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 23:48:31
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- 14 2.57 13 2.61 17 3.18 20 3.38 19 3.46
4 0.711 0.965 0.711- 13 2.54 14 2.56 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 2.52 14 2.57 19 3.18 18 3.38 17 3.46
8 0.289 0.035 0.289- 14 2.56 13 2.61 20 3.18 17 3.38 18 3.46
9 0.993 0.250 0.565- 13 2.54 15 2.55 17 3.18 20 3.23
10 0.507 0.750 0.065- 14 2.55 16 2.55 18 3.18 19 3.23
11 0.007 0.750 0.435- 15 2.55 13 2.56 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 0.509- 7 2.52 4 2.54 9 2.54 11 2.56 8 2.61 3 2.61 18 4.09 20 4.09
14 0.500 0.000 0.000- 10 2.55 12 2.55 4 2.56 8 2.56 7 2.57 3 2.57 17 4.09 19 4.09
15 0.000 0.500 0.500- 9 2.55 11 2.55 1 2.56 5 2.56 2 2.57 6 2.57 18 4.09 20 4.09
16 0.500 0.500 0.000- 10 2.55 12 2.55 2 2.56 6 2.56 5 2.57 1 2.57 17 4.09 19 4.09
17 0.049 0.250 0.011- 9 3.18 5 3.18 3 3.18 12 3.23 2 3.38 8 3.38 7 3.46 1 3.46
14 4.09 16 4.09
18 0.451 0.750 0.511- 10 3.18 6 3.18 4 3.18 11 3.23 1 3.38 7 3.38 2 3.46 8 3.46
13 4.09 15 4.09
19 0.951 0.750 0.989- 11 3.18 7 3.18 1 3.18 10 3.23 6 3.38 4 3.38 3 3.46 5 3.46
14 4.09 16 4.09
20 0.549 0.250 0.489- 12 3.18 8 3.18 2 3.18 9 3.23 5 3.38 3 3.38 6 3.46 4 3.46
15 4.09 13 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 1 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 .
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
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 507.9340
direct lattice vectors reciprocal lattice vectors
7.166740980 0.000000000 0.000000000 0.139533437 0.000000000 0.000000000
0.000000000 10.041358340 0.000000000 0.000000000 0.099588120 0.000000000
0.000000000 0.000000000 7.058185860 0.000000000 0.000000000 0.141679465
length of vectors
7.166740980 10.041358340 7.058185860 0.139533437 0.099588120 0.141679465
position of ions in fractional coordinates (direct lattice)
0.211137500 0.534707350 0.788841000
0.288862500 0.465292650 0.288841000
0.788862500 0.034707350 0.211159000
0.711137500 0.965292650 0.711159000
0.788862500 0.465292650 0.211159000
0.711137500 0.534707350 0.711159000
0.211137500 0.965292650 0.788841000
0.288862500 0.034707350 0.288841000
0.993276940 0.250000000 0.565064560
0.506723060 0.750000000 0.065064560
0.006723060 0.750000000 0.434935440
0.493276940 0.250000000 0.934935440
0.000000000 0.000000000 0.508501000
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 26 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 2.000000
0.250000 -0.333333 0.000000 2.000000
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 2.000000
0.000000 -0.333333 0.250000 2.000000
0.250000 0.333333 0.250000 2.000000
-0.250000 -0.333333 0.250000 2.000000
0.250000 -0.333333 -0.250000 2.000000
-0.250000 0.333333 -0.250000 2.000000
0.500000 0.333333 0.250000 2.000000
0.500000 -0.333333 0.250000 2.000000
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 2.000000
0.250000 -0.333333 0.500000 2.000000
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 2.000000
0.034883 -0.033196 0.000000 2.000000
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 2.000000
0.000000 -0.033196 0.035420 2.000000
0.034883 0.033196 0.035420 2.000000
-0.034883 -0.033196 0.035420 2.000000
0.034883 -0.033196 -0.035420 2.000000
-0.034883 0.033196 -0.035420 2.000000
0.069767 0.033196 0.035420 2.000000
0.069767 -0.033196 0.035420 2.000000
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 2.000000
0.034883 -0.033196 0.070840 2.000000
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
0.250000 -0.333333 0.000000 0.02083333 6 t-inv F
0.500000 0.333333 0.000000 0.02083333 7 t-inv F
0.000000 0.000000 0.250000 0.02083333 8 t-inv F
0.250000 0.000000 0.250000 0.02083333 9 t-inv F
-0.250000 0.000000 0.250000 0.02083333 10 t-inv F
0.500000 0.000000 0.250000 0.02083333 11 t-inv F
0.000000 0.333333 0.250000 0.02083333 12 t-inv F
0.000000 -0.333333 0.250000 0.02083333 13 t-inv F
0.250000 0.333333 0.250000 0.02083333 14 t-inv F
-0.250000 -0.333333 0.250000 0.02083333 15 t-inv F
0.250000 -0.333333 -0.250000 0.02083333 16 t-inv F
-0.250000 0.333333 -0.250000 0.02083333 17 t-inv F
0.500000 0.333333 0.250000 0.02083333 18 t-inv F
0.500000 -0.333333 0.250000 0.02083333 19 t-inv F
0.000000 0.000000 0.500000 0.02083333 20 t-inv F
0.250000 0.000000 0.500000 0.02083333 21 t-inv F
0.500000 0.000000 0.500000 0.02083333 22 t-inv F
0.000000 0.333333 0.500000 0.02083333 23 t-inv F
0.250000 0.333333 0.500000 0.02083333 24 t-inv F
0.250000 -0.333333 0.500000 0.02083333 25 t-inv F
0.500000 0.333333 0.500000 0.02083333 26 t-inv F
-0.250000 0.000000 0.000000 0.02083333 2 t-inv T
0.000000 -0.333333 0.000000 0.02083333 4 t-inv T
-0.250000 -0.333333 0.000000 0.02083333 5 t-inv T
-0.250000 0.333333 0.000000 0.02083333 6 t-inv T
-0.500000 -0.333333 0.000000 0.02083333 7 t-inv T
0.000000 0.000000 -0.250000 0.02083333 8 t-inv T
-0.250000 0.000000 -0.250000 0.02083333 9 t-inv T
0.250000 0.000000 -0.250000 0.02083333 10 t-inv T
-0.500000 0.000000 -0.250000 0.02083333 11 t-inv T
0.000000 -0.333333 -0.250000 0.02083333 12 t-inv T
0.000000 0.333333 -0.250000 0.02083333 13 t-inv T
-0.250000 -0.333333 -0.250000 0.02083333 14 t-inv T
0.250000 0.333333 -0.250000 0.02083333 15 t-inv T
-0.250000 0.333333 0.250000 0.02083333 16 t-inv T
0.250000 -0.333333 0.250000 0.02083333 17 t-inv T
-0.500000 -0.333333 -0.250000 0.02083333 18 t-inv T
-0.500000 0.333333 -0.250000 0.02083333 19 t-inv T
-0.250000 0.000000 -0.500000 0.02083333 21 t-inv T
0.000000 -0.333333 -0.500000 0.02083333 23 t-inv T
-0.250000 -0.333333 -0.500000 0.02083333 24 t-inv T
-0.250000 0.333333 -0.500000 0.02083333 25 t-inv T
-0.500000 -0.333333 -0.500000 0.02083333 26 t-inv T
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 26 k-points in BZ NKDIM = 26 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 0.042
0.03488336 -0.03319604 0.00000000 0.042
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 0.042
0.00000000 -0.03319604 0.03541987 0.042
0.03488336 0.03319604 0.03541987 0.042
-0.03488336 -0.03319604 0.03541987 0.042
0.03488336 -0.03319604 -0.03541987 0.042
-0.03488336 0.03319604 -0.03541987 0.042
0.06976672 0.03319604 0.03541987 0.042
0.06976672 -0.03319604 0.03541987 0.042
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 0.042
0.03488336 -0.03319604 0.07083973 0.042
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 0.042
0.25000000 -0.33333333 0.00000000 0.042
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 0.042
0.00000000 -0.33333333 0.25000000 0.042
0.25000000 0.33333333 0.25000000 0.042
-0.25000000 -0.33333333 0.25000000 0.042
0.25000000 -0.33333333 -0.25000000 0.042
-0.25000000 0.33333333 -0.25000000 0.042
0.50000000 0.33333333 0.25000000 0.042
0.50000000 -0.33333333 0.25000000 0.042
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 0.042
0.25000000 -0.33333333 0.50000000 0.042
0.50000000 0.33333333 0.50000000 0.042
position of ions in fractional coordinates (direct lattice)
0.21113750 0.53470735 0.78884100
0.28886250 0.46529265 0.28884100
0.78886250 0.03470735 0.21115900
0.71113750 0.96529265 0.71115900
0.78886250 0.46529265 0.21115900
0.71113750 0.53470735 0.71115900
0.21113750 0.96529265 0.78884100
0.28886250 0.03470735 0.28884100
0.99327694 0.25000000 0.56506456
0.50672306 0.75000000 0.06506456
0.00672306 0.75000000 0.43493544
0.49327694 0.25000000 0.93493544
0.00000000 0.00000000 0.50850100
0.50000000 0.00000000 0.00000000
0.00000000 0.50000000 0.50000000
0.50000000 0.50000000 0.00000000
0.04919447 0.25000000 0.01141164
0.45080553 0.75000000 0.51141164
0.95080553 0.75000000 0.98858836
0.54919447 0.25000000 0.48858836
position of ions in cartesian coordinates (Angst):
1.51316777 5.36918811 5.56778639
2.07020272 4.67217023 2.03869346
5.65357321 0.34850894 1.49039947
5.09653826 9.69284940 5.01949240
5.65357321 4.67217023 1.49039947
5.09653826 5.36918811 5.01949240
1.51316777 9.69284940 5.56778639
2.07020272 0.34850894 2.03869346
7.11855855 2.51033959 3.98833069
3.63155292 7.53101875 0.45923776
0.04818243 7.53101875 3.06985517
3.53518806 2.51033959 6.59894810
0.00000000 0.00000000 3.58909457
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 : 0.2500-0.3333 0.0000 plane waves: 4800
k-point 7 : 0.5000 0.3333 0.0000 plane waves: 4806
k-point 8 : 0.0000 0.0000 0.2500 plane waves: 4789
k-point 9 : 0.2500 0.0000 0.2500 plane waves: 4804
k-point 10 : -0.2500 0.0000 0.2500 plane waves: 4804
k-point 11 : 0.5000 0.0000 0.2500 plane waves: 4780
k-point 12 : 0.0000 0.3333 0.2500 plane waves: 4804
k-point 13 : 0.0000-0.3333 0.2500 plane waves: 4804
k-point 14 : 0.2500 0.3333 0.2500 plane waves: 4798
k-point 15 : -0.2500-0.3333 0.2500 plane waves: 4798
k-point 16 : 0.2500-0.3333-0.2500 plane waves: 4798
k-point 17 : -0.2500 0.3333-0.2500 plane waves: 4798
k-point 18 : 0.5000 0.3333 0.2500 plane waves: 4788
k-point 19 : 0.5000-0.3333 0.2500 plane waves: 4788
k-point 20 : 0.0000 0.0000 0.5000 plane waves: 4806
k-point 21 : 0.2500 0.0000 0.5000 plane waves: 4798
k-point 22 : 0.5000 0.0000 0.5000 plane waves: 4804
k-point 23 : 0.0000 0.3333 0.5000 plane waves: 4814
k-point 24 : 0.2500 0.3333 0.5000 plane waves: 4790
k-point 25 : 0.2500-0.3333 0.5000 plane waves: 4790
k-point 26 : 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 92631. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 56188. kBytes
fftplans : 307. kBytes
grid : 1566. kBytes
one-center: 311. kBytes
wavefun : 4259. 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 : 6656
total energy-change (2. order) : 0.6036426E+03 (-0.5419566E+04)
number of electron 160.0000000 magnetization
augmentation part 160.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.23590924
-Hartree energ DENC = -2177.04133911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.36068305
PAW double counting = 8695.42488641 -8570.76087583
entropy T*S EENTRO = -0.00924761
eigenvalues EBANDS = -576.95422128
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 603.64259817 eV
energy without entropy = 603.65184577 energy(sigma->0) = 603.64722197
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9472
total energy-change (2. order) :-0.7024343E+03 (-0.6919319E+03)
number of electron 160.0000000 magnetization
augmentation part 160.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.23590924
-Hartree energ DENC = -2177.04133911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.36068305
PAW double counting = 8695.42488641 -8570.76087583
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1279.39778472
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.79171767 eV
energy without entropy = -98.79171767 energy(sigma->0) = -98.79171767
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12992
total energy-change (2. order) :-0.4044687E+02 (-0.4038130E+02)
number of electron 160.0000000 magnetization
augmentation part 160.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.23590924
-Hartree energ DENC = -2177.04133911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.36068305
PAW double counting = 8695.42488641 -8570.76087583
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1319.84465747
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.23859042 eV
energy without entropy = -139.23859042 energy(sigma->0) = -139.23859042
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9088
total energy-change (2. order) :-0.3707283E+00 (-0.3706900E+00)
number of electron 160.0000000 magnetization
augmentation part 160.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.23590924
-Hartree energ DENC = -2177.04133911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.36068305
PAW double counting = 8695.42488641 -8570.76087583
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1320.21538580
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.60931875 eV
energy without entropy = -139.60931875 energy(sigma->0) = -139.60931875
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11200
total energy-change (2. order) :-0.6496595E-02 (-0.6496506E-02)
number of electron 160.0000210 magnetization
augmentation part -16.1310539 magnetization
Broyden mixing:
rms(total) = 0.31167E+01 rms(broyden)= 0.31164E+01
rms(prec ) = 0.36158E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.23590924
-Hartree energ DENC = -2177.04133911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.36068305
PAW double counting = 8695.42488641 -8570.76087583
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1320.22188239
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.61581534 eV
energy without entropy = -139.61581534 energy(sigma->0) = -139.61581534
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8128
total energy-change (2. order) : 0.1190233E+02 (-0.3269781E+01)
number of electron 160.0000199 magnetization
augmentation part -15.2634438 magnetization
Broyden mixing:
rms(total) = 0.15974E+01 rms(broyden)= 0.15972E+01
rms(prec ) = 0.16435E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4366
1.4366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.23590924
-Hartree energ DENC = -2114.65875113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 447.03720139
PAW double counting = 10939.86163025 -10830.58051809
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1355.99575856
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.71348362 eV
energy without entropy = -127.71348362 energy(sigma->0) = -127.71348362
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11328
total energy-change (2. order) :-0.3411469E-01 (-0.2662932E+00)
number of electron 160.0000194 magnetization
augmentation part -15.3023063 magnetization
Broyden mixing:
rms(total) = 0.87417E+00 rms(broyden)= 0.87406E+00
rms(prec ) = 0.89983E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8317
1.2131 2.4503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.23590924
-Hartree energ DENC = -2104.87661288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 447.63244026
PAW double counting = 13433.31592658 -13326.89363494
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1363.54842984
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.74759831 eV
energy without entropy = -127.74759831 energy(sigma->0) = -127.74759831
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7936
total energy-change (2. order) :-0.6696918E-01 (-0.8330992E-01)
number of electron 160.0000194 magnetization
augmentation part -15.4886390 magnetization
Broyden mixing:
rms(total) = 0.15241E+00 rms(broyden)= 0.15236E+00
rms(prec ) = 0.20773E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4971
2.3754 1.0579 1.0579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.23590924
-Hartree energ DENC = -2117.43146561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.72571389
PAW double counting = 16315.48652788 -16205.74820050
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1355.46985565
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.81456748 eV
energy without entropy = -127.81456748 energy(sigma->0) = -127.81456748
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9728
total energy-change (2. order) : 0.5255323E-01 (-0.2973771E-01)
number of electron 160.0000194 magnetization
augmentation part -15.3732447 magnetization
Broyden mixing:
rms(total) = 0.48459E-01 rms(broyden)= 0.48434E-01
rms(prec ) = 0.59032E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3977
2.2667 1.3594 0.9823 0.9823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.23590924
-Hartree energ DENC = -2112.50327394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.75151834
PAW double counting = 16166.76823478 -16058.06364806
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1359.33755790
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.76201426 eV
energy without entropy = -127.76201426 energy(sigma->0) = -127.76201426
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9216
total energy-change (2. order) :-0.3987042E-03 (-0.1852448E-02)
number of electron 160.0000193 magnetization
augmentation part -15.4004752 magnetization
Broyden mixing:
rms(total) = 0.22014E-01 rms(broyden)= 0.22008E-01
rms(prec ) = 0.27664E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5661
2.6455 2.2740 1.0558 1.0558 0.7995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.23590924
-Hartree energ DENC = -2114.84661477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.83025830
PAW double counting = 16096.84958764 -15987.72314822
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1357.49520842
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.76241296 eV
energy without entropy = -127.76241296 energy(sigma->0) = -127.76241296
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9792
total energy-change (2. order) :-0.1982357E-02 (-0.2920526E-03)
number of electron 160.0000193 magnetization
augmentation part -15.3950957 magnetization
Broyden mixing:
rms(total) = 0.13256E-01 rms(broyden)= 0.13255E-01
rms(prec ) = 0.15411E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4908
2.5692 2.3182 1.2202 1.0865 0.8753 0.8753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.23590924
-Hartree energ DENC = -2116.19985936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.96345039
PAW double counting = 16114.80186560 -16005.36765519
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.58490927
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.76439532 eV
energy without entropy = -127.76439532 energy(sigma->0) = -127.76439532
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9856
total energy-change (2. order) : 0.6670926E-04 (-0.6536372E-04)
number of electron 160.0000193 magnetization
augmentation part -15.3884328 magnetization
Broyden mixing:
rms(total) = 0.36393E-02 rms(broyden)= 0.36381E-02
rms(prec ) = 0.39951E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5540
2.6166 2.6166 1.4332 1.4332 0.9797 0.9797 0.8188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.23590924
-Hartree energ DENC = -2115.85294440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.95604827
PAW double counting = 16103.96972488 -15994.62446959
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.83540029
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.76432861 eV
energy without entropy = -127.76432861 energy(sigma->0) = -127.76432861
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9856
total energy-change (2. order) :-0.4942907E-04 (-0.7959831E-05)
number of electron 160.0000193 magnetization
augmentation part -15.3896943 magnetization
Broyden mixing:
rms(total) = 0.28360E-02 rms(broyden)= 0.28359E-02
rms(prec ) = 0.34226E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5337
2.8707 2.3234 1.8370 1.2560 1.2560 0.8896 0.9185 0.9185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.23590924
-Hartree energ DENC = -2115.95870280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.95971196
PAW double counting = 16090.34547449 -15981.00225025
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.73132395
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.76437804 eV
energy without entropy = -127.76437804 energy(sigma->0) = -127.76437804
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9728
total energy-change (2. order) : 0.1567047E-05 (-0.5128207E-05)
number of electron 160.0000193 magnetization
augmentation part -15.3882443 magnetization
Broyden mixing:
rms(total) = 0.63688E-03 rms(broyden)= 0.63661E-03
rms(prec ) = 0.76093E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5604
3.0005 2.5562 1.7389 1.4973 1.2688 1.2688 0.8968 0.9081 0.9081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.23590924
-Hartree energ DENC = -2115.87866507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.96146128
PAW double counting = 16096.29878353 -15986.97889576
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.78977297
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.76437647 eV
energy without entropy = -127.76437647 energy(sigma->0) = -127.76437647
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9792
total energy-change (2. order) :-0.2933702E-06 (-0.4174278E-06)
number of electron 160.0000193 magnetization
augmentation part -15.3882443 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.23590924
-Hartree energ DENC = -2115.90378819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.96233061
PAW double counting = 16095.15117452 -15985.83014210
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.76666413
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.76437676 eV
energy without entropy = -127.76437676 energy(sigma->0) = -127.76437676
--------------------------------------------------------------------------------------------------------
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)
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16 -80.3315 17 -35.0104 18 -35.0304 19 -35.0278 20 -35.0086
E-fermi : 3.9330 XC(G=0): -9.4178 alpha+bet :-11.1188
Fermi energy: 3.9329705345
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123 11.4546 0.00000
124 11.4615 0.00000
125 11.7428 0.00000
126 11.7564 0.00000
127 11.8975 0.00000
128 11.9073 0.00000
k-point 25 : 0.2500 -0.3333 0.5000
band No. band energies occupation
1 -45.3182 2.00000
2 -45.3181 2.00000
3 -45.3172 2.00000
4 -45.3129 2.00000
5 -23.3696 2.00000
6 -23.3683 2.00000
7 -23.3654 2.00000
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9 -23.3649 2.00000
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11 -23.3600 2.00000
12 -23.3576 2.00000
13 -23.3497 2.00000
14 -23.3496 2.00000
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16 -23.3470 2.00000
17 -22.8223 2.00000
18 -22.8195 2.00000
19 -22.8029 2.00000
20 -22.8006 2.00000
21 -8.7999 2.00000
22 -8.7980 2.00000
23 -8.6514 2.00000
24 -8.6266 2.00000
25 -8.4748 2.00000
26 -8.4598 2.00000
27 -8.2179 2.00000
28 -8.2096 2.00000
29 -8.1353 2.00000
30 -8.1242 2.00000
31 -8.0979 2.00000
32 -8.0958 2.00000
33 -7.5296 2.00000
34 -7.4828 2.00000
35 -7.3909 2.00000
36 -7.3771 2.00000
37 -7.3045 2.00000
38 -7.2749 2.00000
39 -7.1362 2.00000
40 -7.1325 2.00000
41 -7.0469 2.00000
42 -7.0379 2.00000
43 -6.8954 2.00000
44 -6.8787 2.00000
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53 0.9116 2.00000
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55 1.1354 2.00000
56 1.1433 2.00000
57 1.1746 2.00000
58 1.1961 2.00000
59 1.2614 2.00000
60 1.2719 2.00000
61 1.4032 2.00000
62 1.4736 2.00000
63 1.4948 2.00000
64 1.5388 2.00000
65 1.8390 2.00000
66 1.8586 2.00000
67 2.1691 2.00000
68 2.1895 2.00000
69 2.5774 2.00000
70 2.6297 2.00000
71 2.6720 2.00000
72 2.7256 2.00000
73 2.7749 2.00000
74 2.8124 2.00000
75 2.9790 2.00000
76 2.9825 2.00000
77 3.0684 2.00000
78 3.0809 2.00000
79 3.4186 2.00000
80 3.4221 2.00000
81 5.4693 0.00000
82 5.4754 0.00000
83 6.0810 0.00000
84 6.1138 0.00000
85 6.1697 0.00000
86 6.1799 0.00000
87 6.3422 0.00000
88 6.3493 0.00000
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90 6.4407 0.00000
91 6.5794 0.00000
92 6.5901 0.00000
93 7.7118 0.00000
94 7.7202 0.00000
95 7.9836 0.00000
96 7.9906 0.00000
97 8.2275 0.00000
98 8.2378 0.00000
99 8.5121 0.00000
100 8.5225 0.00000
101 8.7479 0.00000
102 8.7566 0.00000
103 8.8454 0.00000
104 8.8596 0.00000
105 9.0735 0.00000
106 9.0803 0.00000
107 9.3429 0.00000
108 9.3451 0.00000
109 9.4610 0.00000
110 9.4657 0.00000
111 9.5601 0.00000
112 9.5622 0.00000
113 9.8555 0.00000
114 9.8682 0.00000
115 10.0528 0.00000
116 10.0545 0.00000
117 10.2208 0.00000
118 10.2267 0.00000
119 10.3977 0.00000
120 10.4013 0.00000
121 11.1608 0.00000
122 11.1645 0.00000
123 11.4569 0.00000
124 11.4584 0.00000
125 11.7491 0.00000
126 11.7520 0.00000
127 11.9021 0.00000
128 11.9039 0.00000
k-point 26 : 0.5000 0.3333 0.5000
band No. band energies occupation
1 -45.3182 2.00000
2 -45.3181 2.00000
3 -45.3173 2.00000
4 -45.3129 2.00000
5 -23.3700 2.00000
6 -23.3691 2.00000
7 -23.3673 2.00000
8 -23.3667 2.00000
9 -23.3662 2.00000
10 -23.3651 2.00000
11 -23.3601 2.00000
12 -23.3576 2.00000
13 -23.3478 2.00000
14 -23.3477 2.00000
15 -23.3463 2.00000
16 -23.3454 2.00000
17 -22.8220 2.00000
18 -22.8196 2.00000
19 -22.8026 2.00000
20 -22.8008 2.00000
21 -8.8709 2.00000
22 -8.8660 2.00000
23 -8.6815 2.00000
24 -8.6753 2.00000
25 -8.4210 2.00000
26 -8.4199 2.00000
27 -8.2450 2.00000
28 -8.2417 2.00000
29 -8.0567 2.00000
30 -8.0544 2.00000
31 -8.0318 2.00000
32 -8.0288 2.00000
33 -7.5902 2.00000
34 -7.5579 2.00000
35 -7.4737 2.00000
36 -7.4602 2.00000
37 -7.2687 2.00000
38 -7.2471 2.00000
39 -7.1393 2.00000
40 -7.1349 2.00000
41 -6.9156 2.00000
42 -6.9109 2.00000
43 -6.9062 2.00000
44 -6.8939 2.00000
45 -0.1436 2.00000
46 -0.1417 2.00000
47 -0.0021 2.00000
48 0.0002 2.00000
49 0.3774 2.00000
50 0.3818 2.00000
51 0.5396 2.00000
52 0.5413 2.00000
53 0.9747 2.00000
54 0.9826 2.00000
55 1.0168 2.00000
56 1.0219 2.00000
57 1.2851 2.00000
58 1.2898 2.00000
59 1.4109 2.00000
60 1.4129 2.00000
61 1.6382 2.00000
62 1.6605 2.00000
63 1.7923 2.00000
64 1.8177 2.00000
65 1.9300 2.00000
66 1.9590 2.00000
67 2.2087 2.00000
68 2.2335 2.00000
69 2.3154 2.00000
70 2.3169 2.00000
71 2.4942 2.00000
72 2.5287 2.00000
73 2.8158 2.00000
74 2.8247 2.00000
75 2.8571 2.00000
76 2.8625 2.00000
77 2.9628 2.00000
78 2.9946 2.00000
79 3.4464 2.00000
80 3.4563 2.00000
81 5.3291 0.00000
82 5.3316 0.00000
83 6.0999 0.00000
84 6.1077 0.00000
85 6.1263 0.00000
86 6.1351 0.00000
87 6.2641 0.00000
88 6.2678 0.00000
89 6.6747 0.00000
90 6.6778 0.00000
91 6.7537 0.00000
92 6.7583 0.00000
93 7.5952 0.00000
94 7.5969 0.00000
95 7.7897 0.00000
96 7.7932 0.00000
97 8.4416 0.00000
98 8.4521 0.00000
99 8.5877 0.00000
100 8.5886 0.00000
101 8.7974 0.00000
102 8.8063 0.00000
103 9.0122 0.00000
104 9.0129 0.00000
105 9.1734 0.00000
106 9.1819 0.00000
107 9.3073 0.00000
108 9.3147 0.00000
109 9.3461 0.00000
110 9.3476 0.00000
111 9.8087 0.00000
112 9.8112 0.00000
113 10.0210 0.00000
114 10.0236 0.00000
115 10.1395 0.00000
116 10.1434 0.00000
117 10.3724 0.00000
118 10.3780 0.00000
119 10.4614 0.00000
120 10.4705 0.00000
121 11.4015 0.00000
122 11.4077 0.00000
123 11.4699 0.00000
124 11.4805 0.00000
125 11.4823 0.00000
126 11.4907 0.00000
127 11.7700 0.00000
128 11.7801 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
39.528 45.395 -0.002 -0.002 0.002 -0.002 -0.002 0.002
45.395 52.136 -0.002 -0.002 0.002 -0.003 -0.003 0.003
-0.002 -0.002 8.262 -0.000 -0.000 11.200 -0.001 -0.000
-0.002 -0.002 -0.000 8.266 0.004 -0.001 11.205 0.005
0.002 0.002 -0.000 0.004 8.266 -0.000 0.005 11.205
-0.002 -0.003 11.200 -0.001 -0.000 15.201 -0.001 -0.000
-0.002 -0.003 -0.001 11.205 0.005 -0.001 15.208 0.006
0.002 0.003 -0.000 0.005 11.205 -0.000 0.006 15.208
total augmentation occupancy for first ion, spin component: 1
9.162 -4.930 -0.147 -0.249 0.131 0.054 0.100 -0.047
-4.930 3.032 0.131 0.216 -0.117 -0.044 -0.080 0.039
-0.147 0.131 3.792 -0.001 -0.030 -1.054 0.009 0.012
-0.249 0.216 -0.001 4.339 0.552 0.009 -1.353 -0.303
0.131 -0.117 -0.030 0.552 4.357 0.012 -0.302 -1.364
0.054 -0.044 -1.054 0.009 0.012 0.315 -0.004 -0.006
0.100 -0.080 0.009 -1.353 -0.302 -0.004 0.450 0.137
-0.047 0.039 0.012 -0.303 -1.364 -0.006 0.137 0.455
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 565.26314 565.26314 565.26314
Ewald -3050.73501 -2954.24869 -3035.27796 0.03533 -0.23840 0.42756
Hartree 686.69867 738.62445 690.58338 0.02982 -0.06477 0.13931
E(xc) -591.87351 -591.70442 -591.82784 0.00005 -0.00055 0.00110
Local -510.87884 -659.57022 -529.85850 -0.06346 0.30659 -0.57494
n-local 708.28747 709.73518 709.46054 -0.00199 0.00128 -0.00960
augment -226.20290 -226.24473 -226.50332 0.00051 -0.00181 0.00571
Kinetic 2417.53944 2416.28148 2415.92913 -0.00253 -0.02412 0.04308
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.9015507 -1.8638194 -2.2314435 -0.0022740 -0.0217828 0.0322290
in kB -5.9980657 -5.8790498 -7.0386473 -0.0071728 -0.0687096 0.1016601
external PRESSURE = -6.3052543 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 -.125E+02 -.189E+02 -.125E+02 0.127E+02 0.190E+02 0.255E+00 -.257E+00 -.109E+00 0.269E-03 -.204E-03 0.520E-04
-.123E+02 0.127E+02 -.188E+02 0.125E+02 -.129E+02 0.189E+02 -.252E+00 0.245E+00 -.106E+00 0.757E-04 0.207E-03 -.278E-03
-.171E+02 -.115E+02 0.142E+02 0.172E+02 0.118E+02 -.145E+02 -.102E+00 -.323E+00 0.364E+00 0.113E-03 -.195E-03 0.326E-03
0.173E+02 0.135E+02 0.181E+02 -.173E+02 -.137E+02 -.183E+02 0.255E-01 0.191E+00 0.235E+00 0.449E-03 0.219E-03 -.170E-03
-.124E+02 0.127E+02 0.187E+02 0.127E+02 -.130E+02 -.188E+02 -.252E+00 0.243E+00 0.110E+00 -.280E-03 0.208E-03 -.609E-04
0.124E+02 -.125E+02 0.189E+02 -.127E+02 0.128E+02 -.190E+02 0.254E+00 -.256E+00 0.113E+00 -.686E-04 -.202E-03 0.284E-03
0.721E+01 0.139E+02 -.235E+02 -.762E+01 -.140E+02 0.233E+02 0.464E+00 0.163E+00 0.214E+00 -.246E-03 0.222E-03 -.445E-03
-.760E+01 -.118E+02 -.198E+02 0.799E+01 0.120E+02 0.198E+02 -.447E+00 -.305E+00 -.974E-04 -.315E-03 -.193E-03 0.142E-03
-.125E+02 -.188E+01 -.272E+02 0.126E+02 0.181E+01 0.274E+02 -.496E-01 0.760E-01 -.193E+00 0.488E-04 -.348E-03 -.152E-04
0.125E+02 -.145E+00 -.306E+02 -.126E+02 0.147E+00 0.309E+02 0.374E-01 -.111E-01 -.304E+00 -.383E-04 -.319E-03 -.163E-04
0.126E+02 -.210E+01 0.327E+02 -.126E+02 0.202E+01 -.330E+02 0.580E-01 0.938E-01 0.317E+00 -.638E-04 0.306E-03 0.775E-04
-.125E+02 -.164E+00 0.294E+02 0.126E+02 0.166E+00 -.296E+02 -.712E-01 -.133E-01 0.196E+00 0.615E-04 0.315E-03 0.681E-05
0.170E+00 -.659E+00 0.119E+02 -.173E+00 0.660E+00 -.119E+02 -.150E-01 0.597E-02 -.548E+00 -.464E-04 0.153E-05 0.431E-04
0.173E+00 0.106E+00 -.229E+01 -.249E-13 0.711E-13 0.279E+01 -.651E-01 -.322E-01 -.157E+00 0.778E-04 0.508E-04 0.587E-04
0.356E-02 0.112E+00 0.803E+00 -.320E-13 0.142E-13 -.805E+00 -.159E-02 -.477E-01 -.995E-03 0.211E-05 0.311E-04 0.523E-04
-.117E-02 -.340E-03 -.485E+00 0.178E-13 -.711E-13 0.479E+00 0.196E-02 -.656E-02 0.578E-02 0.139E-05 -.159E-04 -.372E-04
0.315E+02 0.941E-01 0.101E+02 -.312E+02 -.119E+00 -.992E+01 -.354E+00 0.186E-01 -.132E+00 -.142E-03 -.385E-05 -.219E-03
-.316E+02 0.254E-02 0.142E+02 0.312E+02 -.397E-01 -.142E+02 0.394E+00 0.243E-01 -.298E-01 0.112E-03 -.135E-04 -.213E-03
-.316E+02 0.229E+00 -.159E+02 0.311E+02 -.260E+00 0.159E+02 0.404E+00 0.204E-01 0.299E-01 0.111E-03 -.836E-05 0.185E-03
0.315E+02 0.555E-01 -.117E+02 -.311E+02 -.866E-01 0.116E+02 -.364E+00 0.199E-01 0.132E+00 -.103E-03 -.125E-04 0.224E-03
-----------------------------------------------------------------------------------------------
0.796E-01 0.151E+00 -.138E+00 -.355E-14 0.706E-13 -.711E-14 -.797E-01 -.152E+00 0.137E+00 0.183E-04 0.447E-04 -.379E-05
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.51317 5.36919 5.56779 0.019615 -0.037070 -0.015172
2.07020 4.67217 2.03869 -0.019006 0.034491 -0.013441
5.65357 0.34851 1.49040 -0.009770 -0.054180 0.041701
5.09654 9.69285 5.01949 -0.036135 0.014832 0.031859
5.65357 4.67217 1.49040 -0.021052 0.035198 0.014466
5.09654 5.36919 5.01949 0.020536 -0.037865 0.017175
1.51317 9.69285 5.56779 0.058496 0.013172 0.048041
2.07020 0.34851 2.03869 -0.060450 -0.054872 -0.010269
7.11856 2.51034 3.98833 0.013358 0.000555 0.009174
3.63155 7.53102 0.45924 -0.017591 -0.009216 -0.041671
0.04818 7.53102 3.06986 -0.005515 0.007642 0.032734
3.53519 2.51034 6.59895 0.001058 -0.010215 -0.018875
0.00000 0.00000 3.58909 -0.018683 0.007525 -0.459335
3.58337 0.00000 0.00000 0.107792 0.073395 0.340947
0.00000 5.02068 3.52909 0.001984 0.063932 -0.002858
3.58337 5.02068 0.00000 0.000792 -0.006887 -0.000451
0.35256 2.51034 0.08055 0.003707 -0.005986 0.036947
3.23081 7.53102 3.60964 -0.021391 -0.012819 -0.053796
6.81418 7.53102 6.97764 -0.030722 -0.010434 0.066829
3.93593 2.51034 3.44855 0.012978 -0.011196 -0.024003
-----------------------------------------------------------------------------------
total drift: -0.000078 -0.000671 -0.001763
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -127.7643767635 eV
energy without entropy= -127.7643767635 energy(sigma->0) = -127.76437676
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response reoptimize wavefunctions
Linear response G [H, r] |phi>, progress :
Direction: 1
----------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
free energy TOTEN = -653.19531100 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
free energy TOTEN = -598.60744669 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
free energy TOTEN = -606.22934532 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.55777933 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.88528957 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.93810129 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.94791043 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.95394047 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.94891649 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.95221787 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.95292031 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.95288453 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.95308229 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.95298078 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.95300901 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.95285510 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.95302085 eV
---------------------------------------------------
------------------------ aborting loop because EDIFF is reached ----------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response G [H, r] |phi>, progress :
Direction: 2
----------------------------------------- Iteration 2( 1) ---------------------------------------
--------------------------------------------
free energy TOTEN = -644.79781279 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
--------------------------------------------
free energy TOTEN = -597.72403219 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
--------------------------------------------
free energy TOTEN = -605.60522137 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
--------------------------------------------
free energy TOTEN = -606.99965987 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.28606067 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.32881849 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.33615794 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.33908110 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 9) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.33983485 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 10) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.34002819 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 11) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.34000758 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 12) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.34003669 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 13) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.34002595 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 14) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.34000705 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 15) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.34001074 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 16) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.33999260 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 17) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.34001021 eV
---------------------------------------------------
------------------------ aborting loop because EDIFF is reached ----------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response G [H, r] |phi>, progress :
Direction: 3
----------------------------------------- Iteration 3( 1) ---------------------------------------
--------------------------------------------
free energy TOTEN = -653.38633590 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------
--------------------------------------------
free energy TOTEN = -597.60736362 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 3) ---------------------------------------
--------------------------------------------
free energy TOTEN = -605.49907131 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 4) ---------------------------------------
--------------------------------------------
free energy TOTEN = -606.85477213 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 5) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.16330225 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 6) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.20960179 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 7) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.21429427 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 8) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.21662220 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 9) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.21874373 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 10) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.21821741 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 11) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.21844174 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 12) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.21840811 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 13) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.21841814 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 14) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.21841617 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 15) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.21843240 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 16) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.21842682 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 17) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.21844185 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 1 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 .
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 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 = -11.74898725
---------------------------------------------------
free energy TOTEN = -11.74898725 eV
energy without entropy = -11.74898725
----------------------------------------- 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 = -13.40129086
---------------------------------------------------
free energy TOTEN = -13.40129086 eV
energy without entropy = -13.40129086
----------------------------------------- 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 = -13.45847487
---------------------------------------------------
free energy TOTEN = -13.45847487 eV
energy without entropy = -13.45847487
----------------------------------------- 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 = -13.46583077
---------------------------------------------------
free energy TOTEN = -13.46583077 eV
energy without entropy = -13.46583077
----------------------------------------- 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 = -13.46700048
---------------------------------------------------
free energy TOTEN = -13.46700048 eV
energy without entropy = -13.46700048
----------------------------------------- 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 = -13.46717272
---------------------------------------------------
free energy TOTEN = -13.46717272 eV
energy without entropy = -13.46717272
----------------------------------------- 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 = -13.46720427
---------------------------------------------------
free energy TOTEN = -13.46720427 eV
energy without entropy = -13.46720427
----------------------------------------- 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 = -13.46721065
---------------------------------------------------
free energy TOTEN = -13.46721065 eV
energy without entropy = -13.46721065
----------------------------------------- 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 = -13.46721252
---------------------------------------------------
free energy TOTEN = -13.46721252 eV
energy without entropy = -13.46721252
----------------------------------------- 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 = -13.46721295
---------------------------------------------------
free energy TOTEN = -13.46721295 eV
energy without entropy = -13.46721295
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 1 : 26.934 0.001 -0.007
dielectric tensor component 1 : 10.595 0.000 -0.003
--------------------------------------------------------------------------------------------------------
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 1 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 .
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 = -11.75859487
---------------------------------------------------
free energy TOTEN = -11.75859487 eV
energy without entropy = -11.75859487
----------------------------------------- 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 = -13.13240649
---------------------------------------------------
free energy TOTEN = -13.13240649 eV
energy without entropy = -13.13240649
----------------------------------------- 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 = -13.18024054
---------------------------------------------------
free energy TOTEN = -13.18024054 eV
energy without entropy = -13.18024054
----------------------------------------- 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 = -13.18686450
---------------------------------------------------
free energy TOTEN = -13.18686450 eV
energy without entropy = -13.18686450
----------------------------------------- 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 = -13.18781454
---------------------------------------------------
free energy TOTEN = -13.18781454 eV
energy without entropy = -13.18781454
----------------------------------------- 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 = -13.18798223
---------------------------------------------------
free energy TOTEN = -13.18798223 eV
energy without entropy = -13.18798223
----------------------------------------- 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 = -13.18801519
---------------------------------------------------
free energy TOTEN = -13.18801519 eV
energy without entropy = -13.18801519
----------------------------------------- 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 = -13.18802285
---------------------------------------------------
free energy TOTEN = -13.18802285 eV
energy without entropy = -13.18802285
----------------------------------------- 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 = -13.18802508
---------------------------------------------------
free energy TOTEN = -13.18802508 eV
energy without entropy = -13.18802508
----------------------------------------- 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 = -13.18802563
---------------------------------------------------
free energy TOTEN = -13.18802563 eV
energy without entropy = -13.18802563
----------------------------------------- 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 = -13.18802593
---------------------------------------------------
free energy TOTEN = -13.18802593 eV
energy without entropy = -13.18802593
----------------------------------------- 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 = -13.18802589
---------------------------------------------------
free energy TOTEN = -13.18802589 eV
energy without entropy = -13.18802589
----------------------------------------- Iteration 2( 13) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.18802604
---------------------------------------------------
free energy TOTEN = -13.18802604 eV
energy without entropy = -13.18802604
----------------------------------------- Iteration 2( 14) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.18802594
---------------------------------------------------
free energy TOTEN = -13.18802594 eV
energy without entropy = -13.18802594
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 2 : 0.001 26.376 -0.003
dielectric tensor component 2 : 0.000 10.397 -0.001
--------------------------------------------------------------------------------------------------------
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 1 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 .
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 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 = -11.37106556
---------------------------------------------------
free energy TOTEN = -11.37106556 eV
energy without entropy = -11.37106556
----------------------------------------- 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 = -12.96050669
---------------------------------------------------
free energy TOTEN = -12.96050669 eV
energy without entropy = -12.96050669
----------------------------------------- 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 = -13.01392536
---------------------------------------------------
free energy TOTEN = -13.01392536 eV
energy without entropy = -13.01392536
----------------------------------------- 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 = -13.02063683
---------------------------------------------------
free energy TOTEN = -13.02063683 eV
energy without entropy = -13.02063683
----------------------------------------- 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 = -13.02169160
---------------------------------------------------
free energy TOTEN = -13.02169160 eV
energy without entropy = -13.02169160
----------------------------------------- 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 = -13.02185293
---------------------------------------------------
free energy TOTEN = -13.02185293 eV
energy without entropy = -13.02185293
----------------------------------------- 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 = -13.02188239
---------------------------------------------------
free energy TOTEN = -13.02188239 eV
energy without entropy = -13.02188239
----------------------------------------- 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 = -13.02188917
---------------------------------------------------
free energy TOTEN = -13.02188917 eV
energy without entropy = -13.02188917
----------------------------------------- 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 = -13.02189104
---------------------------------------------------
free energy TOTEN = -13.02189104 eV
energy without entropy = -13.02189104
----------------------------------------- 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 = -13.02189152
---------------------------------------------------
free energy TOTEN = -13.02189152 eV
energy without entropy = -13.02189152
----------------------------------------- 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 = -13.02189166
---------------------------------------------------
free energy TOTEN = -13.02189166 eV
energy without entropy = -13.02189166
----------------------------------------- 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 = -13.02189170
---------------------------------------------------
free energy TOTEN = -13.02189170 eV
energy without entropy = -13.02189170
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 3 : -0.007 -0.003 26.044
dielectric tensor component 3 : -0.003 -0.001 10.278
--------------------------------------------------------------------------------------------------------
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 1 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 .
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
HEAD OF MICROSCOPIC STATIC DIELECTRIC TENSOR (INDEPENDENT PARTICLE, excluding Hartree and local field effects)
------------------------------------------------------
10.595461 0.000379 -0.002538
0.000350 10.396545 -0.001175
-0.002629 -0.001196 10.278177
------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1 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 .
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 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 = -11.74898725
---------------------------------------------------
free energy TOTEN = -11.74898725 eV
energy without entropy = -11.74898725
----------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.60369E+00 rms(broyden)= 0.60339E+00
rms(prec ) = 0.79121E+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 = -13.40129086
---------------------------------------------------
free energy TOTEN = -13.40129086 eV
energy without entropy = -13.40129086
----------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.30136E+00 rms(broyden)= 0.30133E+00
rms(prec ) = 0.37798E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7721
1.7721
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.34649229
-V(xc)+E(xc) XCENC = 0.24871914
PAW double counting = 1.41881005 -1.41933622
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.44682782
---------------------------------------------------
free energy TOTEN = -12.54512713 eV
energy without entropy = -12.54512713
----------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.10385E+00 rms(broyden)= 0.10378E+00
rms(prec ) = 0.12227E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9637
1.5624 2.3650
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.07338280
-V(xc)+E(xc) XCENC = 0.91511036
PAW double counting = 4.64829112 -4.64602743
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.03287067
---------------------------------------------------
free energy TOTEN = -12.18887941 eV
energy without entropy = -12.18887941
----------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.24226E-01 rms(broyden)= 0.24182E-01
rms(prec ) = 0.29074E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6569
1.0091 1.7156 2.2461
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.23055363
-V(xc)+E(xc) XCENC = 1.26965846
PAW double counting = 5.72583747 -5.72032201
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.14226385
---------------------------------------------------
free energy TOTEN = -12.09764357 eV
energy without entropy = -12.09764357
----------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.13349E-01 rms(broyden)= 0.13303E-01
rms(prec ) = 0.15196E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7125
2.5949 0.9895 1.8640 1.4015
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.27167138
-V(xc)+E(xc) XCENC = 1.33849877
PAW double counting = 5.62453917 -5.61884056
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.14054463
---------------------------------------------------
free energy TOTEN = -12.06801864 eV
energy without entropy = -12.06801864
----------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.60270E-02 rms(broyden)= 0.60002E-02
rms(prec ) = 0.65067E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7158
2.7640 2.3172 1.5054 1.1471 0.8451
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.29734524
-V(xc)+E(xc) XCENC = 1.38939669
PAW double counting = 5.49977167 -5.49398612
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.15658513
---------------------------------------------------
free energy TOTEN = -12.05874814 eV
energy without entropy = -12.05874814
----------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.17415E-02 rms(broyden)= 0.17204E-02
rms(prec ) = 0.19540E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6928
2.9025 2.4485 1.5077 1.5077 1.0019 0.7887
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30379227
-V(xc)+E(xc) XCENC = 1.40261150
PAW double counting = 5.38910080 -5.38339671
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.15653021
---------------------------------------------------
free energy TOTEN = -12.05200689 eV
energy without entropy = -12.05200689
----------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.59130E-03 rms(broyden)= 0.58098E-03
rms(prec ) = 0.68749E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6168
3.0642 2.4373 1.7613 1.4323 1.0896 0.8457 0.6874
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30575406
-V(xc)+E(xc) XCENC = 1.40614851
PAW double counting = 5.36027345 -5.35461026
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.15818585
---------------------------------------------------
free energy TOTEN = -12.05212821 eV
energy without entropy = -12.05212821
----------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.36021E-03 rms(broyden)= 0.35770E-03
rms(prec ) = 0.38104E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6291
3.0863 2.3635 2.1371 1.3715 1.3715 1.0087 1.0087 0.6859
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30645713
-V(xc)+E(xc) XCENC = 1.40733927
PAW double counting = 5.35854986 -5.35289303
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.15795595
---------------------------------------------------
free energy TOTEN = -12.05141698 eV
energy without entropy = -12.05141698
----------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.15853E-03 rms(broyden)= 0.15769E-03
rms(prec ) = 0.18609E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6502
3.2119 2.5794 2.4954 1.5578 1.5000 1.0623 0.9968 0.8108 0.6374
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30639315
-V(xc)+E(xc) XCENC = 1.40735331
PAW double counting = 5.36371542 -5.35806046
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.15807769
---------------------------------------------------
free energy TOTEN = -12.05146257 eV
energy without entropy = -12.05146257
----------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.37600E-04 rms(broyden)= 0.36964E-04
rms(prec ) = 0.41069E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6084
3.1432 2.5776 2.5776 1.6855 1.4018 1.3131 1.0067 0.9274 0.8074 0.6437
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30630534
-V(xc)+E(xc) XCENC = 1.40732476
PAW double counting = 5.36601337 -5.36036037
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.15812302
---------------------------------------------------
free energy TOTEN = -12.05145060 eV
energy without entropy = -12.05145060
----------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.25460E-04 rms(broyden)= 0.25265E-04
rms(prec ) = 0.29254E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5780
3.2729 2.7044 2.4684 1.8049 1.5048 1.3799 1.0815 0.9073 0.9073 0.7158
0.6105
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30625969
-V(xc)+E(xc) XCENC = 1.40727188
PAW double counting = 5.36684432 -5.36119082
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.15813794
---------------------------------------------------
free energy TOTEN = -12.05147226 eV
energy without entropy = -12.05147226
----------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.11035E-04 rms(broyden)= 0.10952E-04
rms(prec ) = 0.11732E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5798
3.4759 2.8045 2.4967 2.0920 1.5839 1.3989 1.1219 0.9655 0.9655 0.8411
0.6585 0.5536
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30626158
-V(xc)+E(xc) XCENC = 1.40728183
PAW double counting = 5.36688929 -5.36123620
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.15814065
---------------------------------------------------
free energy TOTEN = -12.05146730 eV
energy without entropy = -12.05146730
----------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.76910E-05 rms(broyden)= 0.76530E-05
rms(prec ) = 0.85098E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5680
3.4806 2.8758 2.5561 2.2680 1.6869 1.4206 1.2731 1.0438 1.0438 0.8801
0.7475 0.6370 0.4710
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30625914
-V(xc)+E(xc) XCENC = 1.40728158
PAW double counting = 5.36711045 -5.36145750
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.15814768
---------------------------------------------------
free energy TOTEN = -12.05147230 eV
energy without entropy = -12.05147230
----------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.39276E-05 rms(broyden)= 0.39139E-05
rms(prec ) = 0.40982E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5306
3.4717 2.8988 2.5782 2.3238 1.7250 1.4289 1.4289 1.0958 0.9888 0.9888
0.8180 0.6745 0.6042 0.4026
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30625785
-V(xc)+E(xc) XCENC = 1.40727688
PAW double counting = 5.36710600 -5.36145316
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.15814023
---------------------------------------------------
free energy TOTEN = -12.05146837 eV
energy without entropy = -12.05146837
----------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.46534E-05 rms(broyden)= 0.46471E-05
rms(prec ) = 0.48759E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5041
3.5500 2.9351 2.5876 2.3668 1.8040 1.6582 1.4144 1.1974 0.9883 0.9883
0.8403 0.7396 0.6505 0.5412 0.2997
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30625745
-V(xc)+E(xc) XCENC = 1.40727625
PAW double counting = 5.36711064 -5.36145786
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.15814427
---------------------------------------------------
free energy TOTEN = -12.05147269 eV
energy without entropy = -12.05147269
----------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.36739E-05 rms(broyden)= 0.36702E-05
rms(prec ) = 0.37385E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4454
3.6413 2.9659 2.5615 2.3497 1.9576 1.6266 1.4113 1.1787 0.9973 0.9973
0.8391 0.6946 0.6946 0.5964 0.4006 0.2142
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30625696
-V(xc)+E(xc) XCENC = 1.40727632
PAW double counting = 5.36711864 -5.36146591
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.15814435
---------------------------------------------------
free energy TOTEN = -12.05147226 eV
energy without entropy = -12.05147226
----------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.43161E-05 rms(broyden)= 0.43119E-05
rms(prec ) = 0.44479E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3713
3.6570 2.9687 2.5486 2.3444 1.9965 1.6167 1.4082 1.1770 0.9955 0.9955
0.8427 0.6762 0.6762 0.5845 0.4181 0.2990 0.1077
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30625709
-V(xc)+E(xc) XCENC = 1.40727657
PAW double counting = 5.36712404 -5.36147131
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.15813598
---------------------------------------------------
free energy TOTEN = -12.05146377 eV
energy without entropy = -12.05146377
----------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.37549E-05 rms(broyden)= 0.37509E-05
rms(prec ) = 0.38013E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2953
3.6554 2.9687 2.5491 2.3449 1.9947 1.6163 1.4082 1.1768 0.9953 0.9953
0.8428 0.6758 0.6758 0.5840 0.4194 0.2998 0.0066 0.1073
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30625713
-V(xc)+E(xc) XCENC = 1.40727667
PAW double counting = 5.36712586 -5.36147314
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.15814355
---------------------------------------------------
free energy TOTEN = -12.05147130 eV
energy without entropy = -12.05147130
----------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.42239E-05 rms(broyden)= 0.42208E-05
rms(prec ) = 0.43456E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2439
3.6513 2.9770 2.5519 2.3181 2.0157 1.6265 1.4035 1.1847 0.9910 0.9910
0.8433 0.6744 0.6387 0.5511 0.4804 0.0254 0.2718 0.2192 0.2192
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30625714
-V(xc)+E(xc) XCENC = 1.40727670
PAW double counting = 5.36712626 -5.36147354
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.15813507
---------------------------------------------------
free energy TOTEN = -12.05146279 eV
energy without entropy = -12.05146279
----------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.37272E-05 rms(broyden)= 0.37238E-05
rms(prec ) = 0.37628E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1856
3.6499 2.9788 2.5593 2.3180 2.0113 1.6264 1.4036 1.1840 0.9917 0.9917
0.8431 0.6670 0.6473 0.5718 0.4624 0.2671 0.2276 0.2276 0.0216 0.0626
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30625707
-V(xc)+E(xc) XCENC = 1.40727664
PAW double counting = 5.36712770 -5.36147498
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.15814886
---------------------------------------------------
free energy TOTEN = -12.05147656 eV
energy without entropy = -12.05147656
----------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.42563E-05 rms(broyden)= 0.42550E-05
rms(prec ) = 0.43550E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1438
3.6666 2.9827 2.5663 2.3105 2.0367 1.6316 1.3993 1.1914 0.9891 0.9891
0.8391 0.6762 0.6623 0.5522 0.3111 0.3111 0.3266 0.3266 0.0223 0.0592
0.1707
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30625707
-V(xc)+E(xc) XCENC = 1.40727662
PAW double counting = 5.36712816 -5.36147545
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.15814063
---------------------------------------------------
free energy TOTEN = -12.05146837 eV
energy without entropy = -12.05146837
----------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.38995E-05 rms(broyden)= 0.38985E-05
rms(prec ) = 0.39323E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0933
3.6644 2.9818 2.5652 2.3121 2.0349 1.6322 1.3997 1.1916 0.9893 0.9893
0.8390 0.6726 0.6643 0.5544 0.3080 0.3080 0.3451 0.3110 0.0319 0.1787
0.0222 0.0566
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30625706
-V(xc)+E(xc) XCENC = 1.40727669
PAW double counting = 5.36712903 -5.36147632
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.15814509
---------------------------------------------------
free energy TOTEN = -12.05147274 eV
energy without entropy = -12.05147274
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 1 : 25.147 0.000 -0.009
dielectric tensor component 1 : 9.959 0.000 -0.003
--------------------------------------------------------------------------------------------------------
PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (e Angst)
-----------------------------------------------------------------------------
-0.01136 -0.01332 -0.26943 ( -0.00206 -0.00982 0.06451)
-0.01330 0.09056 0.05787 ( -0.00982 0.00370 -0.00078)
-0.26947 0.05787 0.01482 ( 0.06451 -0.00078 0.02707)
PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (C/m^2)
-----------------------------------------------------------------------------
-0.00036 -0.00042 -0.00850
-0.00042 0.00286 0.00183
-0.00850 0.00183 0.00047
POSITION DIRECTION 1 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.51317 5.36919 5.56779 -4.40326 0.04594 -2.13016 ( 0.82155 6.00000)
2.07020 4.67217 2.03869 -4.40372 0.04372 2.13115 ( 0.82155 6.00000)
5.65357 0.34851 1.49040 -4.39173 -0.09154 -2.08594 ( 0.82114 6.00000)
5.09654 9.69285 5.01949 -4.45091 -0.08035 2.08851 ( 0.82188 6.00000)
5.65357 4.67217 1.49040 -4.39415 0.05192 -2.12746 ( 0.82155 6.00000)
5.09654 5.36919 5.01949 -4.39404 0.05410 2.12684 ( 0.82155 6.00000)
1.51317 9.69285 5.56779 -4.37805 -0.00734 -2.15234 ( 0.82212 6.00000)
2.07020 0.34851 2.03869 -4.31850 -0.01527 2.16166 ( 0.82129 6.00000)
7.11856 2.51034 3.98833 -1.94206 -0.00127 -0.19951 ( 0.82238 6.00000)
3.63155 7.53102 0.45924 -1.96021 -0.01850 0.20326 ( 0.82230 6.00000)
0.04818 7.53102 3.06986 -1.97574 0.00105 -0.20390 ( 0.82217 6.00000)
3.53519 2.51034 6.59895 -1.95779 0.01845 0.20348 ( 0.82227 6.00000)
0.00000 0.00000 3.58909 7.99703 -0.03516 0.65606 ( -0.29142 12.00000)
3.58337 0.00000 0.00000 8.00302 -0.03925 -0.67149 ( -0.29210 12.00000)
0.00000 5.02068 3.52909 8.02902 0.03679 0.66542 ( -0.29207 12.00000)
3.58337 5.02068 0.00000 8.02746 0.03719 -0.66573 ( -0.29209 12.00000)
0.35256 2.51034 0.08055 2.71426 0.02366 -0.20205 ( 1.67390 10.00000)
3.23081 7.53102 3.60964 2.71261 0.00805 0.19913 ( 1.67343 10.00000)
6.81418 7.53102 6.97764 2.67447 -0.02430 -0.20985 ( 1.67340 10.00000)
3.93593 2.51034 3.44855 2.67103 -0.00793 0.21212 ( 1.67380 10.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): -0.14125 -0.00004 -0.00079
--------------------------------------------------------------------------------------------------------
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 1 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 .
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 = -11.75859487
---------------------------------------------------
free energy TOTEN = -11.75859487 eV
energy without entropy = -11.75859487
----------------------------------------- Iteration 2( 2) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.60245E+00 rms(broyden)= 0.60190E+00
rms(prec ) = 0.79415E+00
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.13240649
---------------------------------------------------
free energy TOTEN = -13.13240649 eV
energy without entropy = -13.13240649
----------------------------------------- Iteration 2( 3) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.30190E+00 rms(broyden)= 0.30181E+00
rms(prec ) = 0.37837E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7606
1.7606
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.35092030
-V(xc)+E(xc) XCENC = 0.24857703
PAW double counting = 1.39751298 -1.39810865
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.14237426
---------------------------------------------------
free energy TOTEN = -12.24531320 eV
energy without entropy = -12.24531320
----------------------------------------- Iteration 2( 4) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.10506E+00 rms(broyden)= 0.10496E+00
rms(prec ) = 0.12357E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8785
1.5201 2.2370
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.06628743
-V(xc)+E(xc) XCENC = 0.90077233
PAW double counting = 4.66145336 -4.65928682
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.74330357
---------------------------------------------------
free energy TOTEN = -11.90665213 eV
energy without entropy = -11.90665213
----------------------------------------- Iteration 2( 5) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.28941E-01 rms(broyden)= 0.28868E-01
rms(prec ) = 0.34338E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6490
1.0797 1.7120 2.1552
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.21937962
-V(xc)+E(xc) XCENC = 1.23264597
PAW double counting = 5.74114974 -5.73599988
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.83602889
---------------------------------------------------
free energy TOTEN = -11.81761268 eV
energy without entropy = -11.81761268
----------------------------------------- Iteration 2( 6) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.14773E-01 rms(broyden)= 0.14711E-01
rms(prec ) = 0.16710E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7077
2.5195 1.0260 1.9225 1.3629
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.26970868
-V(xc)+E(xc) XCENC = 1.32304225
PAW double counting = 5.65384108 -5.64831106
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.84469173
---------------------------------------------------
free energy TOTEN = -11.78582814 eV
energy without entropy = -11.78582814
----------------------------------------- Iteration 2( 7) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.66491E-02 rms(broyden)= 0.66176E-02
rms(prec ) = 0.73318E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6954
2.7502 2.2770 1.4862 1.1361 0.8273
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.29531069
-V(xc)+E(xc) XCENC = 1.37468021
PAW double counting = 5.49505537 -5.48941269
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.86084495
---------------------------------------------------
free energy TOTEN = -11.77583275 eV
energy without entropy = -11.77583275
----------------------------------------- Iteration 2( 8) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.20394E-02 rms(broyden)= 0.20124E-02
rms(prec ) = 0.22579E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6874
2.9144 2.4635 1.5627 1.4010 1.0271 0.7555
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30402459
-V(xc)+E(xc) XCENC = 1.39168581
PAW double counting = 5.37278624 -5.36719151
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.86155679
---------------------------------------------------
free energy TOTEN = -11.76830084 eV
energy without entropy = -11.76830084
----------------------------------------- Iteration 2( 9) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.59110E-03 rms(broyden)= 0.57589E-03
rms(prec ) = 0.67742E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6072
3.0573 2.4105 1.7561 1.4067 1.0989 0.8381 0.6830
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30655205
-V(xc)+E(xc) XCENC = 1.39606969
PAW double counting = 5.33173601 -5.32618500
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.86287090
---------------------------------------------------
free energy TOTEN = -11.76780225 eV
energy without entropy = -11.76780225
----------------------------------------- Iteration 2( 10) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.37192E-03 rms(broyden)= 0.36827E-03
rms(prec ) = 0.39011E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6113
3.0945 2.3191 2.0935 1.3559 1.2399 1.0482 1.0482 0.6914
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30714749
-V(xc)+E(xc) XCENC = 1.39715110
PAW double counting = 5.33209129 -5.32654260
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.86279593
---------------------------------------------------
free energy TOTEN = -11.76724363 eV
energy without entropy = -11.76724363
----------------------------------------- Iteration 2( 11) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.16589E-03 rms(broyden)= 0.16473E-03
rms(prec ) = 0.20053E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6575
3.2244 2.5484 2.5484 1.5948 1.4427 1.0848 1.0072 0.8108 0.6564
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30713081
-V(xc)+E(xc) XCENC = 1.39724790
PAW double counting = 5.33717222 -5.33162561
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.86296920
---------------------------------------------------
free energy TOTEN = -11.76730551 eV
energy without entropy = -11.76730551
----------------------------------------- Iteration 2( 12) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.28860E-04 rms(broyden)= 0.27704E-04
rms(prec ) = 0.32563E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6055
3.1358 2.5788 2.5788 1.6464 1.4128 1.2191 1.0057 1.0057 0.8125 0.6594
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30701774
-V(xc)+E(xc) XCENC = 1.39720169
PAW double counting = 5.34004304 -5.33449779
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.86300605
---------------------------------------------------
free energy TOTEN = -11.76727685 eV
energy without entropy = -11.76727685
----------------------------------------- Iteration 2( 13) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.25673E-04 rms(broyden)= 0.25449E-04
rms(prec ) = 0.30574E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5922
3.2996 2.7321 2.4762 1.7843 1.5347 1.2775 1.1659 0.9391 0.9391 0.7310
0.6342
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30698079
-V(xc)+E(xc) XCENC = 1.39714788
PAW double counting = 5.34068668 -5.33514092
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.86301068
---------------------------------------------------
free energy TOTEN = -11.76729782 eV
energy without entropy = -11.76729782
----------------------------------------- Iteration 2( 14) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.10919E-04 rms(broyden)= 0.10777E-04
rms(prec ) = 0.11559E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5959
3.4972 2.7720 2.5195 2.1629 1.5687 1.2700 1.1929 1.0290 1.0290 0.8607
0.6748 0.5747
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30698103
-V(xc)+E(xc) XCENC = 1.39715894
PAW double counting = 5.34077034 -5.33522497
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.86302277
---------------------------------------------------
free energy TOTEN = -11.76729949 eV
energy without entropy = -11.76729949
----------------------------------------- Iteration 2( 15) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.68598E-05 rms(broyden)= 0.67919E-05
rms(prec ) = 0.76219E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5848
3.4691 2.8976 2.5718 2.3254 1.6644 1.4105 1.1782 1.1782 1.0315 0.9234
0.7846 0.6591 0.5083
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30697941
-V(xc)+E(xc) XCENC = 1.39716098
PAW double counting = 5.34095531 -5.33541013
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.86302556
---------------------------------------------------
free energy TOTEN = -11.76729881 eV
energy without entropy = -11.76729881
----------------------------------------- Iteration 2( 16) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.50414E-05 rms(broyden)= 0.50117E-05
rms(prec ) = 0.52421E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5269
3.5698 2.9299 2.5053 2.3490 1.7586 1.4213 1.3287 1.0433 1.0433 0.9842
0.8152 0.6697 0.5832 0.3751
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30697727
-V(xc)+E(xc) XCENC = 1.39715360
PAW double counting = 5.34096026 -5.33541527
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.86302057
---------------------------------------------------
free energy TOTEN = -11.76729925 eV
energy without entropy = -11.76729925
----------------------------------------- Iteration 2( 17) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.50484E-05 rms(broyden)= 0.50451E-05
rms(prec ) = 0.54440E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4727
3.6263 2.9381 2.5537 2.3457 1.7740 1.4145 1.4145 1.0799 1.0799 0.9258
0.7494 0.6955 0.6955 0.5711 0.2269
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30697768
-V(xc)+E(xc) XCENC = 1.39715408
PAW double counting = 5.34097257 -5.33542763
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.86302224
---------------------------------------------------
free energy TOTEN = -11.76730090 eV
energy without entropy = -11.76730090
----------------------------------------- Iteration 2( 18) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.48101E-05 rms(broyden)= 0.48061E-05
rms(prec ) = 0.49172E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4401
3.6322 2.9714 2.6270 2.3233 1.8349 1.4360 1.4360 1.0861 1.0861 0.9487
0.7661 0.7661 0.7961 0.6565 0.4972 0.1773
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30697773
-V(xc)+E(xc) XCENC = 1.39715454
PAW double counting = 5.34098450 -5.33543959
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.86302144
---------------------------------------------------
free energy TOTEN = -11.76729971 eV
energy without entropy = -11.76729971
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 2 : 0.000 24.543 -0.005
dielectric tensor component 2 : 0.000 9.744 -0.002
--------------------------------------------------------------------------------------------------------
PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (e Angst)
-----------------------------------------------------------------------------
0.08689 -0.00668 0.01232 ( -0.00250 -0.00105 -0.00086)
-0.00667 -0.26185 0.17148 ( -0.00105 0.03810 -0.01235)
0.01230 0.17148 0.24656 ( -0.00086 -0.01235 -0.00379)
PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (C/m^2)
-----------------------------------------------------------------------------
0.00274 -0.00021 0.00039
-0.00021 -0.00826 0.00541
0.00039 0.00541 0.00778
POSITION DIRECTION 2 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.51317 5.36919 5.56779 0.07272 -2.14613 0.00187 ( 0.82155 6.00000)
2.07020 4.67217 2.03869 0.07298 -2.13955 -0.00296 ( 0.82155 6.00000)
5.65357 0.34851 1.49040 -0.08521 -2.17700 -0.00537 ( 0.82114 6.00000)
5.09654 9.69285 5.01949 -0.08927 -2.11628 -0.00349 ( 0.82188 6.00000)
5.65357 4.67217 1.49040 0.07480 -2.13590 -0.00327 ( 0.82155 6.00000)
5.09654 5.36919 5.01949 0.07487 -2.14337 0.00286 ( 0.82155 6.00000)
1.51317 9.69285 5.56779 -0.05770 -2.10363 0.00883 ( 0.82212 6.00000)
2.07020 0.34851 2.03869 -0.06111 -2.16529 0.00504 ( 0.82129 6.00000)
7.11856 2.51034 3.98833 0.00430 -6.48803 0.07276 ( 0.82238 6.00000)
3.63155 7.53102 0.45924 0.00857 -6.45367 0.02570 ( 0.82230 6.00000)
0.04818 7.53102 3.06986 -0.00590 -6.40606 -0.06263 ( 0.82217 6.00000)
3.53519 2.51034 6.59895 -0.00864 -6.45593 -0.02513 ( 0.82227 6.00000)
0.00000 0.00000 3.58909 -0.06352 8.03318 0.81859 ( -0.29142 12.00000)
3.58337 0.00000 0.00000 -0.06477 8.05216 -0.83190 ( -0.29210 12.00000)
0.00000 5.02068 3.52909 0.06361 8.04643 -0.82945 ( -0.29207 12.00000)
3.58337 5.02068 0.00000 0.06356 8.05314 0.82913 ( -0.29209 12.00000)
0.35256 2.51034 0.08055 0.01056 2.68731 -0.01026 ( 1.67390 10.00000)
3.23081 7.53102 3.60964 0.00457 2.70996 -0.01468 ( 1.67343 10.00000)
6.81418 7.53102 6.97764 -0.01060 2.71310 0.00931 ( 1.67340 10.00000)
3.93593 2.51034 3.44855 -0.00385 2.69069 0.01535 ( 1.67380 10.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): -0.00001 0.05510 0.00029
--------------------------------------------------------------------------------------------------------
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 1 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 .
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 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 = -11.37106556
---------------------------------------------------
free energy TOTEN = -11.37106556 eV
energy without entropy = -11.37106556
----------------------------------------- Iteration 3( 2) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.60469E+00 rms(broyden)= 0.60438E+00
rms(prec ) = 0.81475E+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 = -12.96050669
---------------------------------------------------
free energy TOTEN = -12.96050669 eV
energy without entropy = -12.96050669
----------------------------------------- Iteration 3( 3) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.30018E+00 rms(broyden)= 0.30015E+00
rms(prec ) = 0.37931E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6654
1.6654
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.36541088
-V(xc)+E(xc) XCENC = 0.24844292
PAW double counting = 1.44852859 -1.44951782
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.82287336
---------------------------------------------------
free energy TOTEN = -11.94083056 eV
energy without entropy = -11.94083056
----------------------------------------- Iteration 3( 4) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.11236E+00 rms(broyden)= 0.11231E+00
rms(prec ) = 0.13235E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6783
1.3076 2.0490
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.02813901
-V(xc)+E(xc) XCENC = 0.84050783
PAW double counting = 4.76470100 -4.76305950
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.45826372
---------------------------------------------------
free energy TOTEN = -11.64425340 eV
energy without entropy = -11.64425340
----------------------------------------- Iteration 3( 5) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.43476E-01 rms(broyden)= 0.43450E-01
rms(prec ) = 0.51555E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5932
1.0692 2.1724 1.5380
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.20356360
-V(xc)+E(xc) XCENC = 1.14496795
PAW double counting = 5.98875499 -5.98449188
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.45990896
---------------------------------------------------
free energy TOTEN = -11.51424150 eV
energy without entropy = -11.51424150
----------------------------------------- Iteration 3( 6) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.18786E-01 rms(broyden)= 0.18758E-01
rms(prec ) = 0.20906E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6217
2.1288 2.1288 0.9614 1.2678
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.27767799
-V(xc)+E(xc) XCENC = 1.29340805
PAW double counting = 6.03040223 -6.02512245
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.52244617
---------------------------------------------------
free energy TOTEN = -11.50143633 eV
energy without entropy = -11.50143633
----------------------------------------- Iteration 3( 7) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.80789E-02 rms(broyden)= 0.80633E-02
rms(prec ) = 0.90420E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6608
2.7091 2.1907 1.4179 1.1492 0.8368
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.29928587
-V(xc)+E(xc) XCENC = 1.34024520
PAW double counting = 5.74179865 -5.73639041
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.51129079
---------------------------------------------------
free energy TOTEN = -11.46492322 eV
energy without entropy = -11.46492322
----------------------------------------- Iteration 3( 8) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.23617E-02 rms(broyden)= 0.23539E-02
rms(prec ) = 0.26153E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6376
2.8675 2.4191 1.5545 1.1360 1.0624 0.7859
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31565041
-V(xc)+E(xc) XCENC = 1.37091889
PAW double counting = 5.56425265 -5.55881037
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.53400849
---------------------------------------------------
free energy TOTEN = -11.47329773 eV
energy without entropy = -11.47329773
----------------------------------------- Iteration 3( 9) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.60055E-03 rms(broyden)= 0.59592E-03
rms(prec ) = 0.71206E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5848
2.9961 2.3222 1.7129 1.3349 1.1327 0.8827 0.7121
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31848795
-V(xc)+E(xc) XCENC = 1.37535153
PAW double counting = 5.50507644 -5.49966871
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.52693552
---------------------------------------------------
free energy TOTEN = -11.46466422 eV
energy without entropy = -11.46466422
----------------------------------------- Iteration 3( 10) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.26481E-03 rms(broyden)= 0.26306E-03
rms(prec ) = 0.29478E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5525
3.0386 2.3481 1.9322 1.3688 1.2086 0.9081 0.9081 0.7071
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31922442
-V(xc)+E(xc) XCENC = 1.37680813
PAW double counting = 5.50295152 -5.49754508
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.52948849
---------------------------------------------------
free energy TOTEN = -11.46649833 eV
energy without entropy = -11.46649833
----------------------------------------- Iteration 3( 11) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.20395E-03 rms(broyden)= 0.20351E-03
rms(prec ) = 0.22433E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6182
3.0704 2.4926 2.4926 1.5562 1.3967 1.0852 1.0079 0.8205 0.6418
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31925425
-V(xc)+E(xc) XCENC = 1.37695524
PAW double counting = 5.50288958 -5.49748554
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.52872391
---------------------------------------------------
free energy TOTEN = -11.46561888 eV
energy without entropy = -11.46561888
----------------------------------------- Iteration 3( 12) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.71222E-04 rms(broyden)= 0.71001E-04
rms(prec ) = 0.80308E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5780
3.1493 2.5318 2.5318 1.6641 1.4710 1.0739 1.0739 0.8594 0.7875 0.6373
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31917416
-V(xc)+E(xc) XCENC = 1.37697090
PAW double counting = 5.50831987 -5.50291488
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.52905812
---------------------------------------------------
free energy TOTEN = -11.46585639 eV
energy without entropy = -11.46585639
----------------------------------------- Iteration 3( 13) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.26877E-04 rms(broyden)= 0.26709E-04
rms(prec ) = 0.28817E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5350
3.2584 2.6560 2.4938 1.6755 1.4711 1.0676 1.0676 1.0438 0.8504 0.7044
0.5967
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31916268
-V(xc)+E(xc) XCENC = 1.37697421
PAW double counting = 5.50747660 -5.50207297
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.52894596
---------------------------------------------------
free energy TOTEN = -11.46573081 eV
energy without entropy = -11.46573081
----------------------------------------- Iteration 3( 14) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.19450E-04 rms(broyden)= 0.19370E-04
rms(prec ) = 0.20410E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5341
3.4175 2.7784 2.4706 1.7641 1.5867 1.3865 1.0839 1.0839 0.8918 0.8404
0.6473 0.4581
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31915226
-V(xc)+E(xc) XCENC = 1.37697219
PAW double counting = 5.50784316 -5.50243969
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.52923069
---------------------------------------------------
free energy TOTEN = -11.46600730 eV
energy without entropy = -11.46600730
----------------------------------------- Iteration 3( 15) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.11582E-04 rms(broyden)= 0.11513E-04
rms(prec ) = 0.11971E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5229
3.4650 2.8136 2.4172 2.2675 1.6261 1.3470 1.2041 1.0263 1.0263 0.8487
0.7571 0.6307 0.3684
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31914748
-V(xc)+E(xc) XCENC = 1.37696826
PAW double counting = 5.50804580 -5.50264247
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.52909708
---------------------------------------------------
free energy TOTEN = -11.46587297 eV
energy without entropy = -11.46587297
----------------------------------------- Iteration 3( 16) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.10732E-04 rms(broyden)= 0.10698E-04
rms(prec ) = 0.11053E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4807
3.5016 2.8455 2.5022 2.3663 1.6066 1.3226 1.2137 1.0683 1.0683 0.8757
0.8010 0.6581 0.5781 0.3218
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31914671
-V(xc)+E(xc) XCENC = 1.37696326
PAW double counting = 5.50797281 -5.50256966
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.52904646
---------------------------------------------------
free energy TOTEN = -11.46582677 eV
energy without entropy = -11.46582677
----------------------------------------- Iteration 3( 17) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.77139E-05 rms(broyden)= 0.76747E-05
rms(prec ) = 0.78554E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4529
3.6769 2.9166 2.4907 2.3407 1.6536 1.4361 1.2300 1.1037 1.1037 0.8889
0.7661 0.7661 0.6532 0.4835 0.2842
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31914513
-V(xc)+E(xc) XCENC = 1.37696143
PAW double counting = 5.50801597 -5.50261287
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.52899194
---------------------------------------------------
free energy TOTEN = -11.46577254 eV
energy without entropy = -11.46577254
----------------------------------------- Iteration 3( 18) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.75795E-05 rms(broyden)= 0.75539E-05
rms(prec ) = 0.77852E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4296
3.7773 2.9431 2.4810 2.4251 1.7638 1.5178 1.2835 1.0935 1.0935 0.9179
0.8031 0.8031 0.7290 0.6194 0.3788 0.2436
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31914542
-V(xc)+E(xc) XCENC = 1.37696193
PAW double counting = 5.50803298 -5.50262992
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.52912216
---------------------------------------------------
free energy TOTEN = -11.46590259 eV
energy without entropy = -11.46590259
----------------------------------------- Iteration 3( 19) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.60239E-05 rms(broyden)= 0.59890E-05
rms(prec ) = 0.61152E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3766
3.7756 2.9502 2.5177 2.3800 1.8587 1.5630 1.3148 1.1017 1.0612 0.9244
0.8663 0.8663 0.7233 0.6251 0.4134 0.2809 0.1798
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31914531
-V(xc)+E(xc) XCENC = 1.37696177
PAW double counting = 5.50802744 -5.50262441
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.52918449
---------------------------------------------------
free energy TOTEN = -11.46596501 eV
energy without entropy = -11.46596501
----------------------------------------- Iteration 3( 20) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.67152E-05 rms(broyden)= 0.66943E-05
rms(prec ) = 0.68895E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3344
3.8400 2.9751 2.5743 2.3972 1.9566 1.5507 1.3260 1.0710 1.0710 0.9143
0.9143 0.8576 0.7504 0.6261 0.3911 0.3911 0.2811 0.1318
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31914518
-V(xc)+E(xc) XCENC = 1.37696157
PAW double counting = 5.50802806 -5.50262501
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.52918657
---------------------------------------------------
free energy TOTEN = -11.46596713 eV
energy without entropy = -11.46596713
----------------------------------------- Iteration 3( 21) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.58634E-05 rms(broyden)= 0.58374E-05
rms(prec ) = 0.59488E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2848
3.9342 2.9893 2.5822 2.4215 1.9790 1.5495 1.3086 1.0830 1.0167 0.9424
0.9424 0.8693 0.7740 0.6311 0.3898 0.3898 0.3310 0.0789 0.1992
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31914532
-V(xc)+E(xc) XCENC = 1.37696162
PAW double counting = 5.50802570 -5.50262267
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.52876470
---------------------------------------------------
free energy TOTEN = -11.46554536 eV
energy without entropy = -11.46554536
----------------------------------------- Iteration 3( 22) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.59934E-05 rms(broyden)= 0.59765E-05
rms(prec ) = 0.62022E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2220
3.9263 2.9886 2.5778 2.4215 1.9759 1.5506 1.3104 1.0828 0.9453 0.9453
1.0175 0.8688 0.7727 0.6312 0.3923 0.3923 0.3283 0.0395 0.1975 0.0755
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31914534
-V(xc)+E(xc) XCENC = 1.37696176
PAW double counting = 5.50802650 -5.50262346
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.52901109
---------------------------------------------------
free energy TOTEN = -11.46579164 eV
energy without entropy = -11.46579164
----------------------------------------- Iteration 3( 23) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.56338E-05 rms(broyden)= 0.56186E-05
rms(prec ) = 0.57251E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1667
3.9279 2.9889 2.5798 2.4224 1.9803 1.5486 1.3139 1.0733 1.0280 0.9437
0.9437 0.8674 0.7774 0.6320 0.3896 0.3896 0.3286 0.0552 0.0591 0.0591
0.1922
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31914530
-V(xc)+E(xc) XCENC = 1.37696172
PAW double counting = 5.50802735 -5.50262432
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.52880701
---------------------------------------------------
free energy TOTEN = -11.46558757 eV
energy without entropy = -11.46558757
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 3 : -0.009 -0.005 24.025
dielectric tensor component 3 : -0.003 -0.002 9.559
--------------------------------------------------------------------------------------------------------
PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (e Angst)
-----------------------------------------------------------------------------
-0.28638 -0.02782 -0.21979 ( 0.07911 0.00015 0.02035)
-0.02781 0.20595 -0.09275 ( 0.00015 0.00254 -0.00948)
-0.21982 -0.09274 0.11958 ( 0.02035 -0.00948 0.05187)
PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (C/m^2)
-----------------------------------------------------------------------------
-0.00903 -0.00088 -0.00693
-0.00088 0.00650 -0.00293
-0.00693 -0.00293 0.00377
POSITION DIRECTION 3 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.51317 5.36919 5.56779 -2.06238 0.04698 -4.15524 ( 0.82155 6.00000)
2.07020 4.67217 2.03869 2.06706 -0.04730 -4.14695 ( 0.82155 6.00000)
5.65357 0.34851 1.49040 -1.99059 -0.10297 -4.11760 ( 0.82114 6.00000)
5.09654 9.69285 5.01949 2.13916 0.08132 -4.07496 ( 0.82188 6.00000)
5.65357 4.67217 1.49040 -2.06152 0.05678 -4.14601 ( 0.82155 6.00000)
5.09654 5.36919 5.01949 2.05731 -0.05602 -4.15577 ( 0.82155 6.00000)
1.51317 9.69285 5.56779 -2.11260 -0.00186 -4.12253 ( 0.82212 6.00000)
2.07020 0.34851 2.03869 1.97277 0.02246 -4.17738 ( 0.82129 6.00000)
7.11856 2.51034 3.98833 0.01767 0.02916 -2.17680 ( 0.82238 6.00000)
3.63155 7.53102 0.45924 -0.01890 -0.02117 -2.21189 ( 0.82230 6.00000)
0.04818 7.53102 3.06986 0.02196 -0.02094 -2.23710 ( 0.82217 6.00000)
3.53519 2.51034 6.59895 -0.01848 0.02308 -2.20100 ( 0.82227 6.00000)
0.00000 0.00000 3.58909 -0.84342 -1.11365 7.71759 ( -0.29142 12.00000)
3.58337 0.00000 0.00000 0.82908 1.10826 7.74486 ( -0.29210 12.00000)
0.00000 5.02068 3.52909 -0.84933 1.11244 7.79388 ( -0.29207 12.00000)
3.58337 5.02068 0.00000 0.84761 -1.11897 7.79140 ( -0.29209 12.00000)
0.35256 2.51034 0.08055 -0.22058 0.01285 2.70920 ( 1.67390 10.00000)
3.23081 7.53102 3.60964 0.22444 -0.03922 2.72809 ( 1.67343 10.00000)
6.81418 7.53102 6.97764 -0.22529 -0.01061 2.74387 ( 1.67340 10.00000)
3.93593 2.51034 3.44855 0.22546 0.03915 2.73614 ( 1.67380 10.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): -0.00056 -0.00023 0.04179
--------------------------------------------------------------------------------------------------------
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 1 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 .
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
MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)
------------------------------------------------------
9.958743 0.000142 -0.003203
0.000113 9.743610 -0.001680
-0.003279 -0.001695 9.558866
------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1 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 .
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
--------------------------------------------------------------------------------------------------------
MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)
------------------------------------------------------
9.958743 0.000142 -0.003203
0.000113 9.743610 -0.001680
-0.003279 -0.001695 9.558866
------------------------------------------------------
PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (e Angst)
XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------
x -0.01136 0.09056 0.01482 -0.01330 0.05787 -0.26943
y 0.08689 -0.26185 0.24656 -0.00667 0.17148 0.01232
z -0.28638 0.20595 0.11958 -0.02781 -0.09274 -0.21979
PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (C/m^2)
XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------
x -0.00036 0.00286 0.00047 -0.00042 0.00183 -0.00850
y 0.00274 -0.00826 0.00778 -0.00021 0.00541 0.00039
z -0.00903 0.00650 0.00377 -0.00088 -0.00293 -0.00693
BORN EFFECTIVE CHARGES (including local field effects) (in |e|, cummulative output)
---------------------------------------------------------------------------------
ion 1
1 -4.39620 0.04594 -2.13012
2 0.07272 -2.14889 0.00186
3 -2.06235 0.04699 -4.15733
ion 2
1 -4.39665 0.04372 2.13119
2 0.07299 -2.14230 -0.00298
3 2.06709 -0.04728 -4.14904
ion 3
1 -4.38466 -0.09154 -2.08590
2 -0.08521 -2.17976 -0.00538
3 -1.99056 -0.10296 -4.11969
ion 4
1 -4.44385 -0.08034 2.08855
2 -0.08927 -2.11904 -0.00350
3 2.13919 0.08133 -4.07705
ion 5
1 -4.38708 0.05192 -2.12742
2 0.07480 -2.13866 -0.00328
3 -2.06150 0.05679 -4.14810
ion 6
1 -4.38698 0.05410 2.12688
2 0.07487 -2.14612 0.00284
3 2.05734 -0.05601 -4.15786
ion 7
1 -4.37099 -0.00734 -2.15230
2 -0.05769 -2.10638 0.00882
3 -2.11257 -0.00185 -4.12462
ion 8
1 -4.31143 -0.01527 2.16170
2 -0.06111 -2.16805 0.00502
3 1.97280 0.02248 -4.17947
ion 9
1 -1.93500 -0.00127 -0.19947
2 0.00430 -6.49078 0.07274
3 0.01770 0.02917 -2.17889
ion 10
1 -1.95314 -0.01850 0.20330
2 0.00857 -6.45642 0.02569
3 -0.01887 -0.02116 -2.21398
ion 11
1 -1.96868 0.00106 -0.20386
2 -0.00590 -6.40882 -0.06265
3 0.02198 -0.02093 -2.23919
ion 12
1 -1.95073 0.01846 0.20352
2 -0.00864 -6.45869 -0.02515
3 -0.01845 0.02309 -2.20309
ion 13
1 8.00409 -0.03516 0.65610
2 -0.06352 8.03042 0.81857
3 -0.84339 -1.11364 7.71550
ion 14
1 8.01009 -0.03925 -0.67145
2 -0.06477 8.04941 -0.83191
3 0.82911 1.10827 7.74277
ion 15
1 8.03608 0.03679 0.66546
2 0.06361 8.04367 -0.82946
3 -0.84930 1.11245 7.79179
ion 16
1 8.03452 0.03719 -0.66569
2 0.06357 8.05039 0.82912
3 0.84763 -1.11896 7.78931
ion 17
1 2.72133 0.02367 -0.20201
2 0.01056 2.68455 -0.01028
3 -0.22055 0.01286 2.70711
ion 18
1 2.71968 0.00805 0.19917
2 0.00457 2.70720 -0.01470
3 0.22447 -0.03921 2.72600
ion 19
1 2.68153 -0.02430 -0.20981
2 -0.01060 2.71034 0.00930
3 -0.22526 -0.01060 2.74178
ion 20
1 2.67809 -0.00793 0.21216
2 -0.00385 2.68793 0.01534
3 0.22549 0.03916 2.73405
--------------------------------------------------------------------------------------------------------
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 2.105 0.010 3.269
4 1.154 2.115 0.011 3.280
5 1.154 2.111 0.011 3.275
6 1.154 2.111 0.011 3.275
7 1.154 2.117 0.011 3.282
8 1.154 2.106 0.010 3.271
9 1.155 2.117 0.011 3.283
10 1.155 2.115 0.011 3.281
11 1.155 2.114 0.011 3.280
12 1.155 2.115 0.011 3.281
13 2.095 5.990 1.444 9.529
14 2.095 5.990 1.441 9.526
15 2.095 5.990 1.441 9.525
16 2.095 5.990 1.441 9.526
17 2.019 5.842 0.479 8.340
18 2.018 5.842 0.478 8.338
19 2.018 5.842 0.478 8.339
20 2.018 5.842 0.479 8.340
--------------------------------------------------
tot 30.30 72.68 7.81 110.79
total amount of memory used by VASP MPI-rank0 92631. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 56188. kBytes
fftplans : 307. kBytes
grid : 1566. kBytes
one-center: 311. kBytes
wavefun : 4259. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 549.887
User time (sec): 545.415
System time (sec): 4.472
Elapsed time (sec): 562.774
Maximum memory used (kb): 199984.
Average memory used (kb): N/A
Minor page faults: 34494
Major page faults: 79
Voluntary context switches: 191931