
-----------------------------------------------------------------------------
0.00042 -0.03607 0.00094 ( -0.00002 0.00007 -0.00000)
-0.03607 -0.00080 -0.01621 ( 0.00007 0.00004 -0.00041)
0.00093 -0.01618 0.00095 ( -0.00000 -0.00041 0.00001)
PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (C/m^2)
-----------------------------------------------------------------------------
0.00001 -0.00114 0.00003
-0.00114 -0.00003 -0.00051
0.00003 -0.00051 0.00003
POSITION DIRECTION 2 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.51317 5.36919 5.56779 0.07195 -2.14794 0.00076 ( 0.82155 6.00000)
2.07020 4.67217 2.03869 0.06780 -2.14793 0.00108 ( 0.82156 6.00000)
5.65357 0.34851 1.49040 -0.07126 -2.12553 -0.01792 ( 0.82149 6.00000)
5.09654 9.69285 5.01949 -0.07563 -2.13901 0.00634 ( 0.82154 6.00000)
5.65357 4.67217 1.49040 0.07135 -2.12542 0.01771 ( 0.82149 6.00000)
5.09654 5.36919 5.01949 0.07565 -2.13912 -0.00645 ( 0.82154 6.00000)
1.51317 9.69285 5.56779 -0.07202 -2.14784 -0.00055 ( 0.82155 6.00000)
2.07020 0.34851 2.03869 -0.06779 -2.14807 -0.00099 ( 0.82156 6.00000)
7.11856 2.51034 3.98833 0.00001 -6.47452 -0.00002 ( 0.82226 6.00000)
3.63155 7.53102 0.45924 -0.00002 -6.45443 -0.00006 ( 0.82228 6.00000)
0.04818 7.53102 3.06986 -0.00002 -6.45118 0.00003 ( 0.82230 6.00000)
3.53519 2.51034 6.59895 0.00003 -6.42666 0.00006 ( 0.82241 6.00000)
0.00000 0.00000 3.52909 -0.04943 8.06143 0.84059 ( -0.29206 12.00000)
3.58337 0.00000 0.00000 -0.07683 8.03556 -0.82520 ( -0.29210 12.00000)
0.00000 5.02068 3.52909 0.04940 8.06145 -0.84058 ( -0.29206 12.00000)
3.58337 5.02068 0.00000 0.07684 8.03549 0.82520 ( -0.29210 12.00000)
0.41256 2.51034 0.08055 -0.00002 2.68188 0.00007 ( 1.67424 10.00000)
3.23081 7.53102 3.60964 0.00005 2.69839 0.00008 ( 1.67365 10.00000)
6.81418 7.53102 6.97764 -0.00000 2.69802 -0.00007 ( 1.67357 10.00000)
3.93593 2.51034 3.44855 -0.00003 2.70593 -0.00010 ( 1.67358 10.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): 0.00002 0.05049 -0.00001
--------------------------------------------------------------------------------------------------------
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 2 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
The point group associated with its full space group is C_1h.
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 2 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_1h.
Subroutine INISYM returns: Found 2 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 = -11.45648474
---------------------------------------------------
free energy TOTEN = -11.45648474 eV
energy without entropy = -11.45648474
----------------------------------------- Iteration 3( 2) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.60400E+00 rms(broyden)= 0.60369E+00
rms(prec ) = 0.81370E+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 = -13.00192802
---------------------------------------------------
free energy TOTEN = -13.00192802 eV
energy without entropy = -13.00192802
----------------------------------------- Iteration 3( 3) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.29986E+00 rms(broyden)= 0.29983E+00
rms(prec ) = 0.37916E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6813
1.6813
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.36422045
-V(xc)+E(xc) XCENC = 0.24842257
PAW double counting = 1.43366928 -1.43479242
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.91080398
---------------------------------------------------
free energy TOTEN = -12.02772500 eV
energy without entropy = -12.02772500
----------------------------------------- Iteration 3( 4) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.11109E+00 rms(broyden)= 0.11104E+00
rms(prec ) = 0.13087E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7368
1.3758 2.0979
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.03791039
-V(xc)+E(xc) XCENC = 0.84958166
PAW double counting = 4.75260166 -4.75098279
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.51356749
---------------------------------------------------
free energy TOTEN = -11.70027734 eV
energy without entropy = -11.70027734
----------------------------------------- Iteration 3( 5) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.39126E-01 rms(broyden)= 0.39100E-01
rms(prec ) = 0.46119E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6398
1.2449 1.5869 2.0875
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.21511722
-V(xc)+E(xc) XCENC = 1.17026281
PAW double counting = 5.99052183 -5.98608907
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.56326072
---------------------------------------------------
free energy TOTEN = -11.60368236 eV
energy without entropy = -11.60368236
----------------------------------------- Iteration 3( 6) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.16498E-01 rms(broyden)= 0.16467E-01
rms(prec ) = 0.18388E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7442
1.2063 1.2063 2.4560 2.1083
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.28399335
-V(xc)+E(xc) XCENC = 1.30299223
PAW double counting = 5.88515097 -5.87989655
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.58987667
---------------------------------------------------
free energy TOTEN = -11.56562337 eV
energy without entropy = -11.56562337
----------------------------------------- Iteration 3( 7) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.62853E-02 rms(broyden)= 0.62655E-02
rms(prec ) = 0.68571E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7526
2.5853 2.5853 1.5259 1.0332 1.0332
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30873825
-V(xc)+E(xc) XCENC = 1.36154723
PAW double counting = 5.57611695 -5.57064976
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60782940
---------------------------------------------------
free energy TOTEN = -11.54955324 eV
energy without entropy = -11.54955324
----------------------------------------- Iteration 3( 8) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.13682E-02 rms(broyden)= 0.13479E-02
rms(prec ) = 0.16047E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6865
3.0251 2.2584 1.6631 1.2234 1.1376 0.8113
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31841737
-V(xc)+E(xc) XCENC = 1.37432816
PAW double counting = 5.42235611 -5.41697814
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60710933
---------------------------------------------------
free energy TOTEN = -11.54582057 eV
energy without entropy = -11.54582057
----------------------------------------- Iteration 3( 9) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.60810E-03 rms(broyden)= 0.59857E-03
rms(prec ) = 0.64603E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6804
3.1612 2.4136 1.8513 1.2788 1.2788 0.9474 0.8318
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32105576
-V(xc)+E(xc) XCENC = 1.37931912
PAW double counting = 5.41311417 -5.40773077
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60801564
---------------------------------------------------
free energy TOTEN = -11.54436888 eV
energy without entropy = -11.54436888
----------------------------------------- Iteration 3( 10) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.58171E-03 rms(broyden)= 0.57975E-03
rms(prec ) = 0.61501E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7503
3.0666 2.6158 2.6158 1.5405 1.3861 1.0443 1.0443 0.6891
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32105823
-V(xc)+E(xc) XCENC = 1.37949067
PAW double counting = 5.40621394 -5.40084236
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60817227
---------------------------------------------------
free energy TOTEN = -11.54436824 eV
energy without entropy = -11.54436824
----------------------------------------- Iteration 3( 11) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.17701E-03 rms(broyden)= 0.17590E-03
rms(prec ) = 0.18698E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6815
3.2627 2.6882 2.4902 1.6433 1.3936 1.0504 1.0504 0.8770 0.6780
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32070873
-V(xc)+E(xc) XCENC = 1.37929339
PAW double counting = 5.42243862 -5.41706376
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60840788
---------------------------------------------------
free energy TOTEN = -11.54444836 eV
energy without entropy = -11.54444836
----------------------------------------- Iteration 3( 12) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.52886E-04 rms(broyden)= 0.52180E-04
rms(prec ) = 0.55610E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6461
3.2803 2.6966 2.5392 1.7171 1.4125 1.2411 1.0316 1.0316 0.8387 0.6718
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32067035
-V(xc)+E(xc) XCENC = 1.37931448
PAW double counting = 5.42003285 -5.41466064
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60848111
---------------------------------------------------
free energy TOTEN = -11.54446478 eV
energy without entropy = -11.54446478
----------------------------------------- Iteration 3( 13) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.38958E-04 rms(broyden)= 0.38774E-04
rms(prec ) = 0.40908E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6191
3.4359 2.7824 2.5053 1.8752 1.5112 1.3408 1.0430 1.0430 0.9737 0.7154
0.5847
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32063050
-V(xc)+E(xc) XCENC = 1.37927740
PAW double counting = 5.42131989 -5.41594717
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60849647
---------------------------------------------------
free energy TOTEN = -11.54447685 eV
energy without entropy = -11.54447685
----------------------------------------- Iteration 3( 14) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.94834E-05 rms(broyden)= 0.93146E-05
rms(prec ) = 0.10028E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6577
3.8060 2.8785 2.4657 2.3127 1.6210 1.3534 1.2123 1.0799 0.9531 0.9531
0.7019 0.5548
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32063294
-V(xc)+E(xc) XCENC = 1.37928345
PAW double counting = 5.42128878 -5.41591634
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60849944
---------------------------------------------------
free energy TOTEN = -11.54447649 eV
energy without entropy = -11.54447649
----------------------------------------- Iteration 3( 15) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.16249E-04 rms(broyden)= 0.16238E-04
rms(prec ) = 0.17006E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6232
3.3937 2.9805 2.6540 2.3798 1.8056 1.5064 1.2725 1.0860 0.9918 0.9918
0.8288 0.6913 0.5200
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32063317
-V(xc)+E(xc) XCENC = 1.37928394
PAW double counting = 5.42137788 -5.41600584
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60849933
---------------------------------------------------
free energy TOTEN = -11.54447651 eV
energy without entropy = -11.54447651
----------------------------------------- Iteration 3( 16) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.43101E-05 rms(broyden)= 0.43010E-05
rms(prec ) = 0.46392E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5648
3.3663 3.0008 2.7352 2.3567 1.8696 1.5778 1.3192 1.1100 0.9988 0.9988
0.8741 0.6970 0.5422 0.4613
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32063240
-V(xc)+E(xc) XCENC = 1.37927468
PAW double counting = 5.42120083 -5.41582886
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60849277
---------------------------------------------------
free energy TOTEN = -11.54447853 eV
energy without entropy = -11.54447853
----------------------------------------- Iteration 3( 17) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.71283E-05 rms(broyden)= 0.71261E-05
rms(prec ) = 0.74860E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5162
3.5333 2.9945 2.7425 2.3477 1.8875 1.6157 1.3496 1.0997 1.0004 1.0004
0.8218 0.6774 0.6137 0.6137 0.4457
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32063225
-V(xc)+E(xc) XCENC = 1.37927529
PAW double counting = 5.42119610 -5.41582419
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60849398
---------------------------------------------------
free energy TOTEN = -11.54447903 eV
energy without entropy = -11.54447903
----------------------------------------- Iteration 3( 18) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.26370E-05 rms(broyden)= 0.26318E-05
rms(prec ) = 0.27537E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5104
3.8303 3.0633 2.7127 2.3099 2.0790 1.6201 1.3327 1.1314 0.9874 0.9874
0.9027 0.9027 0.8284 0.6839 0.5130 0.2809
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32063257
-V(xc)+E(xc) XCENC = 1.37927675
PAW double counting = 5.42119334 -5.41582146
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60849150
---------------------------------------------------
free energy TOTEN = -11.54447544 eV
energy without entropy = -11.54447544
----------------------------------------- Iteration 3( 19) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.44950E-05 rms(broyden)= 0.44938E-05
rms(prec ) = 0.46888E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4858
4.0004 3.0643 2.6179 2.4636 2.1069 1.6536 1.3350 1.2100 1.0183 1.0183
0.9702 0.8371 0.6918 0.7465 0.7465 0.5223 0.2566
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32063300
-V(xc)+E(xc) XCENC = 1.37927777
PAW double counting = 5.42118784 -5.41581599
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60849363
---------------------------------------------------
free energy TOTEN = -11.54447702 eV
energy without entropy = -11.54447702
----------------------------------------- Iteration 3( 20) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.13126E-05 rms(broyden)= 0.13092E-05
rms(prec ) = 0.13551E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4561
3.9279 3.0924 2.7514 2.3565 2.3565 1.7016 1.3744 1.3074 1.0462 1.0462
0.8992 0.8992 0.7025 0.7025 0.7196 0.6144 0.4753 0.2357
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32063316
-V(xc)+E(xc) XCENC = 1.37927782
PAW double counting = 5.42116527 -5.41579343
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60849350
---------------------------------------------------
free energy TOTEN = -11.54447700 eV
energy without entropy = -11.54447700
----------------------------------------- Iteration 3( 21) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.30582E-05 rms(broyden)= 0.30575E-05
rms(prec ) = 0.31816E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4143
3.9722 3.1095 2.7996 2.3313 2.3313 1.7530 1.4454 1.3047 1.0023 1.0023
0.9729 0.9729 0.7634 0.7634 0.7125 0.6131 0.4905 0.3172 0.2150
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32063336
-V(xc)+E(xc) XCENC = 1.37927772
PAW double counting = 5.42115184 -5.41578000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60849485
---------------------------------------------------
free energy TOTEN = -11.54447865 eV
energy without entropy = -11.54447865
----------------------------------------- Iteration 3( 22) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.12980E-05 rms(broyden)= 0.12955E-05
rms(prec ) = 0.13083E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3621
3.9046 3.1010 2.8169 2.2718 2.2718 1.8208 1.4575 1.3573 1.0189 1.0189
0.9827 0.9827 0.7307 0.7307 0.7202 0.5889 0.5226 0.5226 0.2581 0.1629
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32063348
-V(xc)+E(xc) XCENC = 1.37927779
PAW double counting = 5.42114498 -5.41577315
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60849425
---------------------------------------------------
free energy TOTEN = -11.54447811 eV
energy without entropy = -11.54447811
----------------------------------------- Iteration 3( 23) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.25411E-05 rms(broyden)= 0.25398E-05
rms(prec ) = 0.26295E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3035
3.9300 3.1023 2.8161 2.2982 2.2982 1.8016 1.4629 1.3559 1.0299 1.0299
0.9701 0.9701 0.7183 0.7183 0.7163 0.5724 0.5358 0.5358 0.1026 0.1549
0.2545
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32063352
-V(xc)+E(xc) XCENC = 1.37927776
PAW double counting = 5.42114006 -5.41576822
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60849226
---------------------------------------------------
free energy TOTEN = -11.54447619 eV
energy without entropy = -11.54447619
----------------------------------------- Iteration 3( 24) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.15117E-05 rms(broyden)= 0.15089E-05
rms(prec ) = 0.15319E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2464
3.9212 3.1068 2.8196 2.2956 2.2956 1.8068 1.4707 1.3577 1.0309 1.0309
0.9723 0.9723 0.7122 0.7122 0.7175 0.5748 0.5423 0.5423 0.0945 0.0283
0.2562 0.1598
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32063353
-V(xc)+E(xc) XCENC = 1.37927777
PAW double counting = 5.42114030 -5.41576847
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60849212
---------------------------------------------------
free energy TOTEN = -11.54447605 eV
energy without entropy = -11.54447605
----------------------------------------- Iteration 3( 25) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.25035E-05 rms(broyden)= 0.25025E-05
rms(prec ) = 0.25766E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1970
3.9199 3.1152 2.8169 2.3090 2.3090 1.7981 1.4778 1.3583 1.0375 1.0375
0.9684 0.9684 0.7113 0.7113 0.7159 0.5787 0.5320 0.5320 0.0998 0.0998
0.2568 0.1610 0.0151
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32063353
-V(xc)+E(xc) XCENC = 1.37927776
PAW double counting = 5.42114036 -5.41576852
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60849246
---------------------------------------------------
free energy TOTEN = -11.54447639 eV
energy without entropy = -11.54447639
----------------------------------------- Iteration 3( 26) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.16011E-05 rms(broyden)= 0.15987E-05
rms(prec ) = 0.16162E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1526
3.9435 3.1238 2.8306 2.3200 2.3200 1.7921 1.4668 1.3508 1.0321 1.0321
0.9597 0.9597 0.7165 0.7165 0.7150 0.5680 0.5440 0.5440 0.1146 0.1146
0.2576 0.0144 0.0661 0.1605
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32063354
-V(xc)+E(xc) XCENC = 1.37927775
PAW double counting = 5.42114004 -5.41576820
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60849318
---------------------------------------------------
free energy TOTEN = -11.54447713 eV
energy without entropy = -11.54447713
----------------------------------------- Iteration 3( 27) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.24645E-05 rms(broyden)= 0.24630E-05
rms(prec ) = 0.25262E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1162
3.9533 3.1176 2.8230 2.3173 2.3173 1.8055 1.4502 1.3543 1.0254 1.0254
0.9512 0.9512 0.7525 0.7525 0.7127 0.5581 0.5501 0.5501 0.1105 0.1105
0.1309 0.1309 0.0146 0.2682 0.1709
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32063354
-V(xc)+E(xc) XCENC = 1.37927780
PAW double counting = 5.42113936 -5.41576754
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60849191
---------------------------------------------------
free energy TOTEN = -11.54447583 eV
energy without entropy = -11.54447583
----------------------------------------- Iteration 3( 28) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.17273E-05 rms(broyden)= 0.17263E-05
rms(prec ) = 0.17452E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0886
3.9762 3.1139 2.8312 2.3168 2.3168 1.8400 1.4800 1.3476 1.0118 1.0118
0.9712 0.9712 0.7657 0.7657 0.7168 0.6027 0.4811 0.4811 0.2947 0.2947
0.0926 0.0926 0.0145 0.0951 0.1594 0.2589
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32063354
-V(xc)+E(xc) XCENC = 1.37927780
PAW double counting = 5.42113777 -5.41576591
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60849031
---------------------------------------------------
free energy TOTEN = -11.54447419 eV
energy without entropy = -11.54447419
----------------------------------------- Iteration 3( 29) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.23913E-05 rms(broyden)= 0.23901E-05
rms(prec ) = 0.24427E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0477
3.9731 3.1141 2.8294 2.3138 2.3138 1.8405 1.4781 1.3473 1.0110 1.0110
0.9707 0.9707 0.7684 0.7684 0.7169 0.6035 0.4754 0.4754 0.2782 0.2782
0.0933 0.0933 0.0321 0.0145 0.2605 0.1610 0.0942
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32063355
-V(xc)+E(xc) XCENC = 1.37927782
PAW double counting = 5.42113768 -5.41576584
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60849428
---------------------------------------------------
free energy TOTEN = -11.54447817 eV
energy without entropy = -11.54447817
----------------------------------------- Iteration 3( 30) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.17491E-05 rms(broyden)= 0.17469E-05
rms(prec ) = 0.17669E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0232
3.9689 3.1143 2.8365 2.3104 2.3104 1.8529 1.4723 1.3561 1.0179 1.0179
0.9582 0.9582 0.7721 0.7721 0.7173 0.6007 0.4572 0.4572 0.3483 0.3483
0.0910 0.0910 0.0145 0.1500 0.1500 0.2601 0.0824 0.1626
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32063359
-V(xc)+E(xc) XCENC = 1.37927787
PAW double counting = 5.42113605 -5.41576421
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60849571
---------------------------------------------------
free energy TOTEN = -11.54447959 eV
energy without entropy = -11.54447959
----------------------------------------- Iteration 3( 31) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.22789E-05 rms(broyden)= 0.22776E-05
rms(prec ) = 0.23244E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9987
3.9859 3.1156 2.8407 2.3198 2.3198 1.8622 1.4761 1.3602 1.0217 1.0217
0.9580 0.9580 0.7770 0.7770 0.7177 0.6078 0.3966 0.3966 0.4299 0.3370
0.2910 0.2297 0.2297 0.0913 0.0913 0.0145 0.0622 0.1087 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32063357
-V(xc)+E(xc) XCENC = 1.37927787
PAW double counting = 5.42113512 -5.41576328
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60849353
---------------------------------------------------
free energy TOTEN = -11.54447740 eV
energy without entropy = -11.54447740
----------------------------------------- Iteration 3( 32) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.17796E-05 rms(broyden)= 0.17783E-05
rms(prec ) = 0.17946E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9655
3.9856 3.1156 2.8407 2.3197 2.3197 1.8623 1.4760 1.3602 1.0217 1.0217
0.9580 0.9580 0.7772 0.7772 0.7177 0.6079 0.3960 0.3960 0.4296 0.3386
0.2902 0.2301 0.2301 0.0913 0.0913 0.0145 0.0029 0.0620 0.1084 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32063360
-V(xc)+E(xc) XCENC = 1.37927791
PAW double counting = 5.42113259 -5.41576075
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60849205
---------------------------------------------------
free energy TOTEN = -11.54447590 eV
energy without entropy = -11.54447590
----------------------------------------- Iteration 3( 33) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.22636E-05 rms(broyden)= 0.22629E-05
rms(prec ) = 0.23013E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9506
3.9139 3.1041 2.8425 2.2886 2.2886 1.8781 1.4762 1.3783 1.0282 1.0282
0.9660 0.9660 0.7543 0.7543 0.7195 0.6015 0.4945 0.4945 0.4549 0.4549
0.2685 0.2685 0.0913 0.0913 0.2543 0.0145 0.0365 0.0739 0.1603 0.1603
0.1616
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32063360
-V(xc)+E(xc) XCENC = 1.37927791
PAW double counting = 5.42113282 -5.41576098
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60849270
---------------------------------------------------
free energy TOTEN = -11.54447655 eV
energy without entropy = -11.54447655
----------------------------------------- Iteration 3( 34) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.18544E-05 rms(broyden)= 0.18535E-05
rms(prec ) = 0.18690E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9275
3.9063 3.1075 2.8466 2.3011 2.3011 1.8729 1.4782 1.3784 1.0302 1.0302
0.9638 0.9638 0.7485 0.7485 0.7193 0.5213 0.5213 0.5993 0.4710 0.4710
0.2817 0.2817 0.0913 0.0913 0.2519 0.1626 0.1626 0.0346 0.0710 0.0996
0.1570 0.0145
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32063361
-V(xc)+E(xc) XCENC = 1.37927787
PAW double counting = 5.42113182 -5.41575998
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60849222
---------------------------------------------------
free energy TOTEN = -11.54447613 eV
energy without entropy = -11.54447613
----------------------------------------- Iteration 3( 35) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.23008E-05 rms(broyden)= 0.22999E-05
rms(prec ) = 0.23416E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9123
3.8694 3.1043 2.8461 2.2846 2.2846 1.9340 1.5183 1.3775 1.0372 1.0372
0.9752 0.9752 0.7244 0.7012 0.7012 0.5786 0.5786 0.6153 0.4702 0.4702
0.3359 0.3359 0.0913 0.0913 0.2699 0.1924 0.1924 0.0145 0.1740 0.1122
0.1039 0.0349 0.0743
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32063362
-V(xc)+E(xc) XCENC = 1.37927788
PAW double counting = 5.42113194 -5.41576009
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60849165
---------------------------------------------------
free energy TOTEN = -11.54447554 eV
energy without entropy = -11.54447554
----------------------------------------- Iteration 3( 36) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.19003E-05 rms(broyden)= 0.18997E-05
rms(prec ) = 0.19154E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8900
3.8716 3.1037 2.8412 2.2876 2.2876 1.9283 1.5139 1.3765 1.0369 1.0369
0.9750 0.9750 0.7221 0.7081 0.7081 0.6005 0.6005 0.6050 0.4704 0.4704
0.3372 0.3372 0.2626 0.0913 0.0913 0.1992 0.1992 0.1652 0.1386 0.1386
0.0145 0.0348 0.0563 0.0732
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32063363
-V(xc)+E(xc) XCENC = 1.37927785
PAW double counting = 5.42113159 -5.41575973
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60848933
---------------------------------------------------
free energy TOTEN = -11.54447325 eV
energy without entropy = -11.54447325
----------------------------------------- Iteration 3( 37) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.22837E-05 rms(broyden)= 0.22833E-05
rms(prec ) = 0.23199E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8737
3.8674 3.1015 2.8429 2.2993 2.2993 1.9204 1.5173 1.3755 1.0366 1.0366
0.9723 0.9723 0.7232 0.7143 0.7143 0.5761 0.5761 0.6155 0.2517 0.4541
0.4541 0.3333 0.3333 0.2413 0.2413 0.0913 0.0913 0.2564 0.0145 0.1616
0.1616 0.1579 0.0348 0.0720 0.0670
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32063362
-V(xc)+E(xc) XCENC = 1.37927785
PAW double counting = 5.42113166 -5.41575980
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60849198
---------------------------------------------------
free energy TOTEN = -11.54447589 eV
energy without entropy = -11.54447589
----------------------------------------- Iteration 3( 38) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.18827E-05 rms(broyden)= 0.18822E-05
rms(prec ) = 0.18984E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8479
3.8683 3.1029 2.8450 2.3006 2.3006 1.9128 1.5157 1.3763 1.0363 1.0363
0.9681 0.9681 0.7242 0.7186 0.7186 0.5695 0.5695 0.6191 0.4642 0.4642
0.3404 0.3404 0.1123 0.1123 0.2224 0.2224 0.0913 0.0913 0.2560 0.0145
0.1557 0.1557 0.1598 0.0348 0.0723 0.0649
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32063362
-V(xc)+E(xc) XCENC = 1.37927786
PAW double counting = 5.42113152 -5.41575968
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60849561
---------------------------------------------------
free energy TOTEN = -11.54447955 eV
energy without entropy = -11.54447955
----------------------------------------- Iteration 3( 39) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.22649E-05 rms(broyden)= 0.22637E-05
rms(prec ) = 0.22970E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8339
3.8677 3.1059 2.8477 2.3013 2.3013 1.9101 1.5189 1.3744 1.0347 1.0347
0.9709 0.9709 0.7243 0.7172 0.7172 0.5949 0.5949 0.6204 0.4660 0.4660
0.3203 0.3203 0.2317 0.2317 0.2293 0.2293 0.2578 0.0913 0.0913 0.0145
0.1589 0.1589 0.0347 0.0429 0.0712 0.0712 0.1588
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32063363
-V(xc)+E(xc) XCENC = 1.37927787
PAW double counting = 5.42113233 -5.41576050
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60849461
---------------------------------------------------
free energy TOTEN = -11.54447854 eV
energy without entropy = -11.54447854
----------------------------------------- Iteration 3( 40) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.18929E-05 rms(broyden)= 0.18915E-05
rms(prec ) = 0.19072E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8414
3.9951 3.0995 2.8448 2.3491 2.3491 1.8577 1.5054 1.3584 1.0365 1.0365
0.9579 0.9579 0.7477 0.7477 0.7550 0.7550 0.7167 0.6055 0.4116 0.4116
0.4901 0.4901 0.2989 0.2989 0.2639 0.2639 0.0913 0.0913 0.2576 0.0145
0.1737 0.1737 0.1759 0.1431 0.0348 0.0853 0.0540 0.0737
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32063367
-V(xc)+E(xc) XCENC = 1.37927792
PAW double counting = 5.42113206 -5.41576022
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60849182
---------------------------------------------------
free energy TOTEN = -11.54447573 eV
energy without entropy = -11.54447573
----------------------------------------- Iteration 3( 41) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.22584E-05 rms(broyden)= 0.22576E-05
rms(prec ) = 0.22858E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8321
4.0135 3.0948 2.8389 2.3571 2.3571 1.8358 1.4919 1.3635 0.8664 0.8664
1.0421 1.0421 0.9439 0.9439 0.7303 0.7303 0.7142 0.5951 0.4303 0.4303
0.5016 0.5016 0.3396 0.3396 0.2728 0.2728 0.0913 0.0913 0.0145 0.2525
0.1864 0.1864 0.0348 0.0536 0.0739 0.0818 0.1572 0.1572 0.1556
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32063370
-V(xc)+E(xc) XCENC = 1.37927806
PAW double counting = 5.42113232 -5.41576048
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60849186
---------------------------------------------------
free energy TOTEN = -11.54447566 eV
energy without entropy = -11.54447566
----------------------------------------- Iteration 3( 42) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.18372E-05 rms(broyden)= 0.18366E-05
rms(prec ) = 0.18519E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8357
4.0682 3.1146 2.8467 2.3634 2.3634 1.8099 1.5028 1.1326 1.1326 1.3389
1.0289 1.0289 0.9735 0.9735 0.7137 0.7138 0.7138 0.6112 0.4422 0.4422
0.4161 0.4161 0.4484 0.4484 0.2584 0.2584 0.0913 0.0913 0.2925 0.0145
0.2347 0.2347 0.0348 0.0536 0.0739 0.0826 0.1682 0.1682 0.1448 0.1827
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32063368
-V(xc)+E(xc) XCENC = 1.37927807
PAW double counting = 5.42113350 -5.41576166
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60849169
---------------------------------------------------
free energy TOTEN = -11.54447546 eV
energy without entropy = -11.54447546
----------------------------------------- Iteration 3( 43) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.22619E-05 rms(broyden)= 0.22614E-05
rms(prec ) = 0.22922E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8152
4.0664 3.1145 2.8474 2.3623 2.3623 1.8105 1.5029 1.3397 1.1210 1.1210
1.0300 1.0300 0.9721 0.9721 0.7138 0.7127 0.7127 0.6117 0.4407 0.4407
0.4147 0.4147 0.4452 0.4452 0.2588 0.2588 0.0913 0.0913 0.3019 0.0273
0.0145 0.2317 0.2317 0.0348 0.0536 0.0739 0.0825 0.1688 0.1688 0.1844
0.1449
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32063371
-V(xc)+E(xc) XCENC = 1.37927810
PAW double counting = 5.42113279 -5.41576097
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60849198
---------------------------------------------------
free energy TOTEN = -11.54447576 eV
energy without entropy = -11.54447576
----------------------------------------- Iteration 3( 44) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.18694E-05 rms(broyden)= 0.18689E-05
rms(prec ) = 0.18894E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8124
4.0493 3.1204 2.8424 2.3571 2.3571 1.8106 1.5058 1.2598 1.2598 1.3443
1.0321 1.0321 0.9707 0.9707 0.7089 0.7089 0.7153 0.6176 0.4515 0.4515
0.4169 0.4169 0.4608 0.4608 0.2577 0.2577 0.2328 0.2328 0.3098 0.0913
0.0913 0.0145 0.1955 0.1955 0.1981 0.1678 0.1678 0.1421 0.0348 0.0824
0.0739 0.0536
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32063371
-V(xc)+E(xc) XCENC = 1.37927809
PAW double counting = 5.42113243 -5.41576060
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60849266
---------------------------------------------------
free energy TOTEN = -11.54447645 eV
energy without entropy = -11.54447645
----------------------------------------- Iteration 3( 45) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.22009E-05 rms(broyden)= 0.22004E-05
rms(prec ) = 0.22321E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8113
4.0645 3.1181 2.8330 2.3612 2.3612 1.8100 1.4017 1.4017 1.4996 1.3462
1.0357 1.0357 0.9622 0.9622 0.7276 0.7276 0.7144 0.4789 0.4789 0.6098
0.4533 0.4533 0.4857 0.4857 0.2649 0.2649 0.3075 0.3075 0.0913 0.0913
0.2985 0.0145 0.2024 0.2024 0.1957 0.1751 0.1751 0.0348 0.0960 0.0822
0.0739 0.0536 0.1454
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32063370
-V(xc)+E(xc) XCENC = 1.37927807
PAW double counting = 5.42113238 -5.41576054
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60849315
---------------------------------------------------
free energy TOTEN = -11.54447694 eV
energy without entropy = -11.54447694
----------------------------------------- Iteration 3( 46) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.18638E-05 rms(broyden)= 0.18631E-05
rms(prec ) = 0.18830E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8167
4.0426 3.1278 2.8281 2.3771 2.3771 1.6823 1.6823 1.7833 1.4903 1.3203
1.0037 1.0037 0.9918 0.9918 0.7382 0.7382 0.7139 0.5030 0.5030 0.6177
0.5108 0.5108 0.4571 0.3771 0.3771 0.2640 0.2640 0.3550 0.3550 0.0913
0.0913 0.2599 0.2599 0.0145 0.1758 0.1758 0.1869 0.1869 0.1484 0.1111
0.0348 0.0823 0.0739 0.0536
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32063370
-V(xc)+E(xc) XCENC = 1.37927807
PAW double counting = 5.42113199 -5.41576016
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60849280
---------------------------------------------------
free energy TOTEN = -11.54447660 eV
energy without entropy = -11.54447660
----------------------------------------- Iteration 3( 47) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.22184E-05 rms(broyden)= 0.22178E-05
rms(prec ) = 0.22485E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7778
3.8163 3.0121 2.8371 2.3543 2.3543 1.8403 1.8403 1.7084 1.4099 0.9015
0.9015 0.8398 0.5075 0.5075 0.5352 0.5352 0.5570 0.3837 0.3837 0.4317
0.4317 0.2583 0.2583 0.3477 0.2933 0.2933 0.0907 0.0907 0.0151 0.2080
0.1871 0.1871 0.1605 0.1605 0.0325 0.0941 0.0941 0.0549 0.0974 0.0974
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32063371
-V(xc)+E(xc) XCENC = 1.37927804
PAW double counting = 5.42113126 -5.41575942
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60849311
---------------------------------------------------
free energy TOTEN = -11.54447695 eV
energy without entropy = -11.54447695
----------------------------------------- Iteration 3( 48) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.18633E-05 rms(broyden)= 0.18628E-05
rms(prec ) = 0.18856E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7765
3.6913 3.0160 2.8708 2.3112 2.3112 1.9231 1.9231 1.7044 1.4197 0.9254
0.9254 0.8415 0.5864 0.5864 0.4929 0.4929 0.4815 0.4815 0.5109 0.4462
0.4462 0.4083 0.3397 0.3397 0.2582 0.2582 0.3045 0.0927 0.0927 0.0155
0.1700 0.1700 0.1882 0.1882 0.0319 0.0549 0.0945 0.0945 0.1486 0.0986
0.0986
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32063379
-V(xc)+E(xc) XCENC = 1.37927810
PAW double counting = 5.42112862 -5.41575678
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60849192
---------------------------------------------------
free energy TOTEN = -11.54447578 eV
energy without entropy = -11.54447578
----------------------------------------- Iteration 3( 49) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.20595E-05 rms(broyden)= 0.20589E-05
rms(prec ) = 0.20793E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7792
3.6717 3.0544 2.9036 2.3422 2.3422 1.9145 1.9145 1.6980 1.4023 1.0347
1.0347 0.8531 0.6312 0.6312 0.4921 0.4921 0.5529 0.5529 0.5707 0.4323
0.4323 0.3706 0.3706 0.2581 0.2581 0.3495 0.3216 0.3216 0.0917 0.0917
0.0153 0.1859 0.1859 0.1664 0.1664 0.1513 0.0925 0.0925 0.0312 0.0976
0.0976 0.0547
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32063386
-V(xc)+E(xc) XCENC = 1.37927811
PAW double counting = 5.42112565 -5.41575381
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60849128
---------------------------------------------------
free energy TOTEN = -11.54447518 eV
energy without entropy = -11.54447518
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 3 : 0.061 -0.110 24.108
dielectric tensor component 3 : 0.022 -0.039 9.589
--------------------------------------------------------------------------------------------------------
PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (e Angst)
-----------------------------------------------------------------------------
-0.07831 0.00000 -0.00692 ( 0.00026 0.00000 0.00022)
0.00000 0.04015 0.00000 ( 0.00000 0.00117 0.00000)
-0.00689 0.00000 0.04464 ( 0.00022 0.00000 -0.00001)
PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (C/m^2)
-----------------------------------------------------------------------------
-0.00247 0.00000 -0.00022
0.00000 0.00127 0.00000
-0.00022 0.00000 0.00141
POSITION DIRECTION 3 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.51317 5.36919 5.56779 -2.06032 0.05671 -4.14948 ( 0.82155 6.00000)
2.07020 4.67217 2.03869 2.04192 -0.06029 -4.14206 ( 0.82156 6.00000)
5.65357 0.34851 1.49040 -2.08941 -0.06467 -4.16392 ( 0.82149 6.00000)
5.09654 9.69285 5.01949 2.07194 0.05429 -4.15943 ( 0.82154 6.00000)
5.65357 4.67217 1.49040 -2.08941 0.06467 -4.16392 ( 0.82149 6.00000)
5.09654 5.36919 5.01949 2.07194 -0.05429 -4.15943 ( 0.82154 6.00000)
1.51317 9.69285 5.56779 -2.06032 -0.05671 -4.14948 ( 0.82155 6.00000)
2.07020 0.34851 2.03869 2.04192 0.06029 -4.14206 ( 0.82156 6.00000)
7.11856 2.51034 3.98833 0.01085 0.00000 -2.19646 ( 0.82226 6.00000)
3.63155 7.53102 0.45924 -0.02286 0.00000 -2.21019 ( 0.82228 6.00000)
0.04818 7.53102 3.06986 0.01802 0.00000 -2.21090 ( 0.82230 6.00000)
3.53519 2.51034 6.59895 -0.01773 0.00000 -2.20334 ( 0.82241 6.00000)
0.00000 0.00000 3.52909 -0.84032 -1.12338 7.79720 ( -0.29206 12.00000)
3.58337 0.00000 0.00000 0.86986 1.12205 7.79592 ( -0.29210 12.00000)
0.00000 5.02068 3.52909 -0.84032 1.12338 7.79720 ( -0.29206 12.00000)
3.58337 5.02068 0.00000 0.86986 -1.12205 7.79592 ( -0.29210 12.00000)
0.41256 2.51034 0.08055 -0.20230 0.00000 2.71067 ( 1.67424 10.00000)
3.23081 7.53102 3.60964 0.22693 0.00000 2.73306 ( 1.67365 10.00000)
6.81418 7.53102 6.97764 -0.22425 0.00000 2.72804 ( 1.67357 10.00000)
3.93593 2.51034 3.44855 0.22410 0.00000 2.72634 ( 1.67358 10.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): 0.00010 0.00000 0.03368
--------------------------------------------------------------------------------------------------------
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 2 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
The point group associated with its full space group is C_1h.
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 2 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_1h.
Subroutine INISYM returns: Found 2 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)
------------------------------------------------------
9.984849 0.000000 0.021694
0.000000 9.747365 0.000000
0.021709 0.000000 9.588589
------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
The point group associated with its full space group is C_1h.
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 2 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_1h.
Subroutine INISYM returns: Found 2 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
--------------------------------------------------------------------------------------------------------
MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)
------------------------------------------------------
9.984849 0.000000 0.021694
0.000000 9.747365 0.000000
0.021709 0.000000 9.588589
------------------------------------------------------
PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (e Angst)
XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------
x -0.07165 -0.01443 0.02898 0.00000 0.00000 -0.01453
y 0.00000 0.00000 0.00000 -0.03607 -0.01618 0.00000
z -0.07831 0.04015 0.04464 0.00000 0.00000 -0.00692
PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (C/m^2)
XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------
x -0.00226 -0.00046 0.00091 0.00000 0.00000 -0.00046
y 0.00000 0.00000 0.00000 -0.00114 -0.00051 0.00000
z -0.00247 0.00127 0.00141 0.00000 0.00000 -0.00022
BORN EFFECTIVE CHARGES (including local field effects) (in |e|, cummulative output)
---------------------------------------------------------------------------------
ion 1
1 -4.38340 0.05244 -2.13635
2 0.07198 -2.15042 0.00065
3 -2.06032 0.05671 -4.15117
ion 2
1 -4.37918 0.04870 2.12637
2 0.06780 -2.15052 0.00104
3 2.04191 -0.06029 -4.14375
ion 3
1 -4.41310 -0.04197 -2.14705
2 -0.07131 -2.12800 -0.01781
3 -2.08941 -0.06467 -4.16560
ion 4
1 -4.38685 -0.04415 2.12465
2 -0.07564 -2.14159 0.00639
3 2.07193 0.05429 -4.16111
ion 5
1 -4.41310 0.04197 -2.14705
2 0.07131 -2.12800 0.01781
3 -2.08941 0.06467 -4.16560
ion 6
1 -4.38685 0.04415 2.12465
2 0.07564 -2.14159 -0.00639
3 2.07193 -0.05429 -4.16111
ion 7
1 -4.38340 -0.05244 -2.13635
2 -0.07198 -2.15042 -0.00065
3 -2.06032 -0.05671 -4.15117
ion 8
1 -4.37918 -0.04870 2.12637
2 -0.06780 -2.15052 -0.00104
3 2.04191 0.06029 -4.14375
ion 9
1 -1.96326 0.00000 -0.22038
2 0.00000 -6.47705 0.00000
3 0.01084 0.00000 -2.19814
ion 10
1 -1.95253 0.00000 0.19950
2 0.00000 -6.45696 0.00000
3 -0.02286 0.00000 -2.21187
ion 11
1 -1.95641 0.00000 -0.20413
2 0.00000 -6.45371 0.00000
3 0.01802 0.00000 -2.21259
ion 12
1 -1.95201 0.00000 0.20707
2 0.00000 -6.42918 0.00000
3 -0.01773 0.00000 -2.20502
ion 13
1 8.04079 -0.03052 0.68720
2 -0.04942 8.05892 0.84059
3 -0.84032 -1.12338 7.79552
ion 14
1 8.04416 -0.05641 -0.64470
2 -0.07684 8.03300 -0.82520
3 0.86985 1.12205 7.79424
ion 15
1 8.04079 0.03052 0.68720
2 0.04942 8.05892 -0.84059
3 -0.84032 1.12338 7.79552
ion 16
1 8.04416 0.05641 -0.64470
2 0.07684 8.03300 0.82520
3 0.86985 -1.12205 7.79424
ion 17
1 2.67828 0.00000 -0.19953
2 0.00000 2.67936 0.00000
3 -0.20231 0.00000 2.70899
ion 18
1 2.70037 0.00000 0.20325
2 0.00000 2.69586 0.00000
3 0.22692 0.00000 2.73138
ion 19
1 2.70063 0.00000 -0.20635
2 0.00000 2.69550 0.00000
3 -0.22426 0.00000 2.72635
ion 20
1 2.70007 0.00000 0.20032
2 0.00000 2.70341 0.00000
3 0.22410 0.00000 2.72465
--------------------------------------------------------------------------------------------------------
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 1.154 2.111 0.011 3.276
2 1.154 2.111 0.011 3.276
3 1.154 2.109 0.011 3.274
4 1.154 2.111 0.011 3.275
5 1.154 2.109 0.011 3.274
6 1.154 2.111 0.011 3.275
7 1.154 2.111 0.011 3.276
8 1.154 2.112 0.011 3.276
9 1.155 2.115 0.011 3.281
10 1.155 2.115 0.011 3.281
11 1.155 2.115 0.011 3.281
12 1.155 2.117 0.011 3.283
13 2.095 5.990 1.441 9.525
14 2.095 5.990 1.441 9.526
15 2.095 5.990 1.441 9.525
16 2.095 5.990 1.441 9.526
17 2.019 5.844 0.485 8.349
18 2.018 5.842 0.479 8.339
19 2.018 5.842 0.478 8.339
20 2.018 5.842 0.478 8.339
--------------------------------------------------
tot 30.30 72.68 7.81 110.80
total amount of memory used by VASP MPI-rank0 79041. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 43581. kBytes
fftplans : 307. kBytes
grid : 1566. kBytes
one-center: 311. kBytes
wavefun : 3276. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 527.691
User time (sec): 523.880
System time (sec): 3.811
Elapsed time (sec): 539.211
Maximum memory used (kb): 166464.
Average memory used (kb): N/A
Minor page faults: 31995
Major page faults: 57
Voluntary context switches: 154216