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 23:36:56
running on 64 total cores
distrk: each k-point on 64 cores, 1 groups
distr: one band on NCORE= 1 cores, 64 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 258.689
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-06
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
LEPSILON = .TRUE.
NELM = 60
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 0
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.02 1.45 1.98
NPAR = 64
POTCAR: PAW_PBE S 06Sep2000
POTCAR: PAW_PBE Zr_sv 04Jan2005
POTCAR: PAW_PBE Ba_sv 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| For optimal performance we recommend to set |
| NCORE = 2 up to number-of-cores-per-socket |
| NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
| This setting can greatly improve the performance of VASP for DFT. |
| The default, NCORE=1 might be grossly inefficient on modern |
| multi-core architectures or massively parallel machines. Do your |
| own testing! More info at https://www.vasp.at/wiki/index.php/NCORE |
| Unfortunately you need to use the default for GW and RPA |
| calculations (for HF NCORE is supported but not extensively tested |
| yet). |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE S 06Sep2000
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Zr_sv 04Jan2005
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE Ba_sv 06Sep2000
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE S 06Sep2000 :
energy of atom 1 EATOM= -276.8230
kinetic energy error for atom= 0.0263 (will be added to EATOM!!)
PAW_PBE Zr_sv 04Jan2005 :
energy of atom 2 EATOM=-1284.2219
kinetic energy error for atom= 0.0628 (will be added to EATOM!!)
PAW_PBE Ba_sv 06Sep2000 :
energy of atom 3 EATOM= -700.8560
kinetic energy error for atom= 0.0063 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.211 0.535 0.789- 15 2.56 16 2.57 19 3.18 18 3.38 17 3.46
2 0.289 0.465 0.289- 16 2.56 15 2.57 20 3.18 17 3.38 18 3.46
3 0.789 0.035 0.211- 13 2.56 14 2.57 17 3.18 20 3.38 19 3.46
4 0.711 0.965 0.711- 14 2.56 13 2.57 18 3.18 19 3.38 20 3.46
5 0.789 0.465 0.211- 15 2.56 16 2.57 17 3.18 20 3.38 19 3.46
6 0.711 0.535 0.711- 16 2.56 15 2.57 18 3.18 19 3.38 20 3.46
7 0.211 0.965 0.789- 13 2.56 14 2.57 19 3.18 18 3.38 17 3.46
8 0.289 0.035 0.289- 14 2.56 13 2.57 20 3.18 17 3.38 18 3.46
9 0.985 0.250 0.565- 13 2.55 15 2.55 20 3.17 17 3.18
10 0.507 0.750 0.065- 14 2.55 16 2.55 18 3.18 19 3.23
11 0.007 0.750 0.435- 13 2.55 15 2.55 19 3.18 18 3.23
12 0.493 0.250 0.935- 14 2.55 16 2.55 20 3.18 17 3.23
13 0.000 0.000 0.500- 11 2.55 9 2.55 3 2.56 7 2.56 4 2.57 8 2.57 18 4.09 20 4.09
14 0.500 0.000 0.000- 10 2.55 12 2.55 4 2.56 8 2.56 7 2.57 3 2.57 17 4.09 19 4.09
15 0.000 0.500 0.500- 11 2.55 9 2.55 1 2.56 5 2.56 2 2.57 6 2.57 18 4.09 20 4.09
16 0.500 0.500 0.000- 10 2.55 12 2.55 2 2.56 6 2.56 5 2.57 1 2.57 17 4.09 19 4.09
17 0.049 0.250 0.011- 9 3.18 5 3.18 3 3.18 12 3.23 2 3.38 8 3.38 7 3.46 1 3.46
14 4.09 16 4.09
18 0.451 0.750 0.511- 10 3.18 6 3.18 4 3.18 11 3.23 1 3.38 7 3.38 2 3.46 8 3.46
13 4.09 15 4.09
19 0.951 0.750 0.989- 11 3.18 7 3.18 1 3.18 10 3.23 6 3.38 4 3.38 3 3.46 5 3.46
14 4.09 16 4.09
20 0.549 0.250 0.489- 9 3.17 12 3.18 2 3.18 8 3.18 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
0.984904940 0.250000000 0.565064560
0.506723060 0.750000000 0.065064560
0.006723060 0.750000000 0.434935440
0.493276940 0.250000000 0.934935440
0.000000000 0.000000000 0.500000000
0.500000000 0.000000000 0.000000000
0.000000000 0.500000000 0.500000000
0.500000000 0.500000000 0.000000000
0.049194470 0.250000000 0.011411640
0.450805530 0.750000000 0.511411640
0.950805530 0.750000000 0.988588360
0.549194470 0.250000000 0.488588360
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 4 3 4
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.034883359 0.000000000 0.000000000 0.250000000 0.000000000 0.000000000
0.000000000 0.033196040 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.035419866 0.000000000 0.000000000 0.250000000
Length of vectors
0.034883359 0.033196040 0.035419866
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 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
0.98490494 0.25000000 0.56506456
0.50672306 0.75000000 0.06506456
0.00672306 0.75000000 0.43493544
0.49327694 0.25000000 0.93493544
0.00000000 0.00000000 0.50000000
0.50000000 0.00000000 0.00000000
0.00000000 0.50000000 0.50000000
0.50000000 0.50000000 0.00000000
0.04919447 0.25000000 0.01141164
0.45080553 0.75000000 0.51141164
0.95080553 0.75000000 0.98858836
0.54919447 0.25000000 0.48858836
position of ions in cartesian coordinates (Angst):
1.51316777 5.36918811 5.56778639
2.07020272 4.67217023 2.03869346
5.65357321 0.34850894 1.49039947
5.09653826 9.69284940 5.01949240
5.65357321 4.67217023 1.49039947
5.09653826 5.36918811 5.01949240
1.51316777 9.69284940 5.56778639
2.07020272 0.34850894 2.03869346
7.05855859 2.51033959 3.98833069
3.63155292 7.53101875 0.45923776
0.04818243 7.53101875 3.06985517
3.53518806 2.51033959 6.59894810
0.00000000 0.00000000 3.52909293
3.58337049 0.00000000 0.00000000
0.00000000 5.02067917 3.52909293
3.58337049 5.02067917 0.00000000
0.35256402 2.51033959 0.08054548
3.23080647 7.53101875 3.60963841
6.81417696 7.53101875 6.97764038
3.93593451 2.51033959 3.44854745
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 4831
k-point 2 : 0.2500 0.0000 0.0000 plane waves: 4797
k-point 3 : 0.5000 0.0000 0.0000 plane waves: 4778
k-point 4 : 0.0000 0.3333 0.0000 plane waves: 4806
k-point 5 : 0.2500 0.3333 0.0000 plane waves: 4800
k-point 6 : 0.5000 0.3333 0.0000 plane waves: 4806
k-point 7 : 0.0000 0.0000 0.2500 plane waves: 4789
k-point 8 : 0.2500 0.0000 0.2500 plane waves: 4804
k-point 9 : -0.2500 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) : 0.6050157E+03 (-0.5418020E+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 = -9039.82450905
-Hartree energ DENC = -2177.37441786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.36448405
PAW double counting = 8695.42488641 -8570.76087583
entropy T*S EENTRO = -0.00703405
eigenvalues EBANDS = -575.66546783
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 605.01568760 eV
energy without entropy = 605.02272165 energy(sigma->0) = 605.01920462
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7552
total energy-change (2. order) :-0.7041591E+03 (-0.6936151E+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 = -9039.82450905
-Hartree energ DENC = -2177.37441786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.36448405
PAW double counting = 8695.42488641 -8570.76087583
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1279.83158643
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.14339695 eV
energy without entropy = -99.14339695 energy(sigma->0) = -99.14339695
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10112
total energy-change (2. order) :-0.4014609E+02 (-0.4008708E+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 = -9039.82450905
-Hartree energ DENC = -2177.37441786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.36448405
PAW double counting = 8695.42488641 -8570.76087583
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1319.97767636
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.28948688 eV
energy without entropy = -139.28948688 energy(sigma->0) = -139.28948688
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7168
total energy-change (2. order) :-0.3520857E+00 (-0.3520646E+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 = -9039.82450905
-Hartree energ DENC = -2177.37441786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.36448405
PAW double counting = 8695.42488641 -8570.76087583
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1320.32976201
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.64157253 eV
energy without entropy = -139.64157253 energy(sigma->0) = -139.64157253
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8768
total energy-change (2. order) :-0.6041768E-02 (-0.6041714E-02)
number of electron 160.0000230 magnetization
augmentation part -16.1315623 magnetization
Broyden mixing:
rms(total) = 0.31133E+01 rms(broyden)= 0.31130E+01
rms(prec ) = 0.36137E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9039.82450905
-Hartree energ DENC = -2177.37441786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.36448405
PAW double counting = 8695.42488641 -8570.76087583
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1320.33580378
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.64761430 eV
energy without entropy = -139.64761430 energy(sigma->0) = -139.64761430
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6208
total energy-change (2. order) : 0.1192627E+02 (-0.3272093E+01)
number of electron 160.0000216 magnetization
augmentation part -15.2632107 magnetization
Broyden mixing:
rms(total) = 0.15962E+01 rms(broyden)= 0.15961E+01
rms(prec ) = 0.16425E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4363
1.4363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9039.82450905
-Hartree energ DENC = -2114.96509866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 447.04058563
PAW double counting = 10938.82725479 -10829.56146820
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.09673499
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.72134872 eV
energy without entropy = -127.72134872 energy(sigma->0) = -127.72134872
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8576
total energy-change (2. order) :-0.3446670E-01 (-0.2666556E+00)
number of electron 160.0000210 magnetization
augmentation part -15.3008580 magnetization
Broyden mixing:
rms(total) = 0.87475E+00 rms(broyden)= 0.87463E+00
rms(prec ) = 0.90049E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8323
1.2144 2.4502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9039.82450905
-Hartree energ DENC = -2105.13131214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 447.63504280
PAW double counting = 13430.79679827 -13324.40485514
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1363.68560190
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.75581542 eV
energy without entropy = -127.75581542 energy(sigma->0) = -127.75581542
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6016
total energy-change (2. order) :-0.6813754E-01 (-0.8438895E-01)
number of electron 160.0000211 magnetization
augmentation part -15.4893627 magnetization
Broyden mixing:
rms(total) = 0.15419E+00 rms(broyden)= 0.15413E+00
rms(prec ) = 0.20997E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4971
2.3761 1.0576 1.0576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9039.82450905
-Hartree energ DENC = -2117.78916491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.73098337
PAW double counting = 16315.22186086 -16205.49755332
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1355.52419167
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.82395296 eV
energy without entropy = -127.82395296 energy(sigma->0) = -127.82395296
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7424
total energy-change (2. order) : 0.5370823E-01 (-0.3021298E-01)
number of electron 160.0000210 magnetization
augmentation part -15.3727637 magnetization
Broyden mixing:
rms(total) = 0.48749E-01 rms(broyden)= 0.48724E-01
rms(prec ) = 0.59360E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4004
2.2610 1.3713 0.9847 0.9847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9039.82450905
-Hartree energ DENC = -2112.80363289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.75620662
PAW double counting = 16166.31088383 -16057.63363349
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1359.43418150
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.77024473 eV
energy without entropy = -127.77024473 energy(sigma->0) = -127.77024473
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6976
total energy-change (2. order) :-0.3950552E-03 (-0.1882772E-02)
number of electron 160.0000210 magnetization
augmentation part -15.4003841 magnetization
Broyden mixing:
rms(total) = 0.22189E-01 rms(broyden)= 0.22183E-01
rms(prec ) = 0.27889E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5684
2.6525 2.2798 1.0561 1.0561 0.7975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9039.82450905
-Hartree energ DENC = -2115.16956824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.83502679
PAW double counting = 16094.02752288 -15984.92511126
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1357.57262266
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.77063979 eV
energy without entropy = -127.77063979 energy(sigma->0) = -127.77063979
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7360
total energy-change (2. order) :-0.2003372E-02 (-0.2969305E-03)
number of electron 160.0000210 magnetization
augmentation part -15.3949483 magnetization
Broyden mixing:
rms(total) = 0.13308E-01 rms(broyden)= 0.13307E-01
rms(prec ) = 0.15547E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4955
2.5665 2.3144 1.2627 1.0608 0.8843 0.8843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9039.82450905
-Hartree energ DENC = -2116.54058611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.96950315
PAW double counting = 16112.24359137 -16002.82979704
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.64946723
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.77264316 eV
energy without entropy = -127.77264316 energy(sigma->0) = -127.77264316
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7616
total energy-change (2. order) : 0.7510065E-04 (-0.7176647E-04)
number of electron 160.0000210 magnetization
augmentation part -15.3880273 magnetization
Broyden mixing:
rms(total) = 0.35075E-02 rms(broyden)= 0.35062E-02
rms(prec ) = 0.38714E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5598
2.6322 2.6322 1.4384 1.4384 0.9795 0.9795 0.8181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9039.82450905
-Hartree energ DENC = -2116.16541653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.96112240
PAW double counting = 16101.89222480 -15992.57323752
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.92137390
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.77256806 eV
energy without entropy = -127.77256806 energy(sigma->0) = -127.77256806
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7488
total energy-change (2. order) :-0.5035497E-04 (-0.9517751E-05)
number of electron 160.0000210 magnetization
augmentation part -15.3895432 magnetization
Broyden mixing:
rms(total) = 0.29904E-02 rms(broyden)= 0.29904E-02
rms(prec ) = 0.35985E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5375
2.8768 2.2966 1.8825 1.2585 1.2585 0.8860 0.9206 0.9206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9039.82450905
-Hartree energ DENC = -2116.29069756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.96531049
PAW double counting = 16087.88280345 -15978.56143899
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.80270851
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.77261841 eV
energy without entropy = -127.77261841 energy(sigma->0) = -127.77261841
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7488
total energy-change (2. order) : 0.3033838E-05 (-0.5688792E-05)
number of electron 160.0000210 magnetization
augmentation part -15.3879945 magnetization
Broyden mixing:
rms(total) = 0.67742E-03 rms(broyden)= 0.67714E-03
rms(prec ) = 0.81607E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5828
3.0587 2.5648 1.8209 1.4499 1.4499 1.1802 0.9083 0.9062 0.9062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9039.82450905
-Hartree energ DENC = -2116.20152353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.96678250
PAW double counting = 16094.45618501 -15985.15965375
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.86851831
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.77261538 eV
energy without entropy = -127.77261538 energy(sigma->0) = -127.77261538
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7552
total energy-change (2. order) :-0.1694370E-06 (-0.5185151E-06)
number of electron 160.0000210 magnetization
augmentation part -15.3879945 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9039.82450905
-Hartree energ DENC = -2116.23094589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.96777419
PAW double counting = 16093.19460663 -15983.89645210
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.84171109
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.77261555 eV
energy without entropy = -127.77261555 energy(sigma->0) = -127.77261555
--------------------------------------------------------------------------------------------------------
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 -86.4270 2 -86.4269 3 -86.4164 4 -86.4151 5 -86.4164
6 -86.4151 7 -86.4270 8 -86.4269 9 -86.4339 10 -86.4370
11 -86.4379 12 -86.4353 13 -80.3353 14 -80.3332 15 -80.3353
16 -80.3332 17 -35.0247 18 -35.0194 19 -35.0199 20 -34.9918
E-fermi : 3.9350 XC(G=0): -9.4172 alpha+bet :-11.1188
Fermi energy: 3.9350443325
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -45.3219 2.00000
2 -45.3217 2.00000
3 -45.3199 2.00000
4 -45.3197 2.00000
5 -23.3783 2.00000
6 -23.3752 2.00000
7 -23.3729 2.00000
8 -23.3723 2.00000
9 -23.3632 2.00000
10 -23.3629 2.00000
11 -23.3595 2.00000
12 -23.3579 2.00000
13 -23.3571 2.00000
14 -23.3561 2.00000
15 -23.3472 2.00000
16 -23.3465 2.00000
17 -22.8191 2.00000
18 -22.8140 2.00000
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41 -7.0471 2.00000
42 -7.0407 2.00000
43 -6.8911 2.00000
44 -6.8837 2.00000
45 -0.0644 2.00000
46 -0.0605 2.00000
47 0.1149 2.00000
48 0.1169 2.00000
49 0.5490 2.00000
50 0.5555 2.00000
51 0.5931 2.00000
52 0.6025 2.00000
53 0.9160 2.00000
54 0.9235 2.00000
55 1.1361 2.00000
56 1.1425 2.00000
57 1.1845 2.00000
58 1.1888 2.00000
59 1.2617 2.00000
60 1.2669 2.00000
61 1.4516 2.00000
62 1.4554 2.00000
63 1.5015 2.00000
64 1.5024 2.00000
65 1.8425 2.00000
66 1.8502 2.00000
67 2.1803 2.00000
68 2.1823 2.00000
69 2.6106 2.00000
70 2.6158 2.00000
71 2.6918 2.00000
72 2.6956 2.00000
73 2.7875 2.00000
74 2.7915 2.00000
75 2.9701 2.00000
76 2.9768 2.00000
77 3.0689 2.00000
78 3.0740 2.00000
79 3.4133 2.00000
80 3.4179 2.00000
81 5.4699 0.00000
82 5.4734 0.00000
83 6.0961 0.00000
84 6.1022 0.00000
85 6.1705 0.00000
86 6.1751 0.00000
87 6.3383 0.00000
88 6.3480 0.00000
89 6.4141 0.00000
90 6.4190 0.00000
91 6.5798 0.00000
92 6.5839 0.00000
93 7.7131 0.00000
94 7.7170 0.00000
95 7.9825 0.00000
96 7.9858 0.00000
97 8.2250 0.00000
98 8.2324 0.00000
99 8.5110 0.00000
100 8.5171 0.00000
101 8.7448 0.00000
102 8.7635 0.00000
103 8.8486 0.00000
104 8.8599 0.00000
105 9.0736 0.00000
106 9.0791 0.00000
107 9.3316 0.00000
108 9.3430 0.00000
109 9.4646 0.00000
110 9.4700 0.00000
111 9.5564 0.00000
112 9.5630 0.00000
113 9.8625 0.00000
114 9.8708 0.00000
115 10.0492 0.00000
116 10.0582 0.00000
117 10.2225 0.00000
118 10.2330 0.00000
119 10.3964 0.00000
120 10.4096 0.00000
121 11.1501 0.00000
122 11.1652 0.00000
123 11.4504 0.00000
124 11.4598 0.00000
125 11.7423 0.00000
126 11.7658 0.00000
127 11.8977 0.00000
128 11.9082 0.00000
k-point 20 : 0.5000 0.3333 0.5000
band No. band energies occupation
1 -45.3218 2.00000
2 -45.3216 2.00000
3 -45.3198 2.00000
4 -45.3197 2.00000
5 -23.3734 2.00000
6 -23.3723 2.00000
7 -23.3704 2.00000
8 -23.3701 2.00000
9 -23.3695 2.00000
10 -23.3691 2.00000
11 -23.3637 2.00000
12 -23.3620 2.00000
13 -23.3506 2.00000
14 -23.3503 2.00000
15 -23.3499 2.00000
16 -23.3495 2.00000
17 -22.8161 2.00000
18 -22.8117 2.00000
19 -22.8114 2.00000
20 -22.7877 2.00000
21 -8.8731 2.00000
22 -8.8658 2.00000
23 -8.6833 2.00000
24 -8.6761 2.00000
25 -8.4208 2.00000
26 -8.4127 2.00000
27 -8.2460 2.00000
28 -8.2373 2.00000
29 -8.0499 2.00000
30 -8.0486 2.00000
31 -8.0302 2.00000
32 -8.0292 2.00000
33 -7.5725 2.00000
34 -7.5698 2.00000
35 -7.4693 2.00000
36 -7.4634 2.00000
37 -7.2626 2.00000
38 -7.2601 2.00000
39 -7.1387 2.00000
40 -7.1309 2.00000
41 -6.9139 2.00000
42 -6.9076 2.00000
43 -6.9070 2.00000
44 -6.8941 2.00000
45 -0.1447 2.00000
46 -0.1414 2.00000
47 -0.0015 2.00000
48 0.0005 2.00000
49 0.3810 2.00000
50 0.3835 2.00000
51 0.5378 2.00000
52 0.5434 2.00000
53 0.9728 2.00000
54 0.9840 2.00000
55 1.0115 2.00000
56 1.0237 2.00000
57 1.2849 2.00000
58 1.2905 2.00000
59 1.4095 2.00000
60 1.4114 2.00000
61 1.6581 2.00000
62 1.6592 2.00000
63 1.8143 2.00000
64 1.8175 2.00000
65 1.9321 2.00000
66 1.9341 2.00000
67 2.2153 2.00000
68 2.2193 2.00000
69 2.3126 2.00000
70 2.3174 2.00000
71 2.5081 2.00000
72 2.5099 2.00000
73 2.8182 2.00000
74 2.8254 2.00000
75 2.8545 2.00000
76 2.8588 2.00000
77 2.9694 2.00000
78 2.9754 2.00000
79 3.4473 2.00000
80 3.4483 2.00000
81 5.3264 0.00000
82 5.3300 0.00000
83 6.1055 0.00000
84 6.1103 0.00000
85 6.1230 0.00000
86 6.1279 0.00000
87 6.2527 0.00000
88 6.2609 0.00000
89 6.6751 0.00000
90 6.6754 0.00000
91 6.7530 0.00000
92 6.7562 0.00000
93 7.5949 0.00000
94 7.5963 0.00000
95 7.7863 0.00000
96 7.7910 0.00000
97 8.4452 0.00000
98 8.4469 0.00000
99 8.5779 0.00000
100 8.5922 0.00000
101 8.7938 0.00000
102 8.8002 0.00000
103 9.0070 0.00000
104 9.0151 0.00000
105 9.1680 0.00000
106 9.1760 0.00000
107 9.3092 0.00000
108 9.3158 0.00000
109 9.3406 0.00000
110 9.3525 0.00000
111 9.8112 0.00000
112 9.8122 0.00000
113 10.0193 0.00000
114 10.0307 0.00000
115 10.1321 0.00000
116 10.1545 0.00000
117 10.3681 0.00000
118 10.3960 0.00000
119 10.4602 0.00000
120 10.4715 0.00000
121 11.4021 0.00000
122 11.4113 0.00000
123 11.4551 0.00000
124 11.4744 0.00000
125 11.4778 0.00000
126 11.5017 0.00000
127 11.7699 0.00000
128 11.7946 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
39.531 45.399 -0.002 -0.002 0.002 -0.002 -0.002 0.002
45.399 52.140 -0.002 -0.002 0.002 -0.003 -0.003 0.003
-0.002 -0.002 8.263 -0.000 -0.000 11.200 -0.001 -0.000
-0.002 -0.002 -0.000 8.266 0.004 -0.001 11.205 0.005
0.002 0.002 -0.000 0.004 8.267 -0.000 0.005 11.206
-0.002 -0.003 11.200 -0.001 -0.000 15.202 -0.001 -0.000
-0.002 -0.003 -0.001 11.205 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
9.154 -4.923 -0.152 -0.251 0.131 0.055 0.100 -0.048
-4.923 3.025 0.136 0.218 -0.117 -0.045 -0.080 0.039
-0.152 0.136 3.792 -0.000 -0.030 -1.054 0.009 0.012
-0.251 0.218 -0.000 4.339 0.553 0.009 -1.353 -0.303
0.131 -0.117 -0.030 0.553 4.356 0.012 -0.303 -1.363
0.055 -0.045 -1.054 0.009 0.012 0.314 -0.004 -0.006
0.100 -0.080 0.009 -1.353 -0.303 -0.004 0.450 0.137
-0.048 0.039 0.012 -0.303 -1.363 -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 -3047.40912 -2955.62606 -3036.81511 0.00000 0.00000 -0.54000
Hartree 688.04752 738.13578 690.04493 -0.00000 -0.00000 -0.91551
E(xc) -591.86516 -591.71497 -591.83878 0.00000 0.00000 0.00603
Local -515.59762 -657.68389 -527.79041 0.00000 0.00000 1.39319
n-local 708.34982 709.73306 709.47382 -0.12996 -0.05521 -0.01547
augment -226.20168 -226.22541 -226.48240 0.00000 0.00000 -0.00299
Kinetic 2417.66765 2416.23241 2415.82184 0.09034 -0.05184 0.18993
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.7454605 -1.8859445 -2.3229777 0.0000000 0.0000000 0.1151829
in kB -5.5057100 -5.9488392 -7.3273739 0.0000000 0.0000000 0.3633218
external PRESSURE = -6.2606411 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 258.69
volume of cell : 507.93
direct lattice vectors reciprocal lattice vectors
7.166740980 0.000000000 0.000000000 0.139533437 0.000000000 0.000000000
0.000000000 10.041358340 0.000000000 0.000000000 0.099588120 0.000000000
0.000000000 0.000000000 7.058185860 0.000000000 0.000000000 0.141679465
length of vectors
7.166740980 10.041358340 7.058185860 0.139533437 0.099588120 0.141679465
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.123E+02 -.121E+02 -.186E+02 -.126E+02 0.123E+02 0.187E+02 0.253E+00 -.275E+00 -.116E+00 0.141E-03 -.262E-03 -.150E-03
-.120E+02 0.132E+02 -.193E+02 0.122E+02 -.134E+02 0.194E+02 -.264E+00 0.215E+00 -.979E-01 -.130E-03 0.197E-03 -.138E-03
-.125E+02 -.122E+02 0.192E+02 0.127E+02 0.124E+02 -.193E+02 -.251E+00 -.278E+00 0.968E-01 -.136E-03 -.213E-03 0.142E-03
0.126E+02 0.133E+02 0.186E+02 -.128E+02 -.135E+02 -.187E+02 0.246E+00 0.219E+00 0.112E+00 0.116E-03 0.241E-03 0.154E-03
-.125E+02 0.122E+02 0.192E+02 0.127E+02 -.124E+02 -.193E+02 -.251E+00 0.278E+00 0.968E-01 -.136E-03 0.213E-03 0.142E-03
0.126E+02 -.133E+02 0.186E+02 -.128E+02 0.135E+02 -.187E+02 0.246E+00 -.219E+00 0.112E+00 0.116E-03 -.241E-03 0.154E-03
0.123E+02 0.121E+02 -.186E+02 -.126E+02 -.123E+02 0.187E+02 0.253E+00 0.275E+00 -.116E+00 0.141E-03 0.262E-03 -.150E-03
-.120E+02 -.132E+02 -.193E+02 0.122E+02 0.134E+02 0.194E+02 -.264E+00 -.215E+00 -.979E-01 -.130E-03 -.197E-03 -.138E-03
-.131E+02 0.340E-12 -.307E+02 0.130E+02 -.188E-13 0.309E+02 0.235E+00 0.000E+00 -.222E+00 0.129E-03 -.104E-12 -.115E-03
0.127E+02 -.356E-12 -.300E+02 -.127E+02 0.288E-14 0.303E+02 0.394E-01 0.000E+00 -.246E+00 -.498E-04 0.404E-13 -.117E-03
0.124E+02 0.188E-12 0.300E+02 -.124E+02 0.506E-14 -.303E+02 0.303E-01 0.000E+00 0.255E+00 -.345E-04 0.444E-13 0.110E-03
-.116E+02 0.939E-12 0.300E+02 0.116E+02 -.266E-14 -.302E+02 -.615E-01 0.000E+00 0.256E+00 0.109E-04 -.976E-13 0.105E-03
-.324E+01 -.340E+00 -.649E-01 0.319E+01 0.327E+00 0.588E-01 0.352E-01 0.145E-01 0.235E-02 0.370E-04 0.811E-04 0.148E-05
0.796E+00 0.349E-01 -.246E-01 -.755E+00 -.309E-01 0.122E-01 -.101E-01 -.130E-02 0.425E-02 -.205E-04 0.386E-04 -.132E-05
-.324E+01 0.340E+00 -.649E-01 0.319E+01 -.327E+00 0.588E-01 0.352E-01 -.145E-01 0.235E-02 0.370E-04 -.811E-04 0.148E-05
0.796E+00 -.349E-01 -.246E-01 -.755E+00 0.309E-01 0.122E-01 -.101E-01 0.130E-02 0.425E-02 -.205E-04 -.386E-04 -.132E-05
0.300E+02 0.285E-12 0.133E+02 -.296E+02 -.920E-14 -.133E+02 -.355E+00 0.000E+00 -.960E-01 -.807E-05 -.113E-12 -.174E-03
-.312E+02 0.351E-12 0.130E+02 0.308E+02 0.463E-14 -.129E+02 0.370E+00 0.000E+00 -.855E-01 0.373E-04 0.111E-12 -.152E-03
-.318E+02 0.134E-11 -.130E+02 0.314E+02 0.227E-13 0.129E+02 0.390E+00 0.000E+00 0.803E-01 0.537E-04 0.105E-12 0.156E-03
0.365E+02 0.123E-11 -.125E+02 -.360E+02 -.324E-13 0.124E+02 -.514E+00 0.000E+00 0.579E-01 -.113E-03 -.111E-12 0.163E-03
-----------------------------------------------------------------------------------------------
-.156E+00 0.908E-11 -.467E-02 0.142E-13 0.362E-13 -.355E-14 0.156E+00 -.651E-18 0.476E-02 0.410E-04 0.211E-12 -.623E-05
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.51317 5.36919 5.56779 0.011203 -0.055420 -0.028976
2.07020 4.67217 2.03869 -0.045609 0.021439 0.008677
5.65357 0.34851 1.49040 -0.028012 -0.051317 -0.004294
5.09654 9.69285 5.01949 0.006442 0.014593 0.027005
5.65357 4.67217 1.49040 -0.028012 0.051317 -0.004294
5.09654 5.36919 5.01949 0.006442 -0.014593 0.027005
1.51317 9.69285 5.56779 0.011203 0.055420 -0.028976
2.07020 0.34851 2.03869 -0.045609 -0.021439 0.008677
7.05856 2.51034 3.98833 0.178484 -0.000000 0.016988
3.63155 7.53102 0.45924 -0.019744 -0.000000 -0.007761
0.04818 7.53102 3.06986 -0.016813 -0.000000 0.012963
3.53519 2.51034 6.59895 0.003280 -0.000000 0.016681
0.00000 0.00000 3.52909 -0.018691 0.001433 -0.003767
3.58337 0.00000 0.00000 0.030876 0.002710 -0.008094
0.00000 5.02068 3.52909 -0.018691 -0.001433 -0.003767
3.58337 5.02068 0.00000 0.030876 -0.002710 -0.008094
0.35256 2.51034 0.08055 0.009019 -0.000000 -0.025506
3.23081 7.53102 3.60964 -0.011471 -0.000000 -0.012560
6.81418 7.53102 6.97764 -0.024017 -0.000000 0.014646
3.93593 2.51034 3.44855 -0.031155 -0.000000 0.003447
-----------------------------------------------------------------------------------
total drift: 0.000209 0.000000 0.000086
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -127.7726155498 eV
energy without entropy= -127.7726155498 energy(sigma->0) = -127.77261555
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response reoptimize wavefunctions
Linear response G [H, r] |phi>, progress :
Direction: 1
----------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
free energy TOTEN = -650.34856006 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
free energy TOTEN = -598.49515007 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
free energy TOTEN = -606.13684716 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.55783516 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.86330392 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.86890143 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.98940399 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.92515460 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.92666194 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.93764277 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.93851511 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.93826249 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.93908614 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.93925578 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.93885277 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.93863502 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.93913902 eV
---------------------------------------------------
------------------------ aborting loop because EDIFF is reached ----------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response G [H, r] |phi>, progress :
Direction: 2
----------------------------------------- Iteration 2( 1) ---------------------------------------
--------------------------------------------
free energy TOTEN = -640.53136228 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
--------------------------------------------
free energy TOTEN = -597.61079165 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
--------------------------------------------
free energy TOTEN = -605.44584732 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
--------------------------------------------
free energy TOTEN = -606.82513380 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.09673595 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.14373392 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.13731422 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.14036988 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 9) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.13853392 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 10) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.13803035 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 11) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.13780377 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 12) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.13770605 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 13) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.13789407 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 14) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.13765399 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 15) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.13788143 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 16) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.13757502 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 17) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.13787827 eV
---------------------------------------------------
------------------------ aborting loop because EDIFF is reached ----------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response G [H, r] |phi>, progress :
Direction: 3
----------------------------------------- Iteration 3( 1) ---------------------------------------
--------------------------------------------
free energy TOTEN = -649.35867056 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------
--------------------------------------------
free energy TOTEN = -597.83393062 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 3) ---------------------------------------
--------------------------------------------
free energy TOTEN = -605.47628087 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 4) ---------------------------------------
--------------------------------------------
free energy TOTEN = -606.75908230 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 5) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.03941689 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 6) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.08780931 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 7) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.09403352 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 8) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.10352670 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 9) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.10899822 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 10) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.11079171 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 11) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.11105253 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 12) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.11152927 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 13) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.11206649 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 14) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.11212055 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 15) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.11185420 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 16) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.11262072 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 17) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.11174602 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 = -11.83351431
---------------------------------------------------
free energy TOTEN = -11.83351431 eV
energy without entropy = -11.83351431
----------------------------------------- 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 = -13.42416052
---------------------------------------------------
free energy TOTEN = -13.42416052 eV
energy without entropy = -13.42416052
----------------------------------------- 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 = -13.48029878
---------------------------------------------------
free energy TOTEN = -13.48029878 eV
energy without entropy = -13.48029878
----------------------------------------- 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 = -13.48758611
---------------------------------------------------
free energy TOTEN = -13.48758611 eV
energy without entropy = -13.48758611
----------------------------------------- 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 = -13.48868691
---------------------------------------------------
free energy TOTEN = -13.48868691 eV
energy without entropy = -13.48868691
----------------------------------------- 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 = -13.48884558
---------------------------------------------------
free energy TOTEN = -13.48884558 eV
energy without entropy = -13.48884558
----------------------------------------- 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 = -13.48887494
---------------------------------------------------
free energy TOTEN = -13.48887494 eV
energy without entropy = -13.48887494
----------------------------------------- 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 = -13.48888095
---------------------------------------------------
free energy TOTEN = -13.48888095 eV
energy without entropy = -13.48888095
----------------------------------------- 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 = -13.48888265
---------------------------------------------------
free energy TOTEN = -13.48888265 eV
energy without entropy = -13.48888265
----------------------------------------- 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 = -13.48888305
---------------------------------------------------
free energy TOTEN = -13.48888305 eV
energy without entropy = -13.48888305
----------------------------------------- Iteration 1( 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 = -13.48888318
---------------------------------------------------
free energy TOTEN = -13.48888318 eV
energy without entropy = -13.48888318
----------------------------------------- Iteration 1( 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 = -13.48888322
---------------------------------------------------
free energy TOTEN = -13.48888322 eV
energy without entropy = -13.48888322
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 1 : 26.978 -0.125 -0.016
dielectric tensor component 1 : 10.611 -0.045 -0.006
--------------------------------------------------------------------------------------------------------
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 = -11.81087032
---------------------------------------------------
free energy TOTEN = -11.81087032 eV
energy without entropy = -11.81087032
----------------------------------------- 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 = -13.11201636
---------------------------------------------------
free energy TOTEN = -13.11201636 eV
energy without entropy = -13.11201636
----------------------------------------- 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 = -13.15889132
---------------------------------------------------
free energy TOTEN = -13.15889132 eV
energy without entropy = -13.15889132
----------------------------------------- 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 = -13.16554606
---------------------------------------------------
free energy TOTEN = -13.16554606 eV
energy without entropy = -13.16554606
----------------------------------------- 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 = -13.16646274
---------------------------------------------------
free energy TOTEN = -13.16646274 eV
energy without entropy = -13.16646274
----------------------------------------- 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 = -13.16662180
---------------------------------------------------
free energy TOTEN = -13.16662180 eV
energy without entropy = -13.16662180
----------------------------------------- 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 = -13.16665378
---------------------------------------------------
free energy TOTEN = -13.16665378 eV
energy without entropy = -13.16665378
----------------------------------------- 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 = -13.16666114
---------------------------------------------------
free energy TOTEN = -13.16666114 eV
energy without entropy = -13.16666114
----------------------------------------- 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 = -13.16666328
---------------------------------------------------
free energy TOTEN = -13.16666328 eV
energy without entropy = -13.16666328
----------------------------------------- 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 = -13.16666391
---------------------------------------------------
free energy TOTEN = -13.16666391 eV
energy without entropy = -13.16666391
----------------------------------------- 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 = -13.16666411
---------------------------------------------------
free energy TOTEN = -13.16666411 eV
energy without entropy = -13.16666411
----------------------------------------- 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 = -13.16666418
---------------------------------------------------
free energy TOTEN = -13.16666418 eV
energy without entropy = -13.16666418
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 2 : -0.125 26.333 -0.110
dielectric tensor component 2 : -0.045 10.381 -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 = -11.46809658
---------------------------------------------------
free energy TOTEN = -11.46809658 eV
energy without entropy = -11.46809658
----------------------------------------- Iteration 3( 2) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.98664161
---------------------------------------------------
free energy TOTEN = -12.98664161 eV
energy without entropy = -12.98664161
----------------------------------------- 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 = -13.03953131
---------------------------------------------------
free energy TOTEN = -13.03953131 eV
energy without entropy = -13.03953131
----------------------------------------- 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 = -13.04617390
---------------------------------------------------
free energy TOTEN = -13.04617390 eV
energy without entropy = -13.04617390
----------------------------------------- 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 = -13.04718320
---------------------------------------------------
free energy TOTEN = -13.04718320 eV
energy without entropy = -13.04718320
----------------------------------------- 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 = -13.04733658
---------------------------------------------------
free energy TOTEN = -13.04733658 eV
energy without entropy = -13.04733658
----------------------------------------- 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 = -13.04736488
---------------------------------------------------
free energy TOTEN = -13.04736488 eV
energy without entropy = -13.04736488
----------------------------------------- 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 = -13.04737152
---------------------------------------------------
free energy TOTEN = -13.04737152 eV
energy without entropy = -13.04737152
----------------------------------------- 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 = -13.04737328
---------------------------------------------------
free energy TOTEN = -13.04737328 eV
energy without entropy = -13.04737328
----------------------------------------- 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 = -13.04737376
---------------------------------------------------
free energy TOTEN = -13.04737376 eV
energy without entropy = -13.04737376
----------------------------------------- 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 = -13.04737390
---------------------------------------------------
free energy TOTEN = -13.04737390 eV
energy without entropy = -13.04737390
----------------------------------------- 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 = -13.04737394
---------------------------------------------------
free energy TOTEN = -13.04737394 eV
energy without entropy = -13.04737394
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 3 : -0.016 -0.110 26.095
dielectric tensor component 3 : -0.006 -0.039 10.296
--------------------------------------------------------------------------------------------------------
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)
------------------------------------------------------
10.610914 0.000000 -0.005823
0.000000 10.381314 0.000000
-0.005838 0.000000 10.296330
------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 = -11.83351431
---------------------------------------------------
free energy TOTEN = -11.83351431 eV
energy without entropy = -11.83351431
----------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.60297E+00 rms(broyden)= 0.60266E+00
rms(prec ) = 0.79013E+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 = -13.42416052
---------------------------------------------------
free energy TOTEN = -13.42416052 eV
energy without entropy = -13.42416052
----------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.30149E+00 rms(broyden)= 0.30146E+00
rms(prec ) = 0.37815E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7797
1.7797
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.34566242
-V(xc)+E(xc) XCENC = 0.24848813
PAW double counting = 1.41696384 -1.41747244
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.47459245
---------------------------------------------------
free energy TOTEN = -12.57227534 eV
energy without entropy = -12.57227534
----------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.10344E+00 rms(broyden)= 0.10338E+00
rms(prec ) = 0.12185E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0081
1.5924 2.4238
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.07678095
-V(xc)+E(xc) XCENC = 0.91884164
PAW double counting = 4.65515949 -4.65288365
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.06915083
---------------------------------------------------
free energy TOTEN = -12.22481430 eV
energy without entropy = -12.22481430
----------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.23038E-01 rms(broyden)= 0.22993E-01
rms(prec ) = 0.27698E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6553
0.9884 2.2546 1.7231
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.23540846
-V(xc)+E(xc) XCENC = 1.28567563
PAW double counting = 5.74607300 -5.74041067
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.18478781
---------------------------------------------------
free energy TOTEN = -12.12885830 eV
energy without entropy = -12.12885830
----------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.13170E-01 rms(broyden)= 0.13124E-01
rms(prec ) = 0.15033E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7256
2.6506 0.9759 1.8304 1.4455
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.27099137
-V(xc)+E(xc) XCENC = 1.33872196
PAW double counting = 5.60831682 -5.60263007
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.17923610
---------------------------------------------------
free energy TOTEN = -12.10581876 eV
energy without entropy = -12.10581876
----------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.59738E-02 rms(broyden)= 0.59471E-02
rms(prec ) = 0.63353E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7269
2.7221 2.3802 1.4848 1.2009 0.8467
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.29861111
-V(xc)+E(xc) XCENC = 1.39261237
PAW double counting = 5.49604539 -5.49025463
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19407417
---------------------------------------------------
free energy TOTEN = -12.09428215 eV
energy without entropy = -12.09428215
----------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.15871E-02 rms(broyden)= 0.15638E-02
rms(prec ) = 0.17631E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7133
2.9225 2.4515 1.5442 1.5442 1.0110 0.8065
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30314076
-V(xc)+E(xc) XCENC = 1.40273862
PAW double counting = 5.38185797 -5.37616642
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19446252
---------------------------------------------------
free energy TOTEN = -12.08917311 eV
energy without entropy = -12.08917311
----------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.49357E-03 rms(broyden)= 0.48076E-03
rms(prec ) = 0.56091E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6256
3.0677 2.4745 1.7355 1.4502 1.0807 0.8339 0.7367
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30543381
-V(xc)+E(xc) XCENC = 1.40660000
PAW double counting = 5.35727890 -5.35162624
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19569793
---------------------------------------------------
free energy TOTEN = -12.08887908 eV
energy without entropy = -12.08887908
----------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.37057E-03 rms(broyden)= 0.36777E-03
rms(prec ) = 0.38845E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6625
3.1024 2.4534 2.1899 1.4158 1.4158 1.0097 1.0097 0.7037
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30591945
-V(xc)+E(xc) XCENC = 1.40746569
PAW double counting = 5.35528462 -5.34963709
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19545357
---------------------------------------------------
free energy TOTEN = -12.08825980 eV
energy without entropy = -12.08825980
----------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.13975E-03 rms(broyden)= 0.13859E-03
rms(prec ) = 0.16578E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6616
3.2257 2.6388 2.4526 1.5954 1.4684 1.1162 0.9964 0.8136 0.6469
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30589229
-V(xc)+E(xc) XCENC = 1.40747578
PAW double counting = 5.36120104 -5.35555598
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19560291
---------------------------------------------------
free energy TOTEN = -12.08837436 eV
energy without entropy = -12.08837436
----------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.32137E-04 rms(broyden)= 0.31240E-04
rms(prec ) = 0.34907E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6181
3.1661 2.5721 2.5721 1.6895 1.4067 1.3420 1.0177 0.9168 0.8342 0.6643
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30578681
-V(xc)+E(xc) XCENC = 1.40746062
PAW double counting = 5.36288845 -5.35724416
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19568147
---------------------------------------------------
free energy TOTEN = -12.08836338 eV
energy without entropy = -12.08836338
----------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.29758E-04 rms(broyden)= 0.29573E-04
rms(prec ) = 0.33504E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5537
3.2498 2.6979 2.4368 1.7304 1.4646 1.3588 1.0682 0.9093 0.9093 0.7065
0.5597
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30575571
-V(xc)+E(xc) XCENC = 1.40742135
PAW double counting = 5.36362817 -5.35798341
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19565592
---------------------------------------------------
free energy TOTEN = -12.08834552 eV
energy without entropy = -12.08834552
----------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.11467E-04 rms(broyden)= 0.11360E-04
rms(prec ) = 0.12476E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5940
3.5433 2.8191 2.4510 2.0813 1.6223 1.4376 1.1521 0.9859 0.9859 0.8316
0.6727 0.5459
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30575344
-V(xc)+E(xc) XCENC = 1.40742693
PAW double counting = 5.36350641 -5.35786196
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19568577
---------------------------------------------------
free energy TOTEN = -12.08836783 eV
energy without entropy = -12.08836783
----------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.92768E-05 rms(broyden)= 0.92374E-05
rms(prec ) = 0.10073E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6117
3.6463 2.9728 2.6364 2.1913 1.7906 1.5053 1.2816 1.1498 0.9499 0.9499
0.7595 0.6486 0.4704
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30575131
-V(xc)+E(xc) XCENC = 1.40743021
PAW double counting = 5.36369079 -5.35804648
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19568426
---------------------------------------------------
free energy TOTEN = -12.08836105 eV
energy without entropy = -12.08836105
----------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.26083E-05 rms(broyden)= 0.25566E-05
rms(prec ) = 0.26996E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5742
3.4149 2.9550 2.4691 2.1790 2.1790 1.6234 1.3899 1.2013 0.9831 0.9831
0.8423 0.7271 0.6360 0.4558
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30574800
-V(xc)+E(xc) XCENC = 1.40742275
PAW double counting = 5.36370079 -5.35805651
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19567260
---------------------------------------------------
free energy TOTEN = -12.08835357 eV
energy without entropy = -12.08835357
----------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.37644E-05 rms(broyden)= 0.37539E-05
rms(prec ) = 0.40515E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5342
3.6043 2.9710 2.5055 2.5055 1.9995 1.6581 1.4065 1.2153 1.0051 1.0051
0.8594 0.7370 0.6486 0.5124 0.3794
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30574789
-V(xc)+E(xc) XCENC = 1.40742122
PAW double counting = 5.36364237 -5.35799816
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19567732
---------------------------------------------------
free energy TOTEN = -12.08835977 eV
energy without entropy = -12.08835977
----------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.17204E-05 rms(broyden)= 0.17102E-05
rms(prec ) = 0.18329E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4868
3.7307 2.9879 2.5027 2.5027 2.1319 1.6885 1.4187 1.2248 1.0019 1.0019
0.8394 0.7123 0.7123 0.6288 0.4431 0.2617
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30574802
-V(xc)+E(xc) XCENC = 1.40742209
PAW double counting = 5.36363398 -5.35798980
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19565997
---------------------------------------------------
free energy TOTEN = -12.08834172 eV
energy without entropy = -12.08834172
----------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.26940E-05 rms(broyden)= 0.26895E-05
rms(prec ) = 0.28466E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4265
3.8134 2.9963 2.5259 2.5259 2.1646 1.6941 1.4185 1.2300 1.0091 1.0091
0.8514 0.7005 0.7005 0.5538 0.4572 0.4572 0.1437
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30574811
-V(xc)+E(xc) XCENC = 1.40742243
PAW double counting = 5.36363823 -5.35799406
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19567691
---------------------------------------------------
free energy TOTEN = -12.08835842 eV
energy without entropy = -12.08835842
----------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.16187E-05 rms(broyden)= 0.16140E-05
rms(prec ) = 0.17178E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3529
3.7894 2.9911 2.5155 2.5155 2.1372 1.7030 1.4190 1.2320 1.0065 1.0065
0.8422 0.7055 0.7055 0.5938 0.4537 0.4537 0.1482 0.1337
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30574811
-V(xc)+E(xc) XCENC = 1.40742253
PAW double counting = 5.36363744 -5.35799328
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19567437
---------------------------------------------------
free energy TOTEN = -12.08835579 eV
energy without entropy = -12.08835579
----------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.27546E-05 rms(broyden)= 0.27514E-05
rms(prec ) = 0.29217E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3129
3.8063 2.9902 2.4942 2.4942 2.0787 1.7392 1.4129 1.2401 1.0021 1.0021
0.8176 0.8176 0.7671 0.6344 0.4506 0.3656 0.3429 0.3429 0.1470
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30574807
-V(xc)+E(xc) XCENC = 1.40742249
PAW double counting = 5.36363797 -5.35799380
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19568935
---------------------------------------------------
free energy TOTEN = -12.08837075 eV
energy without entropy = -12.08837075
----------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.29006E-05 rms(broyden)= 0.28955E-05
rms(prec ) = 0.30616E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2689
3.6932 2.9858 2.6755 2.3946 1.8582 1.8582 1.4231 1.2537 0.9858 0.9858
0.8676 0.8676 0.7655 0.6430 0.3331 0.4035 0.4035 0.4640 0.3684 0.1475
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30574804
-V(xc)+E(xc) XCENC = 1.40742258
PAW double counting = 5.36363944 -5.35799527
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19567740
---------------------------------------------------
free energy TOTEN = -12.08835869 eV
energy without entropy = -12.08835869
----------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.36133E-05 rms(broyden)= 0.36118E-05
rms(prec ) = 0.38169E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2154
3.6854 2.9860 2.6767 2.3957 1.8605 1.8605 1.4247 1.2522 0.9860 0.9860
0.8655 0.8655 0.7675 0.6435 0.3611 0.4304 0.4304 0.4645 0.3684 0.0671
0.1460
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30574801
-V(xc)+E(xc) XCENC = 1.40742233
PAW double counting = 5.36363935 -5.35799517
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19569689
---------------------------------------------------
free energy TOTEN = -12.08837838 eV
energy without entropy = -12.08837838
----------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.37575E-05 rms(broyden)= 0.37556E-05
rms(prec ) = 0.40237E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1730
3.6891 2.9894 2.6768 2.3789 1.8808 1.8808 1.4248 1.2539 0.9833 0.9833
0.8766 0.8766 0.7663 0.6439 0.3392 0.3392 0.4641 0.3864 0.3864 0.3559
0.0841 0.1453
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30574799
-V(xc)+E(xc) XCENC = 1.40742230
PAW double counting = 5.36363895 -5.35799478
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19566678
---------------------------------------------------
free energy TOTEN = -12.08834831 eV
energy without entropy = -12.08834831
----------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.39279E-05 rms(broyden)= 0.39261E-05
rms(prec ) = 0.42466E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1198
3.6960 2.9849 2.6657 2.3661 1.9408 1.8512 1.4238 1.2583 0.9834 0.9834
0.8783 0.8783 0.7663 0.6440 0.4647 0.3730 0.3730 0.3550 0.2207 0.1995
0.1995 0.1057 0.1427
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30574803
-V(xc)+E(xc) XCENC = 1.40742234
PAW double counting = 5.36363999 -5.35799582
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19568965
---------------------------------------------------
free energy TOTEN = -12.08837117 eV
energy without entropy = -12.08837117
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 1 : 25.195 -0.121 -0.013
dielectric tensor component 1 : 9.976 -0.043 -0.005
--------------------------------------------------------------------------------------------------------
PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (e Angst)
-----------------------------------------------------------------------------
-0.14167 0.00000 0.00903 ( 0.00351 0.00000 -0.00051)
0.00000 0.00168 0.00000 ( 0.00000 -0.01020 0.00000)
0.00903 0.00000 0.00007 ( -0.00051 0.00000 -0.00048)
PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (C/m^2)
-----------------------------------------------------------------------------
-0.00447 0.00000 0.00028
0.00000 0.00005 0.00000
0.00028 0.00000 0.00000
POSITION DIRECTION 1 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.51317 5.36919 5.56779 -4.40202 0.04172 -2.13399 ( 0.82154 6.00000)
2.07020 4.67217 2.03869 -4.41385 0.05507 2.13748 ( 0.82151 6.00000)
5.65357 0.34851 1.49040 -4.39186 -0.05461 -2.12242 ( 0.82158 6.00000)
5.09654 9.69285 5.01949 -4.39085 -0.04300 2.12696 ( 0.82157 6.00000)
5.65357 4.67217 1.49040 -4.39186 0.05461 -2.12242 ( 0.82158 6.00000)
5.09654 5.36919 5.01949 -4.39085 0.04300 2.12696 ( 0.82157 6.00000)
1.51317 9.69285 5.56779 -4.40202 -0.04172 -2.13399 ( 0.82154 6.00000)
2.07020 0.34851 2.03869 -4.41385 -0.05507 2.13748 ( 0.82151 6.00000)
7.05856 2.51034 3.98833 -1.97551 0.00000 -0.20668 ( 0.82230 6.00000)
3.63155 7.53102 0.45924 -1.96073 0.00000 0.20299 ( 0.82228 6.00000)
0.04818 7.53102 3.06986 -1.95969 0.00000 -0.19854 ( 0.82228 6.00000)
3.53519 2.51034 6.59895 -1.96532 0.00000 0.20706 ( 0.82229 6.00000)
0.00000 0.00000 3.52909 8.03748 -0.08150 0.64720 ( -0.29222 12.00000)
3.58337 0.00000 0.00000 8.02873 -0.03043 -0.66603 ( -0.29211 12.00000)
0.00000 5.02068 3.52909 8.03748 0.08150 0.64720 ( -0.29222 12.00000)
3.58337 5.02068 0.00000 8.02873 0.03043 -0.66603 ( -0.29211 12.00000)
0.35256 2.51034 0.08055 2.70205 0.00000 -0.20204 ( 1.67352 10.00000)
3.23081 7.53102 3.60964 2.69376 0.00000 0.20430 ( 1.67366 10.00000)
6.81418 7.53102 6.97764 2.69075 0.00000 -0.20310 ( 1.67360 10.00000)
3.93593 2.51034 3.44855 2.69081 0.00000 0.21794 ( 1.67474 10.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): -0.14863 -0.00000 0.00035
--------------------------------------------------------------------------------------------------------
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 = -11.81087030
---------------------------------------------------
free energy TOTEN = -11.81087030 eV
energy without entropy = -11.81087030
----------------------------------------- Iteration 2( 2) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.60207E+00 rms(broyden)= 0.60151E+00
rms(prec ) = 0.79373E+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 = -13.11201638
---------------------------------------------------
free energy TOTEN = -13.11201638 eV
energy without entropy = -13.11201638
----------------------------------------- Iteration 2( 3) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.30177E+00 rms(broyden)= 0.30168E+00
rms(prec ) = 0.37816E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7614
1.7614
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.35061683
-V(xc)+E(xc) XCENC = 0.24827381
PAW double counting = 1.39552312 -1.39613139
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.11697058
---------------------------------------------------
free energy TOTEN = -12.21992187 eV
energy without entropy = -12.21992187
----------------------------------------- Iteration 2( 4) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.10506E+00 rms(broyden)= 0.10496E+00
rms(prec ) = 0.12355E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8892
1.5274 2.2509
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.06548959
-V(xc)+E(xc) XCENC = 0.89975412
PAW double counting = 4.66115023 -4.65899678
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.71460892
---------------------------------------------------
free energy TOTEN = -11.87819095 eV
energy without entropy = -11.87819095
----------------------------------------- Iteration 2( 5) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.28223E-01 rms(broyden)= 0.28149E-01
rms(prec ) = 0.33271E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6563
1.1194 1.7332 2.1163
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.22043028
-V(xc)+E(xc) XCENC = 1.23686714
PAW double counting = 5.75933120 -5.75414513
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.80649771
---------------------------------------------------
free energy TOTEN = -11.78487478 eV
energy without entropy = -11.78487478
----------------------------------------- Iteration 2( 6) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.14306E-01 rms(broyden)= 0.14244E-01
rms(prec ) = 0.16140E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7503
2.6646 1.0907 1.3557 1.8904
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.26896451
-V(xc)+E(xc) XCENC = 1.32154624
PAW double counting = 5.63685639 -5.63136780
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.81373706
---------------------------------------------------
free energy TOTEN = -11.75566674 eV
energy without entropy = -11.75566674
----------------------------------------- Iteration 2( 7) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.61323E-02 rms(broyden)= 0.61014E-02
rms(prec ) = 0.65074E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7351
2.6474 2.4836 1.5125 1.1341 0.8978
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.29777855
-V(xc)+E(xc) XCENC = 1.38204604
PAW double counting = 5.47580403 -5.47013972
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.83282786
---------------------------------------------------
free energy TOTEN = -11.74289607 eV
energy without entropy = -11.74289607
----------------------------------------- Iteration 2( 8) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.15824E-02 rms(broyden)= 0.15488E-02
rms(prec ) = 0.17958E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7179
2.9922 2.4024 1.6218 1.4426 1.0557 0.7928
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30276835
-V(xc)+E(xc) XCENC = 1.38975569
PAW double counting = 5.35113846 -5.34558441
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.83010518
---------------------------------------------------
free energy TOTEN = -11.73756378 eV
energy without entropy = -11.73756378
----------------------------------------- Iteration 2( 9) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.54230E-03 rms(broyden)= 0.52303E-03
rms(prec ) = 0.60305E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6361
3.1139 2.4877 1.7541 1.3625 1.1374 0.7985 0.7985
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30529395
-V(xc)+E(xc) XCENC = 1.39451260
PAW double counting = 5.32722518 -5.32169349
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.83230604
---------------------------------------------------
free energy TOTEN = -11.73755571 eV
energy without entropy = -11.73755571
----------------------------------------- Iteration 2( 10) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.52099E-03 rms(broyden)= 0.51782E-03
rms(prec ) = 0.54236E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6785
3.0819 2.3380 2.3380 1.4321 1.4321 1.0618 1.0618 0.6820
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30565406
-V(xc)+E(xc) XCENC = 1.39510709
PAW double counting = 5.32396916 -5.31844352
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.83184601
---------------------------------------------------
free energy TOTEN = -11.73686735 eV
energy without entropy = -11.73686735
----------------------------------------- Iteration 2( 11) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.15641E-03 rms(broyden)= 0.15491E-03
rms(prec ) = 0.18079E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6734
3.3296 2.6557 2.4321 1.5789 1.4688 1.0345 1.0345 0.8673 0.6588
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30555082
-V(xc)+E(xc) XCENC = 1.39510513
PAW double counting = 5.33510174 -5.32957491
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.83212269
---------------------------------------------------
free energy TOTEN = -11.73704155 eV
energy without entropy = -11.73704155
----------------------------------------- Iteration 2( 12) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.34500E-04 rms(broyden)= 0.33211E-04
rms(prec ) = 0.36837E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6257
3.1247 2.6026 2.6026 1.6404 1.3529 1.3529 1.0073 1.0073 0.9021 0.6640
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30545905
-V(xc)+E(xc) XCENC = 1.39512689
PAW double counting = 5.33538221 -5.32985731
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.83216309
---------------------------------------------------
free energy TOTEN = -11.73697035 eV
energy without entropy = -11.73697035
----------------------------------------- Iteration 2( 13) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.45433E-04 rms(broyden)= 0.45245E-04
rms(prec ) = 0.48864E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5861
3.2616 2.7563 2.4637 1.7611 1.4402 1.4402 1.0372 1.0372 0.9678 0.6911
0.5911
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30540728
-V(xc)+E(xc) XCENC = 1.39503692
PAW double counting = 5.33638460 -5.33085858
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.83216821
---------------------------------------------------
free energy TOTEN = -11.73701256 eV
energy without entropy = -11.73701256
----------------------------------------- Iteration 2( 14) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.10805E-04 rms(broyden)= 0.10671E-04
rms(prec ) = 0.11940E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5841
3.4317 2.7447 2.5346 2.1030 1.4641 1.4641 1.0258 0.9814 0.9796 0.9796
0.6873 0.6132
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30541265
-V(xc)+E(xc) XCENC = 1.39505271
PAW double counting = 5.33603261 -5.33050700
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.83217145
---------------------------------------------------
free energy TOTEN = -11.73700578 eV
energy without entropy = -11.73700578
----------------------------------------- Iteration 2( 15) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.15535E-04 rms(broyden)= 0.15515E-04
rms(prec ) = 0.16413E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6124
3.6149 2.8941 2.5682 2.3814 1.7424 1.4101 1.2720 1.0354 1.0354 0.9857
0.8188 0.6655 0.5377
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30541492
-V(xc)+E(xc) XCENC = 1.39506142
PAW double counting = 5.33609658 -5.33057111
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.83217676
---------------------------------------------------
free energy TOTEN = -11.73700481 eV
energy without entropy = -11.73700481
----------------------------------------- Iteration 2( 16) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.23295E-05 rms(broyden)= 0.22860E-05
rms(prec ) = 0.24624E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5930
3.5768 2.9755 2.4894 2.4894 1.7916 1.5327 1.3920 1.0962 1.0388 1.0388
0.8399 0.8399 0.6662 0.5356
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30541756
-V(xc)+E(xc) XCENC = 1.39505894
PAW double counting = 5.33595080 -5.33042564
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.83216677
---------------------------------------------------
free energy TOTEN = -11.73700023 eV
energy without entropy = -11.73700023
----------------------------------------- Iteration 2( 17) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.47673E-05 rms(broyden)= 0.47557E-05
rms(prec ) = 0.50493E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5288
3.5529 2.9834 2.5681 2.4500 1.8231 1.5845 1.4048 1.1407 0.9977 0.9977
0.8374 0.8374 0.6992 0.6154 0.4398
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30541609
-V(xc)+E(xc) XCENC = 1.39505687
PAW double counting = 5.33591370 -5.33038860
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.83216872
---------------------------------------------------
free energy TOTEN = -11.73700285 eV
energy without entropy = -11.73700285
----------------------------------------- Iteration 2( 18) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.21058E-05 rms(broyden)= 0.20808E-05
rms(prec ) = 0.22576E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4451
3.5911 2.9871 2.5534 2.4397 1.8312 1.6061 1.4028 1.1486 0.9972 0.9972
0.8400 0.8400 0.7098 0.6251 0.4511 0.1016
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30541636
-V(xc)+E(xc) XCENC = 1.39505724
PAW double counting = 5.33590289 -5.33037780
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.83216740
---------------------------------------------------
free energy TOTEN = -11.73700143 eV
energy without entropy = -11.73700143
----------------------------------------- Iteration 2( 19) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.37101E-05 rms(broyden)= 0.37090E-05
rms(prec ) = 0.39439E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3682
3.6019 2.9870 2.5366 2.4504 1.8463 1.6095 1.4023 1.1506 0.9938 0.9938
0.8488 0.8488 0.6997 0.6161 0.4262 0.1239 0.1239
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30541645
-V(xc)+E(xc) XCENC = 1.39505748
PAW double counting = 5.33590408 -5.33037900
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.83216847
---------------------------------------------------
free energy TOTEN = -11.73700237 eV
energy without entropy = -11.73700237
----------------------------------------- Iteration 2( 20) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.17872E-05 rms(broyden)= 0.17840E-05
rms(prec ) = 0.20114E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3063
3.6238 2.9915 2.5533 2.4291 1.8555 1.6282 1.4074 1.1556 0.9896 0.9896
0.8527 0.8527 0.7072 0.6215 0.4294 0.1818 0.1818 0.0632
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30541649
-V(xc)+E(xc) XCENC = 1.39505757
PAW double counting = 5.33590259 -5.33037751
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.83216841
---------------------------------------------------
free energy TOTEN = -11.73700225 eV
energy without entropy = -11.73700225
----------------------------------------- Iteration 2( 21) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.33949E-05 rms(broyden)= 0.33940E-05
rms(prec ) = 0.35934E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2484
3.6406 2.9948 2.5446 2.4347 1.8785 1.6370 1.4069 1.1592 0.9848 0.9848
0.8691 0.8691 0.7013 0.6192 0.4314 0.1989 0.1989 0.0557 0.1091
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30541655
-V(xc)+E(xc) XCENC = 1.39505772
PAW double counting = 5.33590374 -5.33037866
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.83216819
---------------------------------------------------
free energy TOTEN = -11.73700195 eV
energy without entropy = -11.73700195
----------------------------------------- Iteration 2( 22) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.15292E-05 rms(broyden)= 0.15278E-05
rms(prec ) = 0.17297E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2014
3.6567 2.9953 2.5791 2.4052 1.8441 1.6481 1.4107 1.1604 0.9796 0.9796
0.8770 0.8770 0.6950 0.6099 0.3981 0.2644 0.2644 0.1659 0.1659 0.0514
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30541659
-V(xc)+E(xc) XCENC = 1.39505782
PAW double counting = 5.33590227 -5.33037720
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.83216751
---------------------------------------------------
free energy TOTEN = -11.73700122 eV
energy without entropy = -11.73700122
----------------------------------------- Iteration 2( 23) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.32575E-05 rms(broyden)= 0.32566E-05
rms(prec ) = 0.34330E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1627
3.6689 3.0046 2.6024 2.4079 1.8281 1.6177 1.4145 1.1510 0.9865 0.9865
0.8272 0.8272 0.7184 0.6201 0.3890 0.3890 0.3900 0.2038 0.2038 0.0496
0.1304
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30541665
-V(xc)+E(xc) XCENC = 1.39505793
PAW double counting = 5.33590413 -5.33037907
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.83216896
---------------------------------------------------
free energy TOTEN = -11.73700262 eV
energy without entropy = -11.73700262
----------------------------------------- Iteration 2( 24) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.17644E-05 rms(broyden)= 0.17628E-05
rms(prec ) = 0.18938E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1237
3.6873 3.0034 2.5952 2.4126 1.8334 1.6238 1.4134 1.1529 0.9845 0.9845
0.8503 0.8503 0.7100 0.6198 0.4477 0.4477 0.4172 0.2073 0.2073 0.1118
0.1118 0.0495
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30541668
-V(xc)+E(xc) XCENC = 1.39505798
PAW double counting = 5.33590383 -5.33037876
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.83217203
---------------------------------------------------
free energy TOTEN = -11.73700566 eV
energy without entropy = -11.73700566
----------------------------------------- Iteration 2( 25) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.31421E-05 rms(broyden)= 0.31402E-05
rms(prec ) = 0.32962E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0946
3.6817 3.0081 2.6071 2.4164 1.8300 1.6191 1.4119 1.1560 0.9776 0.9776
0.8669 0.8669 0.7289 0.6366 0.5407 0.5407 0.4615 0.1946 0.1946 0.1655
0.1655 0.0491 0.0793
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30541672
-V(xc)+E(xc) XCENC = 1.39505806
PAW double counting = 5.33590328 -5.33037823
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.83217166
---------------------------------------------------
free energy TOTEN = -11.73700526 eV
energy without entropy = -11.73700526
----------------------------------------- Iteration 2( 26) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.15315E-05 rms(broyden)= 0.15304E-05
rms(prec ) = 0.16829E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0767
3.6526 3.0085 2.6423 2.4229 1.8443 1.5982 1.4183 0.7073 0.7073 1.1477
0.9829 0.9829 0.8638 0.8638 0.7390 0.6392 0.4486 0.2116 0.2116 0.0491
0.0738 0.2553 0.1849 0.1849
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30541669
-V(xc)+E(xc) XCENC = 1.39505801
PAW double counting = 5.33590195 -5.33037690
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.83216803
---------------------------------------------------
free energy TOTEN = -11.73700165 eV
energy without entropy = -11.73700165
----------------------------------------- Iteration 2( 27) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.32629E-05 rms(broyden)= 0.32613E-05
rms(prec ) = 0.34045E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0380
3.6511 3.0107 2.6561 2.4154 1.8346 1.5920 1.4218 1.1455 0.9866 0.9866
0.8594 0.8594 0.6449 0.6449 0.7488 0.6433 0.4660 0.2249 0.2112 0.2112
0.2724 0.1709 0.1709 0.0491 0.0732
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30541676
-V(xc)+E(xc) XCENC = 1.39505800
PAW double counting = 5.33589805 -5.33037299
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.83216883
---------------------------------------------------
free energy TOTEN = -11.73700252 eV
energy without entropy = -11.73700252
----------------------------------------- Iteration 2( 28) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.18280E-05 rms(broyden)= 0.18264E-05
rms(prec ) = 0.19595E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0050
3.6352 3.0112 2.6591 2.4191 1.8309 1.5910 1.4234 1.1416 0.9849 0.9849
0.8543 0.8543 0.6338 0.6338 0.7329 0.6373 0.4513 0.2244 0.2244 0.3243
0.2104 0.2104 0.0491 0.0734 0.1668 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30541678
-V(xc)+E(xc) XCENC = 1.39505800
PAW double counting = 5.33589851 -5.33037345
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.83217133
---------------------------------------------------
free energy TOTEN = -11.73700505 eV
energy without entropy = -11.73700505
----------------------------------------- Iteration 2( 29) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.34266E-05 rms(broyden)= 0.34246E-05
rms(prec ) = 0.35726E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9756
3.6408 3.0126 2.6721 2.4114 1.8410 1.5990 1.4248 1.1438 0.9841 0.9841
0.8688 0.8688 0.7348 0.6401 0.6014 0.6014 0.4618 0.2783 0.2783 0.3262
0.0968 0.2090 0.2090 0.1654 0.1654 0.0734 0.0491
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30541674
-V(xc)+E(xc) XCENC = 1.39505793
PAW double counting = 5.33589944 -5.33037438
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.83216982
---------------------------------------------------
free energy TOTEN = -11.73700357 eV
energy without entropy = -11.73700357
----------------------------------------- Iteration 2( 30) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.21504E-05 rms(broyden)= 0.21495E-05
rms(prec ) = 0.22779E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9618
3.6149 3.0123 2.6742 2.4150 1.8282 1.5984 1.4188 1.1500 0.9781 0.9781
0.8775 0.8775 0.7105 0.7105 0.7235 0.6374 0.4065 0.4622 0.2862 0.2862
0.3182 0.0968 0.2102 0.2102 0.0491 0.0734 0.1634 0.1634
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30541682
-V(xc)+E(xc) XCENC = 1.39505802
PAW double counting = 5.33589784 -5.33037278
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.83216927
---------------------------------------------------
free energy TOTEN = -11.73700302 eV
energy without entropy = -11.73700302
----------------------------------------- Iteration 2( 31) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.34890E-05 rms(broyden)= 0.34886E-05
rms(prec ) = 0.36403E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9301
3.6154 3.0108 2.6748 2.4143 1.8290 1.5995 1.4191 1.1500 0.9787 0.9787
0.8778 0.8778 0.7034 0.7034 0.7197 0.6353 0.4055 0.4570 0.3241 0.2808
0.2808 0.1092 0.0572 0.2114 0.2114 0.1631 0.1631 0.0491 0.0734
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30541676
-V(xc)+E(xc) XCENC = 1.39505792
PAW double counting = 5.33589846 -5.33037340
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.83216874
---------------------------------------------------
free energy TOTEN = -11.73700252 eV
energy without entropy = -11.73700252
----------------------------------------- Iteration 2( 32) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.22540E-05 rms(broyden)= 0.22527E-05
rms(prec ) = 0.23924E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9066
3.6195 3.0116 2.6748 2.4167 1.8259 1.6019 1.4175 1.1533 0.9780 0.9780
0.8761 0.8761 0.6906 0.6906 0.7181 0.6344 0.4533 0.3291 0.3291 0.3232
0.2905 0.2905 0.2143 0.2143 0.0969 0.0457 0.1626 0.1626 0.0734 0.0491
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30541677
-V(xc)+E(xc) XCENC = 1.39505793
PAW double counting = 5.33589811 -5.33037305
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.83217033
---------------------------------------------------
free energy TOTEN = -11.73700411 eV
energy without entropy = -11.73700411
----------------------------------------- Iteration 2( 33) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.34411E-05 rms(broyden)= 0.34405E-05
rms(prec ) = 0.35898E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8773
3.6202 3.0115 2.6745 2.4165 1.8233 1.6027 1.4171 1.1539 0.9788 0.9788
0.8741 0.8741 0.6917 0.6917 0.7184 0.6343 0.4519 0.3077 0.3077 0.3246
0.2900 0.2900 0.2147 0.2147 0.0955 0.0601 0.0309 0.1625 0.1625 0.0734
0.0491
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30541677
-V(xc)+E(xc) XCENC = 1.39505797
PAW double counting = 5.33589779 -5.33037274
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.83216827
---------------------------------------------------
free energy TOTEN = -11.73700201 eV
energy without entropy = -11.73700201
----------------------------------------- Iteration 2( 34) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.22037E-05 rms(broyden)= 0.22029E-05
rms(prec ) = 0.23559E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8569
3.6201 3.0120 2.6787 2.4152 1.8268 1.6078 1.4181 1.1546 0.9772 0.9772
0.8795 0.8795 0.6823 0.6823 0.7136 0.6320 0.3822 0.3822 0.4501 0.3293
0.2966 0.2966 0.2135 0.2135 0.1626 0.1626 0.0965 0.0536 0.0273 0.0751
0.0734 0.0491
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30541677
-V(xc)+E(xc) XCENC = 1.39505797
PAW double counting = 5.33589775 -5.33037268
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.83217199
---------------------------------------------------
free energy TOTEN = -11.73700573 eV
energy without entropy = -11.73700573
----------------------------------------- Iteration 2( 35) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.35475E-05 rms(broyden)= 0.35469E-05
rms(prec ) = 0.36994E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8327
3.6188 3.0126 2.6793 2.4151 1.8285 1.6089 1.4185 1.1545 0.9766 0.9766
0.8809 0.8809 0.6825 0.6825 0.7125 0.6314 0.3937 0.3937 0.4494 0.3305
0.2976 0.2976 0.2133 0.2133 0.0965 0.1627 0.1627 0.0549 0.0289 0.0512
0.0512 0.0734 0.0491
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30541677
-V(xc)+E(xc) XCENC = 1.39505798
PAW double counting = 5.33589780 -5.33037273
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.83216956
---------------------------------------------------
free energy TOTEN = -11.73700328 eV
energy without entropy = -11.73700328
----------------------------------------- Iteration 2( 36) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.22867E-05 rms(broyden)= 0.22856E-05
rms(prec ) = 0.24388E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8082
3.6187 3.0126 2.6794 2.4152 1.8287 1.6089 1.4186 1.1544 0.9765 0.9765
0.8809 0.8809 0.6815 0.6815 0.7124 0.6314 0.3927 0.3927 0.4490 0.3313
0.2974 0.2974 0.2133 0.2133 0.0965 0.1627 0.1627 0.0545 0.0287 0.0057
0.0734 0.0507 0.0507 0.0491
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30541677
-V(xc)+E(xc) XCENC = 1.39505797
PAW double counting = 5.33589770 -5.33037263
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.83216984
---------------------------------------------------
free energy TOTEN = -11.73700358 eV
energy without entropy = -11.73700358
----------------------------------------- Iteration 2( 37) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.35610E-05 rms(broyden)= 0.35601E-05
rms(prec ) = 0.37111E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7836
3.6261 3.0140 2.6794 2.4125 1.8297 1.6156 1.4192 1.1562 0.9764 0.9764
0.8844 0.8844 0.6559 0.6559 0.7129 0.6322 0.4521 0.2674 0.2674 0.2224
0.3311 0.2800 0.2800 0.2132 0.2132 0.0998 0.1626 0.1626 0.0528 0.0290
0.0697 0.0697 0.0005 0.0734 0.0491
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30541677
-V(xc)+E(xc) XCENC = 1.39505797
PAW double counting = 5.33589788 -5.33037282
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.83217005
---------------------------------------------------
free energy TOTEN = -11.73700378 eV
energy without entropy = -11.73700378
----------------------------------------- Iteration 2( 38) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.23326E-05 rms(broyden)= 0.23319E-05
rms(prec ) = 0.24869E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7617
3.6285 3.0146 2.6791 2.4111 1.8303 1.6197 1.4194 1.1575 0.9761 0.9761
0.8854 0.8854 0.7132 0.6325 0.6478 0.6478 0.4529 0.2571 0.3329 0.2307
0.2307 0.2726 0.2726 0.2130 0.2130 0.1626 0.1626 0.1008 0.0755 0.0755
0.0517 0.0416 0.0294 0.0005 0.0734 0.0491
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30541678
-V(xc)+E(xc) XCENC = 1.39505800
PAW double counting = 5.33589779 -5.33037273
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.83217251
---------------------------------------------------
free energy TOTEN = -11.73700623 eV
energy without entropy = -11.73700623
----------------------------------------- Iteration 2( 39) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.35421E-05 rms(broyden)= 0.35417E-05
rms(prec ) = 0.36896E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7533
3.6442 3.0150 2.6825 2.4023 1.8322 1.6444 1.4198 1.1642 0.9737 0.9737
0.8974 0.8974 0.7057 0.6222 0.6222 0.6282 0.4091 0.4091 0.4456 0.3498
0.3114 0.3114 0.2119 0.2119 0.0975 0.1629 0.1629 0.1268 0.1268 0.0862
0.0862 0.0516 0.0306 0.0306 0.0005 0.0734 0.0491
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30541678
-V(xc)+E(xc) XCENC = 1.39505801
PAW double counting = 5.33589815 -5.33037309
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.83217034
---------------------------------------------------
free energy TOTEN = -11.73700406 eV
energy without entropy = -11.73700406
----------------------------------------- Iteration 2( 40) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.23178E-05 rms(broyden)= 0.23167E-05
rms(prec ) = 0.24666E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7394
3.6468 3.0155 2.6829 2.4001 1.8455 1.6477 1.4208 1.1647 0.9709 0.9709
0.9039 0.9039 0.7012 0.6245 0.6186 0.6186 0.4530 0.4530 0.4380 0.3550
0.3323 0.3323 0.2129 0.2129 0.1632 0.1632 0.1294 0.1294 0.1024 0.1024
0.0740 0.0740 0.0734 0.0491 0.0525 0.0005 0.0295 0.0295
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30541680
-V(xc)+E(xc) XCENC = 1.39505807
PAW double counting = 5.33589827 -5.33037321
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.83216866
---------------------------------------------------
free energy TOTEN = -11.73700234 eV
energy without entropy = -11.73700234
----------------------------------------- Iteration 2( 41) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.35576E-05 rms(broyden)= 0.35567E-05
rms(prec ) = 0.37050E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7208
3.6462 3.0155 2.6830 2.4001 1.8457 1.6476 1.4208 1.1648 0.9707 0.9707
0.9044 0.9044 0.7015 0.6189 0.6189 0.6249 0.4568 0.4568 0.4402 0.3321
0.3321 0.3527 0.2129 0.2129 0.1011 0.1011 0.1632 0.1632 0.1293 0.1293
0.0743 0.0743 0.0526 0.0294 0.0294 0.0049 0.0005 0.0734 0.0491
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30541681
-V(xc)+E(xc) XCENC = 1.39505808
PAW double counting = 5.33589836 -5.33037331
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.83216810
---------------------------------------------------
free energy TOTEN = -11.73700178 eV
energy without entropy = -11.73700178
----------------------------------------- Iteration 2( 42) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.24802E-05 rms(broyden)= 0.24794E-05
rms(prec ) = 0.26322E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7026
3.6479 3.0154 2.6820 2.4003 1.8451 1.6472 1.4207 1.1646 0.9707 0.9707
0.9023 0.9023 0.7008 0.6236 0.6060 0.6060 0.4496 0.4496 0.4310 0.3616
0.3320 0.3320 0.2130 0.2130 0.1631 0.1631 0.1263 0.1263 0.0744 0.0744
0.0959 0.0701 0.0701 0.0734 0.0511 0.0296 0.0296 0.0211 0.0005 0.0491
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30541681
-V(xc)+E(xc) XCENC = 1.39505807
PAW double counting = 5.33589833 -5.33037328
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.83217074
---------------------------------------------------
free energy TOTEN = -11.73700443 eV
energy without entropy = -11.73700443
----------------------------------------- Iteration 2( 43) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.35381E-05 rms(broyden)= 0.35374E-05
rms(prec ) = 0.36855E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6861
3.6478 3.0158 2.6832 2.3994 1.8442 1.6475 1.4211 1.1644 0.9711 0.9711
0.9012 0.9012 0.7005 0.6231 0.6007 0.6007 0.4518 0.4518 0.4281 0.3644
0.3310 0.3310 0.2129 0.2129 0.1630 0.1630 0.1254 0.1254 0.0920 0.0920
0.0745 0.0745 0.0734 0.0523 0.0392 0.0392 0.0298 0.0298 0.0005 0.0281
0.0491
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30541682
-V(xc)+E(xc) XCENC = 1.39505808
PAW double counting = 5.33589859 -5.33037353
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.83217231
---------------------------------------------------
free energy TOTEN = -11.73700599 eV
energy without entropy = -11.73700599
----------------------------------------- Iteration 2( 44) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.24536E-05 rms(broyden)= 0.24530E-05
rms(prec ) = 0.26108E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6703
3.6479 3.0158 2.6823 2.3999 1.8442 1.6482 1.4212 1.1644 0.9711 0.9711
0.9007 0.9007 0.7004 0.6229 0.5956 0.5956 0.4468 0.4468 0.4255 0.3683
0.3291 0.3291 0.2129 0.2129 0.1630 0.1630 0.1242 0.1242 0.0992 0.0992
0.0749 0.0749 0.0527 0.0527 0.0734 0.0521 0.0297 0.0297 0.0491 0.0302
0.0065 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30541682
-V(xc)+E(xc) XCENC = 1.39505808
PAW double counting = 5.33589804 -5.33037298
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.83217062
---------------------------------------------------
free energy TOTEN = -11.73700429 eV
energy without entropy = -11.73700429
----------------------------------------- Iteration 2( 45) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.35537E-05 rms(broyden)= 0.35535E-05
rms(prec ) = 0.37012E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6579
3.6437 3.0145 2.6805 2.4009 1.8423 1.6480 1.4205 1.1651 0.9704 0.9704
0.9035 0.9035 0.7017 0.6250 0.5955 0.5955 0.4304 0.4304 0.4391 0.3509
0.3266 0.3266 0.2129 0.2129 0.1653 0.1631 0.1631 0.1252 0.1252 0.0980
0.0854 0.0854 0.0722 0.0722 0.0734 0.0520 0.0296 0.0296 0.0386 0.0386
0.0491 0.0136 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30541683
-V(xc)+E(xc) XCENC = 1.39505810
PAW double counting = 5.33589825 -5.33037321
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.83217060
---------------------------------------------------
free energy TOTEN = -11.73700428 eV
energy without entropy = -11.73700428
----------------------------------------- Iteration 2( 46) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.24523E-05 rms(broyden)= 0.24516E-05
rms(prec ) = 0.26110E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6420
3.6445 3.0146 2.6800 2.3998 1.8439 1.6497 1.4200 1.1650 0.9692 0.9692
0.9046 0.9046 0.6982 0.6207 0.5910 0.5910 0.4422 0.4422 0.4073 0.3878
0.3264 0.3264 0.2129 0.2129 0.1317 0.1633 0.1633 0.1253 0.1253 0.0986
0.0736 0.0736 0.0609 0.0609 0.0523 0.0734 0.0297 0.0297 0.0326 0.0326
0.0491 0.0358 0.0136 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30541683
-V(xc)+E(xc) XCENC = 1.39505810
PAW double counting = 5.33589814 -5.33037309
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.83216838
---------------------------------------------------
free energy TOTEN = -11.73700205 eV
energy without entropy = -11.73700205
----------------------------------------- Iteration 2( 47) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.35424E-05 rms(broyden)= 0.35416E-05
rms(prec ) = 0.36906E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5670
3.5152 2.9401 2.6144 2.2391 1.7819 1.3626 1.1522 0.7805 0.7805 0.5101
0.5101 0.4885 0.4885 0.3909 0.3909 0.1959 0.1959 0.2449 0.2449 0.2114
0.2114 0.1311 0.1311 0.1674 0.1674 0.0948 0.1393 0.0688 0.0688 0.0941
0.0572 0.0594 0.0594 0.0529 0.0529 0.0289 0.0289 0.0132 0.0005 0.0134
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30541683
-V(xc)+E(xc) XCENC = 1.39505810
PAW double counting = 5.33589823 -5.33037318
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.83217105
---------------------------------------------------
free energy TOTEN = -11.73700473 eV
energy without entropy = -11.73700473
----------------------------------------- Iteration 2( 48) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.25276E-05 rms(broyden)= 0.25271E-05
rms(prec ) = 0.26831E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5671
3.5245 2.9400 2.6112 2.2571 1.7791 1.3830 1.1532 0.6738 0.6738 0.7909
0.7909 0.3264 0.3264 0.4335 0.4335 0.3316 0.3316 0.2488 0.2177 0.2177
0.1288 0.1288 0.1825 0.1825 0.1765 0.1658 0.1658 0.0949 0.0698 0.0698
0.0543 0.0821 0.0575 0.0575 0.0518 0.0518 0.0300 0.0300 0.0123 0.0136
0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30541694
-V(xc)+E(xc) XCENC = 1.39505785
PAW double counting = 5.33589110 -5.33036606
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.83216900
---------------------------------------------------
free energy TOTEN = -11.73700305 eV
energy without entropy = -11.73700305
----------------------------------------- Iteration 2( 49) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.33052E-05 rms(broyden)= 0.33040E-05
rms(prec ) = 0.34520E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5588
3.5227 2.9402 2.6170 2.2602 1.7796 1.3866 1.1488 0.7846 0.7846 0.6404
0.6404 0.3747 0.3757 0.3757 0.4118 0.4118 0.2627 0.2627 0.2526 0.2526
0.2119 0.2119 0.1291 0.1291 0.1637 0.1637 0.1496 0.1496 0.0945 0.0699
0.0699 0.0566 0.0823 0.0570 0.0570 0.0519 0.0519 0.0290 0.0290 0.0128
0.0134 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30541691
-V(xc)+E(xc) XCENC = 1.39505788
PAW double counting = 5.33589198 -5.33036694
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.83217173
---------------------------------------------------
free energy TOTEN = -11.73700572 eV
energy without entropy = -11.73700572
----------------------------------------- Iteration 2( 50) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.23891E-05 rms(broyden)= 0.23880E-05
rms(prec ) = 0.25451E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5536
3.5277 2.9463 2.5990 2.2602 1.7792 1.3926 1.1639 0.7842 0.7842 0.6275
0.6275 0.4049 0.4049 0.4519 0.4519 0.3527 0.3527 0.2384 0.2384 0.2132
0.2132 0.2113 0.2113 0.1236 0.1236 0.1609 0.1609 0.1604 0.1604 0.0946
0.0702 0.0702 0.0597 0.0849 0.0567 0.0567 0.0521 0.0521 0.0275 0.0275
0.0137 0.0005 0.0131
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30541692
-V(xc)+E(xc) XCENC = 1.39505790
PAW double counting = 5.33589044 -5.33036540
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.83217191
---------------------------------------------------
free energy TOTEN = -11.73700589 eV
energy without entropy = -11.73700589
----------------------------------------- Iteration 2( 51) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.33676E-05 rms(broyden)= 0.33670E-05
rms(prec ) = 0.35108E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5496
3.5213 2.9470 2.5912 2.2716 1.7811 1.3836 1.1683 0.7828 0.7828 0.6521
0.6521 0.5278 0.5278 0.4747 0.4302 0.3625 0.3625 0.2204 0.2204 0.2145
0.2145 0.2132 0.2132 0.1689 0.1689 0.1699 0.1699 0.1217 0.1217 0.0849
0.0849 0.0701 0.0701 0.0519 0.0816 0.0572 0.0572 0.0519 0.0519 0.0292
0.0292 0.0128 0.0005 0.0133
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30541691
-V(xc)+E(xc) XCENC = 1.39505790
PAW double counting = 5.33589149 -5.33036646
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.83217181
---------------------------------------------------
free energy TOTEN = -11.73700579 eV
energy without entropy = -11.73700579
----------------------------------------- Iteration 2( 52) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.24255E-05 rms(broyden)= 0.24246E-05
rms(prec ) = 0.25849E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4130
2.8857 2.1751 2.0851 1.3508 0.9205 0.9205 1.0350 0.4156 0.4156 0.4112
0.4112 0.3181 0.3456 0.3213 0.2261 0.2261 0.1418 0.1418 0.1728 0.1728
0.1868 0.1834 0.0998 0.0998 0.0954 0.0999 0.0999 0.0702 0.0702 0.0813
0.0591 0.0591 0.0517 0.0441 0.0441 0.0145 0.0270 0.0270 0.0005 0.0134
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30541691
-V(xc)+E(xc) XCENC = 1.39505789
PAW double counting = 5.33589149 -5.33036643
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.83216815
---------------------------------------------------
free energy TOTEN = -11.73700211 eV
energy without entropy = -11.73700211
----------------------------------------- Iteration 2( 53) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.29334E-05 rms(broyden)= 0.29327E-05
rms(prec ) = 0.30685E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4257
2.9279 2.1969 2.0753 1.3684 1.0564 1.0564 0.9618 0.9618 0.3900 0.3521
0.3521 0.3479 0.3479 0.2559 0.2559 0.2109 0.2109 0.1574 0.1574 0.2106
0.1671 0.1671 0.1716 0.1172 0.1172 0.1086 0.0943 0.0943 0.0929 0.0646
0.0646 0.0647 0.0647 0.0512 0.0512 0.0278 0.0278 0.0132 0.0005 0.0128
0.0266
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30541735
-V(xc)+E(xc) XCENC = 1.39505893
PAW double counting = 5.33588527 -5.33036024
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.83217018
---------------------------------------------------
free energy TOTEN = -11.73700357 eV
energy without entropy = -11.73700357
----------------------------------------- Iteration 2( 54) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.22007E-05 rms(broyden)= 0.21994E-05
rms(prec ) = 0.23260E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4466
2.9830 2.1888 2.0276 1.1954 1.1954 1.3680 1.3151 1.3151 0.4172 0.3294
0.3294 0.3843 0.3040 0.3040 0.2871 0.2871 0.1615 0.1615 0.1806 0.1806
0.1977 0.1800 0.1800 0.1713 0.1256 0.1256 0.1046 0.0994 0.0994 0.0926
0.0643 0.0643 0.0644 0.0644 0.0506 0.0506 0.0279 0.0279 0.0131 0.0005
0.0127 0.0261
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30541741
-V(xc)+E(xc) XCENC = 1.39505910
PAW double counting = 5.33588145 -5.33035641
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.83217058
---------------------------------------------------
free energy TOTEN = -11.73700385 eV
energy without entropy = -11.73700385
----------------------------------------- Iteration 2( 55) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.26489E-05 rms(broyden)= 0.26483E-05
rms(prec ) = 0.27663E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4683
3.0396 2.1984 1.9073 1.7088 1.7088 1.2646 1.2646 1.3413 0.4301 0.5455
0.3052 0.3052 0.3811 0.3229 0.3229 0.2663 0.2663 0.1692 0.1692 0.1929
0.1929 0.2087 0.1672 0.1672 0.1298 0.1298 0.1667 0.1008 0.1008 0.1030
0.0934 0.0653 0.0653 0.0636 0.0636 0.0490 0.0490 0.0279 0.0279 0.0131
0.0005 0.0131 0.0279
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30541747
-V(xc)+E(xc) XCENC = 1.39505926
PAW double counting = 5.33587802 -5.33035299
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.83217290
---------------------------------------------------
free energy TOTEN = -11.73700607 eV
energy without entropy = -11.73700607
----------------------------------------- Iteration 2( 56) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.19406E-05 rms(broyden)= 0.19398E-05
rms(prec ) = 0.20409E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4891
3.4148 2.5090 2.3380 1.6426 1.1742 1.1742 1.4582 1.0896 1.0896 0.4307
0.5062 0.3029 0.3029 0.3467 0.3240 0.3240 0.2636 0.2636 0.1690 0.1690
0.1957 0.1957 0.2081 0.1692 0.1692 0.1289 0.1289 0.1671 0.1002 0.1002
0.1035 0.0934 0.0654 0.0654 0.0639 0.0639 0.0489 0.0489 0.0277 0.0277
0.0131 0.0005 0.0132 0.0283
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30541750
-V(xc)+E(xc) XCENC = 1.39505937
PAW double counting = 5.33587245 -5.33034741
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.83217333
---------------------------------------------------
free energy TOTEN = -11.73700642 eV
energy without entropy = -11.73700642
----------------------------------------- Iteration 2( 57) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.23639E-05 rms(broyden)= 0.23629E-05
rms(prec ) = 0.24391E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3435
2.5572 1.4469 1.1158 1.1158 1.0101 1.0101 0.7328 0.4791 0.4233 0.2753
0.2753 0.2891 0.1792 0.1792 0.2240 0.2240 0.2359 0.2359 0.2005 0.1430
0.1430 0.1129 0.1199 0.1199 0.1219 0.1219 0.1079 0.1079 0.0700 0.0548
0.0548 0.0548 0.0548 0.0387 0.0270 0.0270 0.0178 0.0082 0.0006 0.0231
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30541763
-V(xc)+E(xc) XCENC = 1.39505968
PAW double counting = 5.33586550 -5.33034047
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.83217299
---------------------------------------------------
free energy TOTEN = -11.73700591 eV
energy without entropy = -11.73700591
----------------------------------------- Iteration 2( 58) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.17137E-05 rms(broyden)= 0.17128E-05
rms(prec ) = 0.17690E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3477
2.4695 1.4756 1.1055 1.1055 1.0559 0.8184 0.8184 0.7346 0.5004 0.2743
0.2743 0.3193 0.3193 0.1760 0.1760 0.2166 0.2166 0.2343 0.2343 0.1474
0.1474 0.1950 0.1134 0.1170 0.1170 0.1265 0.1265 0.1062 0.1062 0.0699
0.0554 0.0554 0.0535 0.0535 0.0388 0.0271 0.0271 0.0178 0.0080 0.0006
0.0229
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30541768
-V(xc)+E(xc) XCENC = 1.39505989
PAW double counting = 5.33587325 -5.33034822
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.83217213
---------------------------------------------------
free energy TOTEN = -11.73700489 eV
energy without entropy = -11.73700489
----------------------------------------- Iteration 2( 59) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.24688E-05 rms(broyden)= 0.24683E-05
rms(prec ) = 0.25221E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3530
2.4474 1.2745 1.2051 1.2051 1.0272 1.0272 0.8865 0.7069 0.5217 0.3012
0.3012 0.3543 0.3543 0.3092 0.2517 0.2096 0.2096 0.1667 0.1667 0.2197
0.1433 0.1433 0.1132 0.1805 0.1064 0.1064 0.1213 0.1213 0.1098 0.1098
0.0699 0.0559 0.0559 0.0511 0.0511 0.0381 0.0266 0.0266 0.0182 0.0086
0.0006 0.0233
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30541761
-V(xc)+E(xc) XCENC = 1.39505978
PAW double counting = 5.33587875 -5.33035373
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.83217176
---------------------------------------------------
free energy TOTEN = -11.73700457 eV
energy without entropy = -11.73700457
----------------------------------------- Iteration 2( 60) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.17438E-05 rms(broyden)= 0.17432E-05
rms(prec ) = 0.18038E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3508
2.4613 1.4428 1.4428 1.2380 0.8257 0.8257 0.8150 0.7196 0.5440 0.3681
0.3681 0.3792 0.3515 0.3515 0.2474 0.2474 0.2109 0.2109 0.1526 0.1526
0.1280 0.1280 0.1732 0.1618 0.1618 0.1122 0.1135 0.1135 0.0695 0.0695
0.0856 0.0856 0.0699 0.0595 0.0595 0.0209 0.0227 0.0227 0.0316 0.0316
0.0022 0.0022 0.0044
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30541757
-V(xc)+E(xc) XCENC = 1.39505977
PAW double counting = 5.33588186 -5.33035684
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.83217160
---------------------------------------------------
free energy TOTEN = -11.73700437 eV
energy without entropy = -11.73700437
change of polarisation eV/A/(eV/A) component 2 : 0.000 24.502 0.000
dielectric tensor component 2 : 0.000 9.729 0.000
--------------------------------------------------------------------------------------------------------
PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (e Angst)
-----------------------------------------------------------------------------
0.00033 0.34858 0.00103 ( -0.00002 -0.01484 -0.00000)
0.34858 -0.00050 0.04173 ( -0.01484 0.00004 0.00028)
0.00101 0.04172 0.00100 ( -0.00000 0.00028 0.00001)
PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (C/m^2)
-----------------------------------------------------------------------------
0.00001 0.01100 0.00003
0.01100 -0.00002 0.00132
0.00003 0.00132 0.00003
POSITION DIRECTION 2 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.51317 5.36919 5.56779 0.07723 -2.13922 0.00388 ( 0.82154 6.00000)
2.07020 4.67217 2.03869 0.09431 -2.12751 -0.02376 ( 0.82151 6.00000)
5.65357 0.34851 1.49040 -0.08108 -2.14700 -0.00551 ( 0.82158 6.00000)
5.09654 9.69285 5.01949 -0.06963 -2.13687 -0.00115 ( 0.82157 6.00000)
5.65357 4.67217 1.49040 0.08115 -2.14686 0.00532 ( 0.82158 6.00000)
5.09654 5.36919 5.01949 0.06965 -2.13695 0.00102 ( 0.82157 6.00000)
1.51317 9.69285 5.56779 -0.07733 -2.13907 -0.00366 ( 0.82154 6.00000)
2.07020 0.34851 2.03869 -0.09432 -2.12758 0.02385 ( 0.82151 6.00000)
7.05856 2.51034 3.98833 0.00008 -6.41778 -0.00004 ( 0.82230 6.00000)
3.63155 7.53102 0.45924 -0.00002 -6.44387 -0.00006 ( 0.82228 6.00000)
0.04818 7.53102 3.06986 0.00004 -6.45115 0.00004 ( 0.82228 6.00000)
3.53519 2.51034 6.59895 0.00004 -6.46608 0.00005 ( 0.82229 6.00000)
0.00000 0.00000 3.52909 -0.14895 8.02122 0.82315 ( -0.29222 12.00000)
3.58337 0.00000 0.00000 -0.04181 8.05035 -0.83776 ( -0.29211 12.00000)
0.00000 5.02068 3.52909 0.14883 8.02125 -0.82310 ( -0.29222 12.00000)
3.58337 5.02068 0.00000 0.04177 8.05029 0.83775 ( -0.29211 12.00000)
0.35256 2.51034 0.08055 -0.00003 2.70508 0.00005 ( 1.67352 10.00000)
3.23081 7.53102 3.60964 -0.00000 2.69366 0.00008 ( 1.67366 10.00000)
6.81418 7.53102 6.97764 0.00004 2.69936 -0.00007 ( 1.67360 10.00000)
3.93593 2.51034 3.44855 -0.00001 2.69220 -0.00007 ( 1.67474 10.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): -0.00004 0.05349 0.00000
--------------------------------------------------------------------------------------------------------
Linear response to external field, progress :
Direction: 3
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.0581858600
B/A-ratio = 1.0153800314
C/A-ratio = 1.4226542824
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, 7.0581858600)
A2 = ( 7.1667409800, 0.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 10.0413583400, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 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 = -11.46809658
---------------------------------------------------
free energy TOTEN = -11.46809658 eV
energy without entropy = -11.46809658
----------------------------------------- Iteration 3( 2) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.60398E+00 rms(broyden)= 0.60368E+00
rms(prec ) = 0.81337E+00
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.98664161
---------------------------------------------------
free energy TOTEN = -12.98664161 eV
energy without entropy = -12.98664161
----------------------------------------- Iteration 3( 3) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.29961E+00 rms(broyden)= 0.29958E+00
rms(prec ) = 0.37882E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6806
1.6806
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.36391743
-V(xc)+E(xc) XCENC = 0.24822971
PAW double counting = 1.43486082 -1.43597171
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.89634354
---------------------------------------------------
free energy TOTEN = -12.01314215 eV
energy without entropy = -12.01314215
----------------------------------------- Iteration 3( 4) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.11101E+00 rms(broyden)= 0.11096E+00
rms(prec ) = 0.13076E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7380
1.3720 2.1040
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.03657715
-V(xc)+E(xc) XCENC = 0.84870228
PAW double counting = 4.75317483 -4.75154490
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.49889041
---------------------------------------------------
free energy TOTEN = -11.68513534 eV
energy without entropy = -11.68513534
----------------------------------------- Iteration 3( 5) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.38915E-01 rms(broyden)= 0.38889E-01
rms(prec ) = 0.45845E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6387
1.2349 1.6008 2.0804
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.21536943
-V(xc)+E(xc) XCENC = 1.17070790
PAW double counting = 5.99780247 -5.99334888
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.54774514
---------------------------------------------------
free energy TOTEN = -11.58795308 eV
energy without entropy = -11.58795308
----------------------------------------- Iteration 3( 6) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.16496E-01 rms(broyden)= 0.16463E-01
rms(prec ) = 0.18382E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7493
2.4852 1.2093 1.2093 2.0935
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.28296394
-V(xc)+E(xc) XCENC = 1.30174041
PAW double counting = 5.88533254 -5.88007013
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.57453865
---------------------------------------------------
free energy TOTEN = -11.55049978 eV
energy without entropy = -11.55049978
----------------------------------------- Iteration 3( 7) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.61452E-02 rms(broyden)= 0.61241E-02
rms(prec ) = 0.66737E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7647
2.6020 2.6020 1.5375 1.0410 1.0410
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30864214
-V(xc)+E(xc) XCENC = 1.36170654
PAW double counting = 5.57375510 -5.56827989
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59247064
---------------------------------------------------
free energy TOTEN = -11.53393103 eV
energy without entropy = -11.53393103
----------------------------------------- Iteration 3( 8) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.14702E-02 rms(broyden)= 0.14504E-02
rms(prec ) = 0.17015E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6912
3.0252 2.2484 1.6685 1.2526 1.1206 0.8319
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31840400
-V(xc)+E(xc) XCENC = 1.37410341
PAW double counting = 5.41144113 -5.40607174
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59141342
---------------------------------------------------
free energy TOTEN = -11.53034462 eV
energy without entropy = -11.53034462
----------------------------------------- Iteration 3( 9) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.63539E-03 rms(broyden)= 0.62737E-03
rms(prec ) = 0.66905E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7291
3.2514 2.5028 1.8783 1.3150 1.3150 0.9206 0.9206
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32023127
-V(xc)+E(xc) XCENC = 1.37823125
PAW double counting = 5.41635117 -5.41096509
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59250603
---------------------------------------------------
free energy TOTEN = -11.52911999 eV
energy without entropy = -11.52911999
----------------------------------------- Iteration 3( 10) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.75351E-03 rms(broyden)= 0.75183E-03
rms(prec ) = 0.80043E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7587
3.1179 2.8111 2.4143 1.5654 1.3807 1.0382 1.0382 0.7041
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32047027
-V(xc)+E(xc) XCENC = 1.37858714
PAW double counting = 5.40317086 -5.39780366
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59253805
---------------------------------------------------
free energy TOTEN = -11.52905398 eV
energy without entropy = -11.52905398
----------------------------------------- Iteration 3( 11) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.10441E-03 rms(broyden)= 0.10148E-03
rms(prec ) = 0.11391E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7086
3.3119 2.6469 2.5604 1.6902 1.3894 1.1354 1.0250 0.9194 0.6991
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31998195
-V(xc)+E(xc) XCENC = 1.37823821
PAW double counting = 5.41962058 -5.41424771
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59281143
---------------------------------------------------
free energy TOTEN = -11.52918230 eV
energy without entropy = -11.52918230
----------------------------------------- Iteration 3( 12) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.10299E-03 rms(broyden)= 0.10237E-03
rms(prec ) = 0.10685E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7150
3.7326 2.8261 2.4503 1.7682 1.5544 1.1365 1.1365 0.9883 0.8949 0.6621
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31993857
-V(xc)+E(xc) XCENC = 1.37829472
PAW double counting = 5.42084608 -5.41547211
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59289717
---------------------------------------------------
free energy TOTEN = -11.52916705 eV
energy without entropy = -11.52916705
----------------------------------------- Iteration 3( 13) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.17022E-04 rms(broyden)= 0.16374E-04
rms(prec ) = 0.19361E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6974
3.5976 2.8891 2.5183 2.0538 1.6075 1.3975 1.1431 1.0190 1.0190 0.7884
0.6381
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31991548
-V(xc)+E(xc) XCENC = 1.37828969
PAW double counting = 5.42282685 -5.41745326
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59291579
---------------------------------------------------
free energy TOTEN = -11.52916799 eV
energy without entropy = -11.52916799
----------------------------------------- Iteration 3( 14) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.18824E-04 rms(broyden)= 0.18716E-04
rms(prec ) = 0.19917E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6818
3.7115 2.9695 2.6059 2.2675 1.5777 1.5777 1.2076 1.1286 0.9632 0.9047
0.6996 0.5675
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31988764
-V(xc)+E(xc) XCENC = 1.37825151
PAW double counting = 5.42313861 -5.41776511
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59291650
---------------------------------------------------
free energy TOTEN = -11.52917914 eV
energy without entropy = -11.52917914
----------------------------------------- Iteration 3( 15) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.58287E-05 rms(broyden)= 0.57750E-05
rms(prec ) = 0.62510E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7071
4.1548 3.0176 2.7007 2.3123 1.7381 1.6366 1.3483 1.1580 1.0673 0.9374
0.8648 0.6986 0.5578
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31988193
-V(xc)+E(xc) XCENC = 1.37825042
PAW double counting = 5.42342900 -5.41805571
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59292227
---------------------------------------------------
free energy TOTEN = -11.52918050 eV
energy without entropy = -11.52918050
----------------------------------------- Iteration 3( 16) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.41219E-05 rms(broyden)= 0.41041E-05
rms(prec ) = 0.43600E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6429
3.9306 3.0138 2.6679 2.3696 2.0679 1.5874 1.3639 1.1551 1.0489 1.0247
0.8958 0.7425 0.6366 0.4954
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31988316
-V(xc)+E(xc) XCENC = 1.37825434
PAW double counting = 5.42354896 -5.41817584
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59292376
---------------------------------------------------
free energy TOTEN = -11.52917944 eV
energy without entropy = -11.52917944
----------------------------------------- Iteration 3( 17) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.22159E-05 rms(broyden)= 0.22117E-05
rms(prec ) = 0.23273E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6169
3.9694 3.0610 2.8093 2.3700 2.3700 1.6196 1.4174 1.1320 1.1320 0.9920
0.9477 0.7668 0.6499 0.5078 0.5078
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31988461
-V(xc)+E(xc) XCENC = 1.37825261
PAW double counting = 5.42344836 -5.41807529
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59291969
---------------------------------------------------
free energy TOTEN = -11.52917863 eV
energy without entropy = -11.52917863
----------------------------------------- Iteration 3( 18) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.31391E-05 rms(broyden)= 0.31370E-05
rms(prec ) = 0.32704E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6211
4.4024 3.1297 2.8595 2.4224 2.4224 1.6975 1.4524 1.2438 1.0984 0.9682
0.9682 0.8197 0.8197 0.7151 0.5669 0.3506
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31988485
-V(xc)+E(xc) XCENC = 1.37825307
PAW double counting = 5.42344819 -5.41807513
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59291928
---------------------------------------------------
free energy TOTEN = -11.52917800 eV
energy without entropy = -11.52917800
----------------------------------------- Iteration 3( 19) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.11953E-05 rms(broyden)= 0.11913E-05
rms(prec ) = 0.12567E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5839
4.4341 3.1236 2.8125 2.4370 2.4370 1.7283 1.4289 1.4289 1.0632 1.0632
0.9989 0.9422 0.9422 0.7076 0.5897 0.4879 0.3011
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31988450
-V(xc)+E(xc) XCENC = 1.37825388
PAW double counting = 5.42348831 -5.41811527
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59292030
---------------------------------------------------
free energy TOTEN = -11.52917787 eV
energy without entropy = -11.52917787
----------------------------------------- Iteration 3( 20) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.21299E-05 rms(broyden)= 0.21289E-05
rms(prec ) = 0.22112E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5439
4.2262 3.1190 2.8214 2.4271 2.4271 1.7716 1.5243 1.4443 1.1495 1.1495
1.0935 1.0263 0.9161 0.7355 0.6355 0.5605 0.4977 0.2653
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31988438
-V(xc)+E(xc) XCENC = 1.37825369
PAW double counting = 5.42348321 -5.41811016
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59292235
---------------------------------------------------
free energy TOTEN = -11.52918000 eV
energy without entropy = -11.52918000
----------------------------------------- Iteration 3( 21) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.68505E-06 rms(broyden)= 0.68346E-06
rms(prec ) = 0.69417E-06
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5107
4.3315 3.1864 2.8794 2.3996 2.3996 1.8955 1.5562 1.3363 1.2426 1.2426
1.1350 0.9828 0.9365 0.7388 0.5917 0.6097 0.6097 0.3895 0.2396
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31988441
-V(xc)+E(xc) XCENC = 1.37825333
PAW double counting = 5.42347272 -5.41809966
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59291416
---------------------------------------------------
free energy TOTEN = -11.52917218 eV
energy without entropy = -11.52917218
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 3 : -0.013 -0.110 24.080
dielectric tensor component 3 : -0.005 -0.039 9.579
--------------------------------------------------------------------------------------------------------
PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (e Angst)
-----------------------------------------------------------------------------
-0.03415 0.00000 -0.01312 ( -0.00168 0.00000 0.00309)
0.00000 0.01939 0.00000 ( 0.00000 -0.00282 0.00000)
-0.01309 0.00000 -0.01289 ( 0.00309 0.00000 -0.00358)
PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (C/m^2)
-----------------------------------------------------------------------------
-0.00108 0.00000 -0.00041
0.00000 0.00061 0.00000
-0.00041 0.00000 -0.00041
POSITION DIRECTION 3 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.51317 5.36919 5.56779 -2.05535 0.04502 -4.15032 ( 0.82154 6.00000)
2.07020 4.67217 2.03869 2.06690 -0.05480 -4.14982 ( 0.82151 6.00000)
5.65357 0.34851 1.49040 -2.06772 -0.05129 -4.15133 ( 0.82158 6.00000)
5.09654 9.69285 5.01949 2.06951 0.04406 -4.15751 ( 0.82157 6.00000)
5.65357 4.67217 1.49040 -2.06772 0.05129 -4.15133 ( 0.82158 6.00000)
5.09654 5.36919 5.01949 2.06951 -0.04406 -4.15751 ( 0.82157 6.00000)
1.51317 9.69285 5.56779 -2.05535 -0.04502 -4.15032 ( 0.82154 6.00000)
2.07020 0.34851 2.03869 2.06690 0.05480 -4.14982 ( 0.82151 6.00000)
7.05856 2.51034 3.98833 0.01470 0.00000 -2.20324 ( 0.82230 6.00000)
3.63155 7.53102 0.45924 -0.02107 0.00000 -2.20975 ( 0.82228 6.00000)
0.04818 7.53102 3.06986 0.01917 0.00000 -2.20890 ( 0.82228 6.00000)
3.53519 2.51034 6.59895 -0.01961 0.00000 -2.20334 ( 0.82229 6.00000)
0.00000 0.00000 3.52909 -0.86425 -1.12230 7.79718 ( -0.29222 12.00000)
3.58337 0.00000 0.00000 0.84737 1.12047 7.79292 ( -0.29211 12.00000)
0.00000 5.02068 3.52909 -0.86425 1.12230 7.79718 ( -0.29222 12.00000)
3.58337 5.02068 0.00000 0.84737 -1.12047 7.79292 ( -0.29211 12.00000)
0.35256 2.51034 0.08055 -0.21525 0.00000 2.71617 ( 1.67352 10.00000)
3.23081 7.53102 3.60964 0.22795 0.00000 2.73022 ( 1.67366 10.00000)
6.81418 7.53102 6.97764 -0.22518 0.00000 2.72922 ( 1.67360 10.00000)
3.93593 2.51034 3.44855 0.22664 0.00000 2.72310 ( 1.67474 10.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): 0.00028 0.00000 0.03571
--------------------------------------------------------------------------------------------------------
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)
------------------------------------------------------
9.975809 0.000000 -0.004746
0.000000 9.728866 0.000000
-0.004760 0.000000 9.578718
------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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)
------------------------------------------------------
9.975809 0.000000 -0.004746
0.000000 9.728866 0.000000
-0.004760 0.000000 9.578718
------------------------------------------------------
PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (e Angst)
XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------
x -0.14167 0.00168 0.00007 0.00000 0.00000 0.00903
y 0.00000 0.00000 0.00000 0.34858 0.04172 0.00000
z -0.03415 0.01939 -0.01289 0.00000 0.00000 -0.01312
PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (C/m^2)
XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------
x -0.00447 0.00005 0.00000 0.00000 0.00000 0.00028
y 0.00000 0.00000 0.00000 0.01100 0.00132 0.00000
z -0.00108 0.00061 -0.00041 0.00000 0.00000 -0.00041
BORN EFFECTIVE CHARGES (including local field effects) (in |e|, cummulative output)
---------------------------------------------------------------------------------
ion 1
1 -4.39459 0.04172 -2.13400
2 0.07728 -2.14182 0.00377
3 -2.05536 0.04502 -4.15211
ion 2
1 -4.40642 0.05507 2.13746
2 0.09432 -2.13022 -0.02380
3 2.06689 -0.05480 -4.15161
ion 3
1 -4.38443 -0.05461 -2.12244
2 -0.08111 -2.14960 -0.00541
3 -2.06773 -0.05129 -4.15311
ion 4
1 -4.38342 -0.04300 2.12694
2 -0.06964 -2.13958 -0.00108
3 2.06950 0.04406 -4.15930
ion 5
1 -4.38443 0.05461 -2.12244
2 0.08111 -2.14960 0.00541
3 -2.06773 0.05129 -4.15311
ion 6
1 -4.38342 0.04300 2.12694
2 0.06964 -2.13958 0.00108
3 2.06950 -0.04406 -4.15930
ion 7
1 -4.39459 -0.04172 -2.13400
2 -0.07728 -2.14182 -0.00377
3 -2.05536 -0.04502 -4.15211
ion 8
1 -4.40642 -0.05507 2.13746
2 -0.09432 -2.13022 0.02380
3 2.06689 0.05480 -4.15161
ion 9
1 -1.96808 0.00000 -0.20670
2 0.00000 -6.42045 0.00000
3 0.01469 0.00000 -2.20503
ion 10
1 -1.95329 0.00000 0.20297
2 0.00000 -6.44654 0.00000
3 -0.02109 0.00000 -2.21153
ion 11
1 -1.95226 0.00000 -0.19856
2 0.00000 -6.45383 0.00000
3 0.01916 0.00000 -2.21069
ion 12
1 -1.95789 0.00000 0.20704
2 0.00000 -6.46875 0.00000
3 -0.01962 0.00000 -2.20512
ion 13
1 8.04492 -0.08150 0.64718
2 -0.14889 8.01856 0.82312
3 -0.86427 -1.12230 7.79539
ion 14
1 8.03616 -0.03043 -0.66605
2 -0.04179 8.04764 -0.83775
3 0.84736 1.12047 7.79113
ion 15
1 8.04492 0.08150 0.64718
2 0.14889 8.01856 -0.82312
3 -0.86427 1.12230 7.79539
ion 16
1 8.03616 0.03043 -0.66605
2 0.04179 8.04764 0.83775
3 0.84736 -1.12047 7.79113
ion 17
1 2.70948 0.00000 -0.20206
2 0.00000 2.70240 0.00000
3 -0.21527 0.00000 2.71438
ion 18
1 2.70119 0.00000 0.20428
2 0.00000 2.69099 0.00000
3 0.22793 0.00000 2.72843
ion 19
1 2.69818 0.00000 -0.20311
2 0.00000 2.69669 0.00000
3 -0.22519 0.00000 2.72744
ion 20
1 2.69824 0.00000 0.21792
2 0.00000 2.68953 0.00000
3 0.22662 0.00000 2.72131
--------------------------------------------------------------------------------------------------------
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 3.275
2 1.154 2.111 0.011 3.275
3 1.154 2.111 0.011 3.275
4 1.154 2.111 0.011 3.275
5 1.154 2.111 0.011 3.275
6 1.154 2.111 0.011 3.275
7 1.154 2.111 0.011 3.275
8 1.154 2.111 0.011 3.275
9 1.155 2.117 0.011 3.283
10 1.155 2.115 0.011 3.281
11 1.155 2.115 0.011 3.281
12 1.155 2.115 0.011 3.281
13 2.095 5.990 1.440 9.525
14 2.095 5.990 1.441 9.525
15 2.095 5.990 1.440 9.525
16 2.095 5.990 1.441 9.525
17 2.018 5.842 0.477 8.337
18 2.018 5.842 0.479 8.339
19 2.018 5.842 0.479 8.339
20 2.020 5.845 0.487 8.351
--------------------------------------------------
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): 543.707
User time (sec): 540.084
System time (sec): 3.623
Elapsed time (sec): 555.693
Maximum memory used (kb): 166508.
Average memory used (kb): N/A
Minor page faults: 19397
Major page faults: 64
Voluntary context switches: 154183