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 23:38:55
running on 64 total cores
distrk: each k-point on 64 cores, 1 groups
distr: one band on NCORE= 1 cores, 64 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 258.689
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-06
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
LEPSILON = .TRUE.
NELM = 60
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 0
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.02 1.45 1.98
NPAR = 64
POTCAR: PAW_PBE S 06Sep2000
POTCAR: PAW_PBE Zr_sv 04Jan2005
POTCAR: PAW_PBE Ba_sv 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| For optimal performance we recommend to set |
| NCORE = 2 up to number-of-cores-per-socket |
| NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
| This setting can greatly improve the performance of VASP for DFT. |
| The default, NCORE=1 might be grossly inefficient on modern |
| multi-core architectures or massively parallel machines. Do your |
| own testing! More info at https://www.vasp.at/wiki/index.php/NCORE |
| Unfortunately you need to use the default for GW and RPA |
| calculations (for HF NCORE is supported but not extensively tested |
| yet). |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE S 06Sep2000
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Zr_sv 04Jan2005
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE Ba_sv 06Sep2000
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE S 06Sep2000 :
energy of atom 1 EATOM= -276.8230
kinetic energy error for atom= 0.0263 (will be added to EATOM!!)
PAW_PBE Zr_sv 04Jan2005 :
energy of atom 2 EATOM=-1284.2219
kinetic energy error for atom= 0.0628 (will be added to EATOM!!)
PAW_PBE Ba_sv 06Sep2000 :
energy of atom 3 EATOM= -700.8560
kinetic energy error for atom= 0.0063 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.211 0.535 0.789- 15 2.56 16 2.57 19 3.18 18 3.38 17 3.46
2 0.289 0.465 0.289- 16 2.56 15 2.57 20 3.18 17 3.38 18 3.46
3 0.789 0.035 0.211- 13 2.56 14 2.57 17 3.18 20 3.38 19 3.46
4 0.711 0.965 0.711- 14 2.56 13 2.58 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 2.57 14 2.57 19 3.18 18 3.38 17 3.46
8 0.289 0.035 0.289- 14 2.56 13 2.57 20 3.18 17 3.38 18 3.46
9 0.993 0.250 0.565- 13 2.49 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 2.61 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 0.006 0.500- 9 2.49 3 2.56 8 2.57 7 2.57 4 2.58 11 2.61 20 4.06
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
15 4.09
19 0.951 0.750 0.989- 11 3.18 7 3.18 1 3.18 10 3.23 6 3.38 4 3.38 3 3.46 5 3.46
14 4.09 16 4.09
20 0.549 0.250 0.489- 12 3.18 8 3.18 2 3.18 9 3.23 5 3.38 3 3.38 6 3.46 4 3.46
13 4.06 15 4.09
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.0581858600
B/A-ratio = 1.0153800314
C/A-ratio = 1.4226542824
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, 7.0581858600)
A2 = ( 7.1667409800, 0.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 10.0413583400, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 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 0.005975000 0.500000000
0.500000000 0.000000000 0.000000000
0.000000000 0.500000000 0.500000000
0.500000000 0.500000000 0.000000000
0.049194470 0.250000000 0.011411640
0.450805530 0.750000000 0.511411640
0.950805530 0.750000000 0.988588360
0.549194470 0.250000000 0.488588360
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 4 3 4
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.034883359 0.000000000 0.000000000 0.250000000 0.000000000 0.000000000
0.000000000 0.033196040 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.035419866 0.000000000 0.000000000 0.250000000
Length of vectors
0.034883359 0.033196040 0.035419866
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 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 0.00597500 0.50000000
0.50000000 0.00000000 0.00000000
0.00000000 0.50000000 0.50000000
0.50000000 0.50000000 0.00000000
0.04919447 0.25000000 0.01141164
0.45080553 0.75000000 0.51141164
0.95080553 0.75000000 0.98858836
0.54919447 0.25000000 0.48858836
position of ions in cartesian coordinates (Angst):
1.51316777 5.36918811 5.56778639
2.07020272 4.67217023 2.03869346
5.65357321 0.34850894 1.49039947
5.09653826 9.69284940 5.01949240
5.65357321 4.67217023 1.49039947
5.09653826 5.36918811 5.01949240
1.51316777 9.69284940 5.56778639
2.07020272 0.34850894 2.03869346
7.11855855 2.51033959 3.98833069
3.63155292 7.53101875 0.45923776
0.04818243 7.53101875 3.06985517
3.53518806 2.51033959 6.59894810
0.00000000 0.05999712 3.52909293
3.58337049 0.00000000 0.00000000
0.00000000 5.02067917 3.52909293
3.58337049 5.02067917 0.00000000
0.35256402 2.51033959 0.08054548
3.23080647 7.53101875 3.60963841
6.81417696 7.53101875 6.97764038
3.93593451 2.51033959 3.44854745
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 4831
k-point 2 : 0.2500 0.0000 0.0000 plane waves: 4797
k-point 3 : 0.5000 0.0000 0.0000 plane waves: 4778
k-point 4 : 0.0000 0.3333 0.0000 plane waves: 4806
k-point 5 : 0.2500 0.3333 0.0000 plane waves: 4800
k-point 6 : 0.2500-0.3333 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) : 0.6036594E+03 (-0.5419623E+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 = -9040.16493688
-Hartree energ DENC = -2177.10634472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.36095075
PAW double counting = 8695.42488641 -8570.76087583
entropy T*S EENTRO = -0.00936662
eigenvalues EBANDS = -576.94356897
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 603.65936591 eV
energy without entropy = 603.66873253 energy(sigma->0) = 603.66404922
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9600
total energy-change (2. order) :-0.7025642E+03 (-0.6919878E+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 = -9040.16493688
-Hartree energ DENC = -2177.10634472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.36095075
PAW double counting = 8695.42488641 -8570.76087583
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1279.51712858
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.90482709 eV
energy without entropy = -98.90482709 energy(sigma->0) = -98.90482709
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13056
total energy-change (2. order) :-0.4033778E+02 (-0.4027437E+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 = -9040.16493688
-Hartree energ DENC = -2177.10634472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.36095075
PAW double counting = 8695.42488641 -8570.76087583
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1319.85490637
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.24260487 eV
energy without entropy = -139.24260487 energy(sigma->0) = -139.24260487
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9152
total energy-change (2. order) :-0.3649989E+00 (-0.3649663E+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 = -9040.16493688
-Hartree energ DENC = -2177.10634472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.36095075
PAW double counting = 8695.42488641 -8570.76087583
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1320.21990531
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.60760382 eV
energy without entropy = -139.60760382 energy(sigma->0) = -139.60760382
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11264
total energy-change (2. order) :-0.6364348E-02 (-0.6364271E-02)
number of electron 160.0000208 magnetization
augmentation part -16.1311332 magnetization
Broyden mixing:
rms(total) = 0.31170E+01 rms(broyden)= 0.31167E+01
rms(prec ) = 0.36160E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.16493688
-Hartree energ DENC = -2177.10634472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.36095075
PAW double counting = 8695.42488641 -8570.76087583
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1320.22626966
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.61396816 eV
energy without entropy = -139.61396816 energy(sigma->0) = -139.61396816
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8128
total energy-change (2. order) : 0.1190195E+02 (-0.3270777E+01)
number of electron 160.0000196 magnetization
augmentation part -15.2623941 magnetization
Broyden mixing:
rms(total) = 0.15977E+01 rms(broyden)= 0.15975E+01
rms(prec ) = 0.16439E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4368
1.4368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.16493688
-Hartree energ DENC = -2114.72612109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 447.03757255
PAW double counting = 10940.00330922 -10830.72162761
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1355.99883910
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.71202116 eV
energy without entropy = -127.71202116 energy(sigma->0) = -127.71202116
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11328
total energy-change (2. order) :-0.3393133E-01 (-0.2663787E+00)
number of electron 160.0000190 magnetization
augmentation part -15.3024733 magnetization
Broyden mixing:
rms(total) = 0.87422E+00 rms(broyden)= 0.87411E+00
rms(prec ) = 0.89993E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8314
1.2135 2.4493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.16493688
-Hartree energ DENC = -2104.92708086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 447.63232446
PAW double counting = 13433.94341339 -13327.52790355
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1363.56039079
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.74595249 eV
energy without entropy = -127.74595249 energy(sigma->0) = -127.74595249
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7872
total energy-change (2. order) :-0.6711176E-01 (-0.8363503E-01)
number of electron 160.0000190 magnetization
augmentation part -15.4889718 magnetization
Broyden mixing:
rms(total) = 0.15271E+00 rms(broyden)= 0.15265E+00
rms(prec ) = 0.20819E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4971
2.3757 1.0578 1.0578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.16493688
-Hartree energ DENC = -2117.51931876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.72631669
PAW double counting = 16315.07299153 -16205.32933760
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1355.45740098
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.81306425 eV
energy without entropy = -127.81306425 energy(sigma->0) = -127.81306425
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9792
total energy-change (2. order) : 0.5280672E-01 (-0.2985768E-01)
number of electron 160.0000190 magnetization
augmentation part -15.3732879 magnetization
Broyden mixing:
rms(total) = 0.48584E-01 rms(broyden)= 0.48559E-01
rms(prec ) = 0.59149E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3976
2.2661 1.3597 0.9823 0.9823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.16493688
-Hartree energ DENC = -2112.57211127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.75209945
PAW double counting = 16167.63932027 -16058.93362228
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1359.33962857
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.76025753 eV
energy without entropy = -127.76025753 energy(sigma->0) = -127.76025753
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9152
total energy-change (2. order) :-0.3887811E-03 (-0.1853269E-02)
number of electron 160.0000190 magnetization
augmentation part -15.4005457 magnetization
Broyden mixing:
rms(total) = 0.22091E-01 rms(broyden)= 0.22085E-01
rms(prec ) = 0.27730E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5669
2.6479 2.2749 1.0555 1.0555 0.8005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.16493688
-Hartree energ DENC = -2114.91399649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.83059206
PAW double counting = 16097.31017953 -15988.18306404
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1357.49804224
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.76064632 eV
energy without entropy = -127.76064632 energy(sigma->0) = -127.76064632
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9728
total energy-change (2. order) :-0.1988649E-02 (-0.2929634E-03)
number of electron 160.0000190 magnetization
augmentation part -15.3951620 magnetization
Broyden mixing:
rms(total) = 0.13233E-01 rms(broyden)= 0.13232E-01
rms(prec ) = 0.15384E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4906
2.5702 2.3191 1.2152 1.0898 0.8748 0.8748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.16493688
-Hartree energ DENC = -2116.27080494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.96405843
PAW double counting = 16115.18507290 -16005.74943324
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.58521298
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.76263496 eV
energy without entropy = -127.76263496 energy(sigma->0) = -127.76263496
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9984
total energy-change (2. order) : 0.6678526E-04 (-0.6461548E-04)
number of electron 160.0000190 magnetization
augmentation part -15.3885296 magnetization
Broyden mixing:
rms(total) = 0.36613E-02 rms(broyden)= 0.36601E-02
rms(prec ) = 0.40165E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5515
2.6153 2.6153 1.4267 1.4267 0.9795 0.9795 0.8175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.16493688
-Hartree energ DENC = -2115.92530475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.95664893
PAW double counting = 16104.42788058 -15995.08096618
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.83451163
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.76256818 eV
energy without entropy = -127.76256818 energy(sigma->0) = -127.76256818
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9728
total energy-change (2. order) :-0.4883197E-04 (-0.7648579E-05)
number of electron 160.0000190 magnetization
augmentation part -15.3897351 magnetization
Broyden mixing:
rms(total) = 0.27910E-02 rms(broyden)= 0.27910E-02
rms(prec ) = 0.33588E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5332
2.8712 2.3225 1.8344 1.2553 1.2553 0.8899 0.9187 0.9187
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.16493688
-Hartree energ DENC = -2116.02651089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.96016573
PAW double counting = 16090.80762783 -15981.46374250
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.73384206
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.76261701 eV
energy without entropy = -127.76261701 energy(sigma->0) = -127.76261701
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9984
total energy-change (2. order) : 0.1017406E-05 (-0.4859646E-05)
number of electron 160.0000190 magnetization
augmentation part -15.3883233 magnetization
Broyden mixing:
rms(total) = 0.62816E-03 rms(broyden)= 0.62789E-03
rms(prec ) = 0.74821E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5629
3.0054 2.5571 1.7213 1.5743 1.2473 1.2473 0.8972 0.9079 0.9079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.16493688
-Hartree energ DENC = -2115.94974248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.96198730
PAW double counting = 16096.69418070 -15987.37300309
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.78972330
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.76261599 eV
energy without entropy = -127.76261599 energy(sigma->0) = -127.76261599
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9600
total energy-change (2. order) :-0.3211917E-06 (-0.4029018E-06)
number of electron 160.0000190 magnetization
augmentation part -15.3883233 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.16493688
-Hartree energ DENC = -2115.97419282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.96284537
PAW double counting = 16095.55704509 -15986.23493537
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.76706347
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.76261632 eV
energy without entropy = -127.76261632 energy(sigma->0) = -127.76261632
--------------------------------------------------------------------------------------------------------
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 -80.3317 17 -35.0415 18 -35.0011 19 -34.9973 20 -35.0374
E-fermi : 3.9328 XC(G=0): -9.4178 alpha+bet :-11.1188
Fermi energy: 3.9327666722
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123 11.4470 0.00000
124 11.4693 0.00000
125 11.7458 0.00000
126 11.7494 0.00000
127 11.9006 0.00000
128 11.9066 0.00000
k-point 25 : 0.2500 -0.3333 0.5000
band No. band energies occupation
1 -45.3183 2.00000
2 -45.3178 2.00000
3 -45.3173 2.00000
4 -45.3128 2.00000
5 -23.3699 2.00000
6 -23.3696 2.00000
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12 -23.3593 2.00000
13 -23.3498 2.00000
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17 -22.8340 2.00000
18 -22.8300 2.00000
19 -22.7927 2.00000
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23 -8.6422 2.00000
24 -8.6262 2.00000
25 -8.4721 2.00000
26 -8.4616 2.00000
27 -8.2207 2.00000
28 -8.2097 2.00000
29 -8.1462 2.00000
30 -8.1242 2.00000
31 -8.0960 2.00000
32 -8.0830 2.00000
33 -7.5054 2.00000
34 -7.5009 2.00000
35 -7.4003 2.00000
36 -7.3715 2.00000
37 -7.2990 2.00000
38 -7.2867 2.00000
39 -7.1515 2.00000
40 -7.1232 2.00000
41 -7.0504 2.00000
42 -7.0278 2.00000
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55 1.1346 2.00000
56 1.1450 2.00000
57 1.1783 2.00000
58 1.1921 2.00000
59 1.2581 2.00000
60 1.2774 2.00000
61 1.4355 2.00000
62 1.4661 2.00000
63 1.4979 2.00000
64 1.5124 2.00000
65 1.8408 2.00000
66 1.8527 2.00000
67 2.1650 2.00000
68 2.1984 2.00000
69 2.6021 2.00000
70 2.6167 2.00000
71 2.6827 2.00000
72 2.7100 2.00000
73 2.7917 2.00000
74 2.7972 2.00000
75 2.9710 2.00000
76 2.9810 2.00000
77 3.0718 2.00000
78 3.0766 2.00000
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80 3.4288 2.00000
81 5.4698 0.00000
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83 6.0946 0.00000
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85 6.1703 0.00000
86 6.1784 0.00000
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91 6.5713 0.00000
92 6.6004 0.00000
93 7.7073 0.00000
94 7.7254 0.00000
95 7.9851 0.00000
96 7.9876 0.00000
97 8.2265 0.00000
98 8.2375 0.00000
99 8.5097 0.00000
100 8.5233 0.00000
101 8.7478 0.00000
102 8.7542 0.00000
103 8.8466 0.00000
104 8.8614 0.00000
105 9.0774 0.00000
106 9.0781 0.00000
107 9.3395 0.00000
108 9.3486 0.00000
109 9.4584 0.00000
110 9.4677 0.00000
111 9.5538 0.00000
112 9.5672 0.00000
113 9.8547 0.00000
114 9.8683 0.00000
115 10.0504 0.00000
116 10.0551 0.00000
117 10.2198 0.00000
118 10.2276 0.00000
119 10.3996 0.00000
120 10.4008 0.00000
121 11.1484 0.00000
122 11.1766 0.00000
123 11.4468 0.00000
124 11.4693 0.00000
125 11.7450 0.00000
126 11.7522 0.00000
127 11.9026 0.00000
128 11.9058 0.00000
k-point 26 : 0.5000 0.3333 0.5000
band No. band energies occupation
1 -45.3184 2.00000
2 -45.3179 2.00000
3 -45.3173 2.00000
4 -45.3129 2.00000
5 -23.3702 2.00000
6 -23.3699 2.00000
7 -23.3674 2.00000
8 -23.3670 2.00000
9 -23.3662 2.00000
10 -23.3641 2.00000
11 -23.3604 2.00000
12 -23.3595 2.00000
13 -23.3478 2.00000
14 -23.3473 2.00000
15 -23.3460 2.00000
16 -23.3437 2.00000
17 -22.8338 2.00000
18 -22.8299 2.00000
19 -22.7924 2.00000
20 -22.7889 2.00000
21 -8.8801 2.00000
22 -8.8677 2.00000
23 -8.6772 2.00000
24 -8.6696 2.00000
25 -8.4202 2.00000
26 -8.4195 2.00000
27 -8.2430 2.00000
28 -8.2423 2.00000
29 -8.0722 2.00000
30 -8.0625 2.00000
31 -8.0232 2.00000
32 -8.0143 2.00000
33 -7.5783 2.00000
34 -7.5677 2.00000
35 -7.4702 2.00000
36 -7.4626 2.00000
37 -7.2623 2.00000
38 -7.2573 2.00000
39 -7.1443 2.00000
40 -7.1388 2.00000
41 -6.9264 2.00000
42 -6.9133 2.00000
43 -6.9049 2.00000
44 -6.8739 2.00000
45 -0.1435 2.00000
46 -0.1407 2.00000
47 0.0011 2.00000
48 0.0020 2.00000
49 0.3759 2.00000
50 0.3771 2.00000
51 0.5265 2.00000
52 0.5414 2.00000
53 0.9809 2.00000
54 0.9825 2.00000
55 1.0145 2.00000
56 1.0270 2.00000
57 1.2809 2.00000
58 1.2837 2.00000
59 1.4141 2.00000
60 1.4161 2.00000
61 1.6577 2.00000
62 1.6621 2.00000
63 1.8139 2.00000
64 1.8186 2.00000
65 1.9309 2.00000
66 1.9361 2.00000
67 2.2136 2.00000
68 2.2179 2.00000
69 2.3101 2.00000
70 2.3135 2.00000
71 2.5119 2.00000
72 2.5132 2.00000
73 2.8258 2.00000
74 2.8314 2.00000
75 2.8525 2.00000
76 2.8567 2.00000
77 2.9739 2.00000
78 2.9766 2.00000
79 3.4513 2.00000
80 3.4534 2.00000
81 5.3301 0.00000
82 5.3312 0.00000
83 6.1022 0.00000
84 6.1074 0.00000
85 6.1285 0.00000
86 6.1322 0.00000
87 6.2643 0.00000
88 6.2701 0.00000
89 6.6718 0.00000
90 6.6760 0.00000
91 6.7546 0.00000
92 6.7620 0.00000
93 7.5960 0.00000
94 7.5973 0.00000
95 7.7891 0.00000
96 7.7919 0.00000
97 8.4389 0.00000
98 8.4550 0.00000
99 8.5837 0.00000
100 8.5908 0.00000
101 8.7954 0.00000
102 8.8085 0.00000
103 9.0094 0.00000
104 9.0129 0.00000
105 9.1779 0.00000
106 9.1790 0.00000
107 9.3051 0.00000
108 9.3153 0.00000
109 9.3437 0.00000
110 9.3515 0.00000
111 9.8054 0.00000
112 9.8143 0.00000
113 10.0210 0.00000
114 10.0248 0.00000
115 10.1327 0.00000
116 10.1469 0.00000
117 10.3741 0.00000
118 10.3767 0.00000
119 10.4571 0.00000
120 10.4745 0.00000
121 11.3994 0.00000
122 11.4077 0.00000
123 11.4500 0.00000
124 11.4651 0.00000
125 11.4952 0.00000
126 11.5111 0.00000
127 11.7726 0.00000
128 11.7832 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
39.529 45.396 -0.002 -0.002 0.002 -0.002 -0.002 0.002
45.396 52.136 -0.002 -0.002 0.002 -0.003 -0.003 0.002
-0.002 -0.002 8.262 -0.000 0.000 11.200 -0.000 0.000
-0.002 -0.002 -0.000 8.266 0.004 -0.000 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 -0.000 0.000 15.201 -0.001 0.000
-0.002 -0.003 -0.000 11.205 0.005 -0.001 15.208 0.006
0.002 0.002 0.000 0.005 11.205 0.000 0.006 15.208
total augmentation occupancy for first ion, spin component: 1
9.158 -4.926 -0.167 -0.247 0.130 0.059 0.099 -0.047
-4.926 3.029 0.150 0.214 -0.116 -0.048 -0.079 0.039
-0.167 0.150 3.791 0.000 -0.029 -1.053 0.008 0.011
-0.247 0.214 0.000 4.338 0.552 0.008 -1.353 -0.303
0.130 -0.116 -0.029 0.552 4.356 0.011 -0.302 -1.364
0.059 -0.048 -1.053 0.008 0.011 0.314 -0.003 -0.006
0.099 -0.079 0.008 -1.353 -0.302 -0.003 0.450 0.137
-0.047 0.039 0.011 -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 -3052.02305 -2953.12979 -3035.03768 -0.06293 0.54755 -0.01393
Hartree 686.23447 738.87118 690.87121 -0.01532 0.18927 -0.00758
E(xc) -591.87697 -591.70243 -591.82810 -0.00014 0.00108 -0.00012
Local -509.09580 -660.95972 -530.38937 0.07404 -0.73869 0.02573
n-local 708.31480 709.69835 709.47030 0.00058 -0.00337 0.00050
augment -226.22077 -226.22820 -226.50776 -0.00047 0.00443 -0.00025
Kinetic 2417.40695 2416.51131 2415.85125 -0.00099 0.04027 -0.00474
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.9972409 -1.6761689 -2.3070235 -0.0052312 0.0405343 -0.0003877
in kB -6.2999018 -5.2871435 -7.2770495 -0.0165008 0.1278573 -0.0012228
external PRESSURE = -6.2880316 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
-----------------------------------------------------------------------------------------------
0.124E+02 -.141E+02 -.188E+02 -.127E+02 0.144E+02 0.188E+02 0.251E+00 -.322E+00 -.962E-01 0.355E-03 -.231E-03 0.140E-03
-.125E+02 0.112E+02 -.188E+02 0.127E+02 -.113E+02 0.188E+02 -.255E+00 0.175E+00 -.949E-01 0.150E-03 0.181E-03 -.347E-03
-.115E+02 -.888E+01 0.199E+02 0.118E+02 0.905E+01 -.200E+02 -.284E+00 -.181E+00 0.761E-01 0.209E-03 -.160E-03 0.405E-03
0.111E+02 0.162E+02 0.198E+02 -.114E+02 -.165E+02 -.198E+02 0.311E+00 0.328E+00 0.810E-01 0.385E-03 0.256E-03 -.177E-03
-.122E+02 0.112E+02 0.189E+02 0.125E+02 -.113E+02 -.190E+02 -.255E+00 0.180E+00 0.125E+00 -.346E-03 0.184E-03 -.141E-03
0.122E+02 -.141E+02 0.189E+02 -.125E+02 0.144E+02 -.190E+02 0.254E+00 -.327E+00 0.123E+00 -.155E-03 -.232E-03 0.352E-03
0.133E+02 0.163E+02 -.176E+02 -.135E+02 -.166E+02 0.177E+02 0.212E+00 0.328E+00 -.160E+00 -.190E-03 0.254E-03 -.386E-03
-.134E+02 -.893E+01 -.181E+02 0.136E+02 0.910E+01 0.182E+02 -.213E+00 -.179E+00 -.129E+00 -.410E-03 -.156E-03 0.195E-03
-.123E+02 -.815E+01 -.321E+02 0.124E+02 0.776E+01 0.323E+02 -.567E-01 0.512E+00 -.108E+00 0.648E-04 -.486E-03 -.327E-04
0.125E+02 -.175E+00 -.302E+02 -.126E+02 0.173E+00 0.304E+02 0.525E-01 -.116E-02 -.244E+00 -.647E-04 -.398E-03 -.279E-04
0.127E+02 -.763E+01 0.281E+02 -.128E+02 0.731E+01 -.284E+02 0.538E-01 0.360E+00 0.356E+00 -.700E-04 0.315E-03 0.210E-04
-.126E+02 -.132E+00 0.299E+02 0.126E+02 0.129E+00 -.301E+02 -.561E-01 0.648E-03 0.255E+00 0.646E-04 0.383E-03 -.958E-05
-.895E+00 0.143E+02 -.636E+00 0.920E+00 -.142E+02 0.642E+00 0.766E-02 -.584E+00 -.141E-02 0.142E-05 0.548E-04 0.408E-04
-.185E-01 0.265E+01 -.128E+00 -.249E-13 -.265E+01 -.488E-13 0.898E-02 -.765E-02 0.552E-01 -.959E-05 0.985E-04 -.628E-04
0.111E-01 -.419E+01 -.914E-01 -.355E-13 0.472E+01 0.446E-13 -.337E-02 -.161E+00 0.275E-01 -.429E-05 -.505E-05 0.402E-05
-.133E-02 -.209E+01 -.195E-01 0.178E-13 0.208E+01 -.506E-13 0.612E-03 0.855E-02 0.126E-01 -.630E-05 -.655E-04 -.365E-04
0.313E+02 -.814E+00 0.132E+02 -.309E+02 0.818E+00 -.131E+02 -.398E+00 0.281E-02 -.124E+00 -.124E-03 -.100E-05 -.234E-03
-.308E+02 -.948E+00 0.130E+02 0.303E+02 0.959E+00 -.130E+02 0.410E+00 -.592E-03 -.739E-01 0.128E-03 -.573E-05 -.188E-03
-.318E+02 -.907E+00 -.127E+02 0.314E+02 0.915E+00 0.127E+02 0.361E+00 -.678E-03 0.450E-01 0.151E-03 -.777E-05 0.192E-03
0.323E+02 -.857E+00 -.129E+02 -.320E+02 0.864E+00 0.128E+02 -.345E+00 0.249E-02 0.916E-01 -.138E-03 -.591E-05 0.258E-03
-----------------------------------------------------------------------------------------------
-.584E-01 -.133E+00 -.217E+00 0.178E-13 0.496E-13 0.284E-13 0.584E-01 0.133E+00 0.217E+00 -.948E-05 -.269E-04 -.356E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.51317 5.36919 5.56779 0.023929 -0.075206 -0.005518
2.07020 4.67217 2.03869 -0.024751 -0.003994 -0.004136
5.65357 0.34851 1.49040 -0.022647 -0.007602 0.025278
5.09654 9.69285 5.01949 0.028433 0.064773 0.014537
5.65357 4.67217 1.49040 -0.015603 -0.002827 0.025708
5.09654 5.36919 5.01949 0.016282 -0.076300 0.025346
1.51317 9.69285 5.56779 0.012482 0.065057 -0.011170
2.07020 0.34851 2.03869 -0.017667 -0.007617 -0.010991
7.11856 2.51034 3.98833 0.009881 0.121236 0.033547
3.63155 7.53102 0.45924 -0.011910 -0.003555 -0.013741
0.04818 7.53102 3.06986 -0.008273 0.040111 0.043210
3.53519 2.51034 6.59895 0.007084 -0.001295 0.008894
0.00000 0.06000 3.52909 0.032310 -0.519745 0.004576
3.58337 0.00000 0.00000 -0.009513 -0.002141 -0.073346
0.00000 5.02068 3.52909 0.007680 0.370749 -0.063964
3.58337 5.02068 0.00000 -0.000723 0.005013 -0.006919
0.35256 2.51034 0.08055 0.030818 0.006596 -0.008834
3.23081 7.53102 3.60964 -0.042781 0.010086 -0.015089
6.81418 7.53102 6.97764 -0.003509 0.007411 0.019544
3.93593 2.51034 3.44855 -0.011521 0.009249 0.013069
-----------------------------------------------------------------------------------
total drift: 0.000036 -0.000208 -0.000013
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -127.7626163153 eV
energy without entropy= -127.7626163153 energy(sigma->0) = -127.76261632
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response reoptimize wavefunctions
Linear response G [H, r] |phi>, progress :
Direction: 1
----------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
free energy TOTEN = -652.23274073 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
free energy TOTEN = -598.20172263 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
free energy TOTEN = -606.04969617 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.52139649 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.81538724 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.89262540 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.93301611 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.90436842 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.93504341 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.93278100 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.93371390 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.93429695 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.93480824 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.93517996 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.93570111 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.93528011 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.93592572 eV
---------------------------------------------------
------------------------ aborting loop because EDIFF is reached ----------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response G [H, r] |phi>, progress :
Direction: 2
----------------------------------------- Iteration 2( 1) ---------------------------------------
--------------------------------------------
free energy TOTEN = -644.39998811 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
--------------------------------------------
free energy TOTEN = -597.85406108 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
--------------------------------------------
free energy TOTEN = -605.69112165 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.09038983 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.36757494 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.41380440 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.41466587 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.41698166 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 9) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.41749892 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 10) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.41749374 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 11) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.41764874 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 12) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.41753295 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 13) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.41767473 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 14) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.41750285 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 15) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.41765657 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 16) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.41749410 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 17) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.41762810 eV
---------------------------------------------------
------------------------ aborting loop because EDIFF is reached ----------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response G [H, r] |phi>, progress :
Direction: 3
----------------------------------------- Iteration 3( 1) ---------------------------------------
--------------------------------------------
free energy TOTEN = -652.10934968 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------
--------------------------------------------
free energy TOTEN = -597.81708063 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 3) ---------------------------------------
--------------------------------------------
free energy TOTEN = -605.57175660 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 4) ---------------------------------------
--------------------------------------------
free energy TOTEN = -606.92728960 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 5) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.23332607 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 6) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.28504019 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 7) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.29018726 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 8) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.30092282 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 9) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.29849386 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 10) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.30034795 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 11) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.29943137 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 12) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.30026020 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 13) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.30014630 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 14) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.30043657 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 15) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.30032026 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 16) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.30043489 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 17) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.30033622 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 = -11.80188790
---------------------------------------------------
free energy TOTEN = -11.80188790 eV
energy without entropy = -11.80188790
----------------------------------------- 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 = -13.41215817
---------------------------------------------------
free energy TOTEN = -13.41215817 eV
energy without entropy = -13.41215817
----------------------------------------- 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 = -13.46854564
---------------------------------------------------
free energy TOTEN = -13.46854564 eV
energy without entropy = -13.46854564
----------------------------------------- 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 = -13.47594475
---------------------------------------------------
free energy TOTEN = -13.47594475 eV
energy without entropy = -13.47594475
----------------------------------------- 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 = -13.47708399
---------------------------------------------------
free energy TOTEN = -13.47708399 eV
energy without entropy = -13.47708399
----------------------------------------- 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 = -13.47725196
---------------------------------------------------
free energy TOTEN = -13.47725196 eV
energy without entropy = -13.47725196
----------------------------------------- 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 = -13.47728203
---------------------------------------------------
free energy TOTEN = -13.47728203 eV
energy without entropy = -13.47728203
----------------------------------------- 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 = -13.47728834
---------------------------------------------------
free energy TOTEN = -13.47728834 eV
energy without entropy = -13.47728834
----------------------------------------- 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 = -13.47729008
---------------------------------------------------
free energy TOTEN = -13.47729008 eV
energy without entropy = -13.47729008
----------------------------------------- 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 = -13.47729051
---------------------------------------------------
free energy TOTEN = -13.47729051 eV
energy without entropy = -13.47729051
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 1 : 26.955 -0.000 0.001
dielectric tensor component 1 : 10.603 -0.000 0.000
--------------------------------------------------------------------------------------------------------
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 = -11.75973184
---------------------------------------------------
free energy TOTEN = -11.75973184 eV
energy without entropy = -11.75973184
----------------------------------------- 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 = -13.12267628
---------------------------------------------------
free energy TOTEN = -13.12267628 eV
energy without entropy = -13.12267628
----------------------------------------- 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 = -13.17052322
---------------------------------------------------
free energy TOTEN = -13.17052322 eV
energy without entropy = -13.17052322
----------------------------------------- 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 = -13.17726261
---------------------------------------------------
free energy TOTEN = -13.17726261 eV
energy without entropy = -13.17726261
----------------------------------------- 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 = -13.17822041
---------------------------------------------------
free energy TOTEN = -13.17822041 eV
energy without entropy = -13.17822041
----------------------------------------- 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 = -13.17838604
---------------------------------------------------
free energy TOTEN = -13.17838604 eV
energy without entropy = -13.17838604
----------------------------------------- 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 = -13.17841894
---------------------------------------------------
free energy TOTEN = -13.17841894 eV
energy without entropy = -13.17841894
----------------------------------------- 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 = -13.17842662
---------------------------------------------------
free energy TOTEN = -13.17842662 eV
energy without entropy = -13.17842662
----------------------------------------- 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 = -13.17842882
---------------------------------------------------
free energy TOTEN = -13.17842882 eV
energy without entropy = -13.17842882
----------------------------------------- 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 = -13.17842948
---------------------------------------------------
free energy TOTEN = -13.17842948 eV
energy without entropy = -13.17842948
----------------------------------------- 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 = -13.17842968
---------------------------------------------------
free energy TOTEN = -13.17842968 eV
energy without entropy = -13.17842968
----------------------------------------- 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 = -13.17842975
---------------------------------------------------
free energy TOTEN = -13.17842975 eV
energy without entropy = -13.17842975
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 2 : 0.000 26.357 0.005
dielectric tensor component 2 : 0.000 10.390 0.002
--------------------------------------------------------------------------------------------------------
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 = -11.41622718
---------------------------------------------------
free energy TOTEN = -11.41622718 eV
energy without entropy = -11.41622718
----------------------------------------- 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 = -12.98291208
---------------------------------------------------
free energy TOTEN = -12.98291208 eV
energy without entropy = -12.98291208
----------------------------------------- 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 = -13.03541494
---------------------------------------------------
free energy TOTEN = -13.03541494 eV
energy without entropy = -13.03541494
----------------------------------------- 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 = -13.04206460
---------------------------------------------------
free energy TOTEN = -13.04206460 eV
energy without entropy = -13.04206460
----------------------------------------- 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 = -13.04308740
---------------------------------------------------
free energy TOTEN = -13.04308740 eV
energy without entropy = -13.04308740
----------------------------------------- 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 = -13.04324758
---------------------------------------------------
free energy TOTEN = -13.04324758 eV
energy without entropy = -13.04324758
----------------------------------------- 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 = -13.04327636
---------------------------------------------------
free energy TOTEN = -13.04327636 eV
energy without entropy = -13.04327636
----------------------------------------- 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 = -13.04328328
---------------------------------------------------
free energy TOTEN = -13.04328328 eV
energy without entropy = -13.04328328
----------------------------------------- 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 = -13.04328502
---------------------------------------------------
free energy TOTEN = -13.04328502 eV
energy without entropy = -13.04328502
----------------------------------------- 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 = -13.04328551
---------------------------------------------------
free energy TOTEN = -13.04328551 eV
energy without entropy = -13.04328551
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 3 : 0.001 0.005 26.087
dielectric tensor component 3 : 0.000 0.002 10.293
--------------------------------------------------------------------------------------------------------
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)
------------------------------------------------------
10.602637 0.000005 0.000287
-0.000010 10.389710 0.001816
0.000325 0.001821 10.293400
------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 = -11.80188790
---------------------------------------------------
free energy TOTEN = -11.80188790 eV
energy without entropy = -11.80188790
----------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.60295E+00 rms(broyden)= 0.60264E+00
rms(prec ) = 0.78995E+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 = -13.41215817
---------------------------------------------------
free energy TOTEN = -13.41215817 eV
energy without entropy = -13.41215817
----------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.30121E+00 rms(broyden)= 0.30118E+00
rms(prec ) = 0.37787E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7784
1.7784
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.34542450
-V(xc)+E(xc) XCENC = 0.24837402
PAW double counting = 1.41440286 -1.41491524
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.45207896
---------------------------------------------------
free energy TOTEN = -12.54964181 eV
energy without entropy = -12.54964181
----------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.10337E+00 rms(broyden)= 0.10331E+00
rms(prec ) = 0.12175E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0091
1.5896 2.4286
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.07594999
-V(xc)+E(xc) XCENC = 0.91828121
PAW double counting = 4.63761304 -4.63534262
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.04991364
---------------------------------------------------
free energy TOTEN = -12.20531200 eV
energy without entropy = -12.20531200
----------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.22823E-01 rms(broyden)= 0.22778E-01
rms(prec ) = 0.27280E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6581
1.0030 1.7252 2.2462
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.23647347
-V(xc)+E(xc) XCENC = 1.28814385
PAW double counting = 5.73419242 -5.72851802
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.15435081
---------------------------------------------------
free energy TOTEN = -12.09700604 eV
energy without entropy = -12.09700604
----------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.12972E-01 rms(broyden)= 0.12926E-01
rms(prec ) = 0.14792E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7389
2.6948 0.9966 1.8258 1.4385
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.27118730
-V(xc)+E(xc) XCENC = 1.33861386
PAW double counting = 5.58247655 -5.57681210
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.15694820
---------------------------------------------------
free energy TOTEN = -12.08385719 eV
energy without entropy = -12.08385719
----------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.59385E-02 rms(broyden)= 0.59136E-02
rms(prec ) = 0.62125E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7438
2.6189 2.5339 1.5033 1.1915 0.8717
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.29982976
-V(xc)+E(xc) XCENC = 1.39627529
PAW double counting = 5.47574130 -5.46993553
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.16939333
---------------------------------------------------
free energy TOTEN = -12.06714203 eV
energy without entropy = -12.06714203
----------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.13602E-02 rms(broyden)= 0.13325E-02
rms(prec ) = 0.15226E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7269
2.9790 2.3604 1.5828 1.5828 1.0240 0.8323
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30296225
-V(xc)+E(xc) XCENC = 1.40231141
PAW double counting = 5.35288420 -5.34721726
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.17105265
---------------------------------------------------
free energy TOTEN = -12.06603656 eV
energy without entropy = -12.06603656
----------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.57291E-03 rms(broyden)= 0.56010E-03
rms(prec ) = 0.62668E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7343
3.2685 2.6405 1.7882 1.3171 1.3171 0.9506 0.8584
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30533000
-V(xc)+E(xc) XCENC = 1.40684906
PAW double counting = 5.34306422 -5.33741191
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.17182700
---------------------------------------------------
free energy TOTEN = -12.06465563 eV
energy without entropy = -12.06465563
----------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.57757E-03 rms(broyden)= 0.57519E-03
rms(prec ) = 0.61176E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7012
3.1407 2.6287 2.1794 1.4785 1.4785 0.9939 0.9939 0.7165
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30586941
-V(xc)+E(xc) XCENC = 1.40744832
PAW double counting = 5.33120113 -5.32557136
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.17176056
---------------------------------------------------
free energy TOTEN = -12.06455188 eV
energy without entropy = -12.06455188
----------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.15933E-03 rms(broyden)= 0.15781E-03
rms(prec ) = 0.16993E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7336
3.4642 2.6724 2.5748 1.6973 1.3715 1.2531 1.0005 0.8695 0.6992
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30559701
-V(xc)+E(xc) XCENC = 1.40721639
PAW double counting = 5.34052792 -5.33489270
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.17185617
---------------------------------------------------
free energy TOTEN = -12.06460156 eV
energy without entropy = -12.06460156
----------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.85782E-04 rms(broyden)= 0.85307E-04
rms(prec ) = 0.87102E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6785
3.3644 2.7046 2.6510 1.6208 1.6208 1.2821 1.0550 0.9077 0.9077 0.6705
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30554701
-V(xc)+E(xc) XCENC = 1.40731332
PAW double counting = 5.34342094 -5.33778472
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.17198388
---------------------------------------------------
free energy TOTEN = -12.06458134 eV
energy without entropy = -12.06458134
----------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.27709E-04 rms(broyden)= 0.27435E-04
rms(prec ) = 0.30542E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6458
3.4342 2.8075 2.5162 1.7739 1.6756 1.3413 1.2010 0.9698 0.9698 0.7701
0.6438
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30552904
-V(xc)+E(xc) XCENC = 1.40725097
PAW double counting = 5.34492264 -5.33928615
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.17195400
---------------------------------------------------
free energy TOTEN = -12.06459558 eV
energy without entropy = -12.06459558
----------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.28504E-04 rms(broyden)= 0.28455E-04
rms(prec ) = 0.29121E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6462
3.8270 2.8717 2.6332 2.0740 1.6351 1.3726 1.1667 1.0194 1.0194 0.8611
0.7092 0.5650
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30550861
-V(xc)+E(xc) XCENC = 1.40724478
PAW double counting = 5.34509490 -5.33945874
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.17197124
---------------------------------------------------
free energy TOTEN = -12.06459890 eV
energy without entropy = -12.06459890
----------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.73766E-05 rms(broyden)= 0.73312E-05
rms(prec ) = 0.78790E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6323
3.8062 2.9929 2.6387 2.3118 1.7481 1.3889 1.3477 1.1471 0.9540 0.9540
0.7904 0.6703 0.4694
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30550588
-V(xc)+E(xc) XCENC = 1.40725286
PAW double counting = 5.34572955 -5.34009342
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.17197933
---------------------------------------------------
free energy TOTEN = -12.06459622 eV
energy without entropy = -12.06459622
----------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.30901E-05 rms(broyden)= 0.30725E-05
rms(prec ) = 0.31713E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5781
3.6673 3.0018 2.6813 2.3669 1.7623 1.4802 1.3513 1.1888 0.9893 0.9893
0.8468 0.7380 0.6292 0.4008
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30550367
-V(xc)+E(xc) XCENC = 1.40724708
PAW double counting = 5.34579011 -5.34015413
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.17197703
---------------------------------------------------
free energy TOTEN = -12.06459764 eV
energy without entropy = -12.06459764
----------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.39901E-05 rms(broyden)= 0.39797E-05
rms(prec ) = 0.41525E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5198
3.7305 2.9874 2.6545 2.4306 1.7639 1.5201 1.4136 1.2256 0.9898 0.9898
0.8726 0.7357 0.6417 0.5136 0.3278
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30550307
-V(xc)+E(xc) XCENC = 1.40724541
PAW double counting = 5.34574735 -5.34011138
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.17197701
---------------------------------------------------
free energy TOTEN = -12.06459870 eV
energy without entropy = -12.06459870
----------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.35172E-05 rms(broyden)= 0.35042E-05
rms(prec ) = 0.36195E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4330
3.7519 2.9886 2.6470 2.4328 1.7616 1.5387 1.4058 1.2327 0.9908 0.9908
0.8696 0.7307 0.6326 0.5291 0.3486 0.0775
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30550314
-V(xc)+E(xc) XCENC = 1.40724598
PAW double counting = 5.34574679 -5.34011086
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.17197721
---------------------------------------------------
free energy TOTEN = -12.06459844 eV
energy without entropy = -12.06459844
----------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.37086E-05 rms(broyden)= 0.37017E-05
rms(prec ) = 0.38674E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3608
3.7497 2.9883 2.6499 2.4234 1.7631 1.5360 1.4227 1.2229 0.9942 0.9942
0.8708 0.7135 0.6305 0.6305 0.3890 0.0955 0.0591
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30550313
-V(xc)+E(xc) XCENC = 1.40724601
PAW double counting = 5.34574796 -5.34011203
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.17197758
---------------------------------------------------
free energy TOTEN = -12.06459877 eV
energy without entropy = -12.06459877
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 1 : 25.173 0.000 0.001
dielectric tensor component 1 : 9.968 0.000 0.000
--------------------------------------------------------------------------------------------------------
PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (e Angst)
-----------------------------------------------------------------------------
-0.02041 0.15914 0.20604 ( -0.00014 -0.01419 -0.01843)
0.15914 0.01238 0.00693 ( -0.01419 0.00072 -0.00116)
0.20605 0.00692 -0.01422 ( -0.01843 -0.00116 0.00260)
PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (C/m^2)
-----------------------------------------------------------------------------
-0.00064 0.00502 0.00650
0.00502 0.00039 0.00022
0.00650 0.00022 -0.00045
POSITION DIRECTION 1 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.51317 5.36919 5.56779 -4.39345 0.03227 -2.12211 ( 0.82156 6.00000)
2.07020 4.67217 2.03869 -4.39572 0.03118 2.13604 ( 0.82153 6.00000)
5.65357 0.34851 1.49040 -4.39759 -0.10070 -2.14344 ( 0.82161 6.00000)
5.09654 9.69285 5.01949 -4.37360 -0.10226 2.11694 ( 0.82149 6.00000)
5.65357 4.67217 1.49040 -4.40245 0.06584 -2.13461 ( 0.82154 6.00000)
5.09654 5.36919 5.01949 -4.39911 0.06629 2.12099 ( 0.82157 6.00000)
1.51317 9.69285 5.56779 -4.39497 -0.00298 -2.10810 ( 0.82147 6.00000)
2.07020 0.34851 2.03869 -4.41222 0.00953 2.13494 ( 0.82160 6.00000)
7.11856 2.51034 3.98833 -1.91226 0.00843 -0.19934 ( 0.82302 6.00000)
3.63155 7.53102 0.45924 -1.95294 0.00307 0.20189 ( 0.82229 6.00000)
0.04818 7.53102 3.06986 -2.00261 -0.00834 -0.20638 ( 0.82182 6.00000)
3.53519 2.51034 6.59895 -1.96676 -0.00298 0.20278 ( 0.82228 6.00000)
0.00000 0.06000 3.52909 8.00777 -0.03635 0.66414 ( -0.29133 12.00000)
3.58337 0.00000 0.00000 8.02296 -0.03702 -0.66392 ( -0.29207 12.00000)
0.00000 5.02068 3.52909 8.02754 0.03682 0.66574 ( -0.29213 12.00000)
3.58337 5.02068 0.00000 8.02746 0.03725 -0.66529 ( -0.29209 12.00000)
0.35256 2.51034 0.08055 2.70127 -0.00224 -0.21128 ( 1.67359 10.00000)
3.23081 7.53102 3.60964 2.71054 -0.00591 0.20540 ( 1.67349 10.00000)
6.81418 7.53102 6.97764 2.68670 0.00185 -0.20004 ( 1.67367 10.00000)
3.93593 2.51034 3.44855 2.67171 0.00636 0.20557 ( 1.67378 10.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): -0.14772 0.00010 -0.00007
--------------------------------------------------------------------------------------------------------
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 = -11.75973184
---------------------------------------------------
free energy TOTEN = -11.75973184 eV
energy without entropy = -11.75973184
----------------------------------------- Iteration 2( 2) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.60414E+00 rms(broyden)= 0.60360E+00
rms(prec ) = 0.79716E+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 = -13.12267628
---------------------------------------------------
free energy TOTEN = -13.12267628 eV
energy without entropy = -13.12267628
----------------------------------------- Iteration 2( 3) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.30224E+00 rms(broyden)= 0.30215E+00
rms(prec ) = 0.37871E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7356
1.7356
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.35394449
-V(xc)+E(xc) XCENC = 0.24934136
PAW double counting = 1.41533661 -1.41584085
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.17986848
---------------------------------------------------
free energy TOTEN = -12.28497585 eV
energy without entropy = -12.28497585
----------------------------------------- Iteration 2( 4) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.10716E+00 rms(broyden)= 0.10706E+00
rms(prec ) = 0.12602E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7435
1.3830 2.1039
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.05455731
-V(xc)+E(xc) XCENC = 0.88808598
PAW double counting = 4.67306736 -4.67091847
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.72746815
---------------------------------------------------
free energy TOTEN = -11.89179058 eV
energy without entropy = -11.89179058
----------------------------------------- Iteration 2( 5) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.38980E-01 rms(broyden)= 0.38920E-01
rms(prec ) = 0.46704E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6238
0.9529 2.2629 1.6555
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.20041493
-V(xc)+E(xc) XCENC = 1.17772532
PAW double counting = 5.69574315 -5.69108455
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.83030244
---------------------------------------------------
free energy TOTEN = -11.84833345 eV
energy without entropy = -11.84833345
----------------------------------------- Iteration 2( 6) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.16666E-01 rms(broyden)= 0.16619E-01
rms(prec ) = 0.18626E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6090
2.0998 2.0998 0.8980 1.3385
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.26900027
-V(xc)+E(xc) XCENC = 1.32173254
PAW double counting = 5.83375233 -5.82813649
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.83678288
---------------------------------------------------
free energy TOTEN = -11.77843477 eV
energy without entropy = -11.77843477
----------------------------------------- Iteration 2( 7) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.73901E-02 rms(broyden)= 0.73628E-02
rms(prec ) = 0.83912E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6438
2.7946 2.0455 1.4036 1.1636 0.8120
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.28949945
-V(xc)+E(xc) XCENC = 1.35877849
PAW double counting = 5.61272642 -5.60713650
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.84996979
---------------------------------------------------
free energy TOTEN = -11.77510082 eV
energy without entropy = -11.77510082
----------------------------------------- Iteration 2( 8) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.29027E-02 rms(broyden)= 0.28920E-02
rms(prec ) = 0.30870E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6281
2.8484 2.4520 1.5451 1.1986 0.9592 0.7655
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30553251
-V(xc)+E(xc) XCENC = 1.39180847
PAW double counting = 5.50295041 -5.49729550
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85508676
---------------------------------------------------
free energy TOTEN = -11.76315590 eV
energy without entropy = -11.76315590
----------------------------------------- Iteration 2( 9) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.65448E-03 rms(broyden)= 0.64491E-03
rms(prec ) = 0.71815E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5999
2.9941 2.3961 1.7360 1.3593 1.1327 0.8551 0.7262
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30791757
-V(xc)+E(xc) XCENC = 1.39519211
PAW double counting = 5.43405926 -5.42846873
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85550233
---------------------------------------------------
free energy TOTEN = -11.76263726 eV
energy without entropy = -11.76263726
----------------------------------------- Iteration 2( 10) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.26256E-03 rms(broyden)= 0.25874E-03
rms(prec ) = 0.28392E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5817
3.0920 2.5240 1.8588 1.3127 1.3127 0.9061 0.9061 0.7412
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30869588
-V(xc)+E(xc) XCENC = 1.39667798
PAW double counting = 5.43549887 -5.42990682
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85580099
---------------------------------------------------
free energy TOTEN = -11.76222684 eV
energy without entropy = -11.76222684
----------------------------------------- Iteration 2( 11) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.29525E-03 rms(broyden)= 0.29466E-03
rms(prec ) = 0.31331E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6273
3.0598 2.5180 2.5180 1.5919 1.4066 1.1161 0.9813 0.7942 0.6600
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30883539
-V(xc)+E(xc) XCENC = 1.39695675
PAW double counting = 5.43145481 -5.42586766
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85540288
---------------------------------------------------
free energy TOTEN = -11.76169437 eV
energy without entropy = -11.76169437
----------------------------------------- Iteration 2( 12) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.43190E-04 rms(broyden)= 0.42498E-04
rms(prec ) = 0.47546E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6076
3.1709 2.5705 2.5705 1.7058 1.4799 1.1204 1.1204 0.9063 0.7798 0.6515
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30870035
-V(xc)+E(xc) XCENC = 1.39688867
PAW double counting = 5.43740487 -5.43181474
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85585024
---------------------------------------------------
free energy TOTEN = -11.76207179 eV
energy without entropy = -11.76207179
----------------------------------------- Iteration 2( 13) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.47327E-04 rms(broyden)= 0.47170E-04
rms(prec ) = 0.49254E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5776
3.3649 2.6291 2.6291 1.7269 1.5577 1.1561 1.1561 0.9486 0.8361 0.7439
0.6045
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30869690
-V(xc)+E(xc) XCENC = 1.39691921
PAW double counting = 5.43774730 -5.43215751
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85566202
---------------------------------------------------
free energy TOTEN = -11.76184992 eV
energy without entropy = -11.76184992
----------------------------------------- Iteration 2( 14) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.10796E-04 rms(broyden)= 0.10624E-04
rms(prec ) = 0.11531E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5591
3.5480 2.8474 2.5173 1.8058 1.6005 1.2252 1.2252 1.0231 0.9548 0.7882
0.6609 0.5130
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30869254
-V(xc)+E(xc) XCENC = 1.39692400
PAW double counting = 5.43840751 -5.43281777
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85576190
---------------------------------------------------
free energy TOTEN = -11.76194070 eV
energy without entropy = -11.76194070
----------------------------------------- Iteration 2( 15) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.14577E-04 rms(broyden)= 0.14540E-04
rms(prec ) = 0.15317E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5486
3.5659 2.8467 2.4812 2.2547 1.6899 1.3250 1.3250 1.0060 1.0060 0.8435
0.7590 0.6384 0.3898
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30868536
-V(xc)+E(xc) XCENC = 1.39691806
PAW double counting = 5.43869400 -5.43310454
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85604026
---------------------------------------------------
free energy TOTEN = -11.76221810 eV
energy without entropy = -11.76221810
----------------------------------------- Iteration 2( 16) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.64395E-05 rms(broyden)= 0.64121E-05
rms(prec ) = 0.67726E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5177
3.6111 2.9234 2.5162 2.3920 1.6967 1.3899 1.3899 1.0592 1.0592 0.8919
0.7776 0.6584 0.5386 0.3432
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30868388
-V(xc)+E(xc) XCENC = 1.39691430
PAW double counting = 5.43874269 -5.43315343
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85559537
---------------------------------------------------
free energy TOTEN = -11.76177569 eV
energy without entropy = -11.76177569
----------------------------------------- Iteration 2( 17) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.84798E-05 rms(broyden)= 0.84650E-05
rms(prec ) = 0.87521E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4700
3.7975 2.9399 2.4688 2.4688 1.7126 1.4297 1.3732 1.0626 1.0626 0.8906
0.7741 0.6487 0.6487 0.5004 0.2724
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30868103
-V(xc)+E(xc) XCENC = 1.39691103
PAW double counting = 5.43884227 -5.43325308
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85572572
---------------------------------------------------
free energy TOTEN = -11.76190652 eV
energy without entropy = -11.76190652
----------------------------------------- Iteration 2( 18) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.46625E-05 rms(broyden)= 0.46415E-05
rms(prec ) = 0.48077E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4298
3.9451 2.9553 2.4930 2.4930 1.6998 1.4561 1.4094 1.0614 1.0614 0.9005
0.7751 0.6337 0.7082 0.7082 0.3758 0.1999
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30868113
-V(xc)+E(xc) XCENC = 1.39691231
PAW double counting = 5.43887673 -5.43328756
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85571503
---------------------------------------------------
free energy TOTEN = -11.76189469 eV
energy without entropy = -11.76189469
----------------------------------------- Iteration 2( 19) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.64696E-05 rms(broyden)= 0.64611E-05
rms(prec ) = 0.66341E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3904
3.8715 2.9909 2.5079 2.5079 1.7509 1.5350 1.3830 1.0660 1.0660 0.8040
0.8040 0.9025 0.7790 0.6514 0.5031 0.3429 0.1716
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30868097
-V(xc)+E(xc) XCENC = 1.39691278
PAW double counting = 5.43890359 -5.43331447
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85583808
---------------------------------------------------
free energy TOTEN = -11.76201716 eV
energy without entropy = -11.76201716
----------------------------------------- Iteration 2( 20) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.39854E-05 rms(broyden)= 0.39731E-05
rms(prec ) = 0.40556E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3617
3.9158 3.0026 2.5326 2.5326 1.8359 1.5339 1.3582 0.9234 0.9234 1.0683
1.0683 0.9012 0.7793 0.6467 0.5088 0.5088 0.3130 0.1577
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30868078
-V(xc)+E(xc) XCENC = 1.39691190
PAW double counting = 5.43890717 -5.43331804
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85585199
---------------------------------------------------
free energy TOTEN = -11.76203175 eV
energy without entropy = -11.76203175
----------------------------------------- Iteration 2( 21) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.58899E-05 rms(broyden)= 0.58807E-05
rms(prec ) = 0.60244E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3126
3.9601 3.0084 2.5421 2.5421 1.8705 1.5281 1.3636 0.9730 0.9730 1.0643
1.0643 0.9025 0.7797 0.6484 0.4920 0.4920 0.3610 0.2271 0.1471
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30868090
-V(xc)+E(xc) XCENC = 1.39691210
PAW double counting = 5.43891878 -5.43332966
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85622961
---------------------------------------------------
free energy TOTEN = -11.76240930 eV
energy without entropy = -11.76240930
----------------------------------------- Iteration 2( 22) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.38897E-05 rms(broyden)= 0.38781E-05
rms(prec ) = 0.39432E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2603
3.9355 3.0029 2.5365 2.5365 1.8662 1.5216 1.3378 1.0120 1.0120 1.0664
1.0664 0.9065 0.7801 0.6511 0.4598 0.4356 0.4356 0.3227 0.1347 0.1865
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30868097
-V(xc)+E(xc) XCENC = 1.39691226
PAW double counting = 5.43892744 -5.43333832
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85573483
---------------------------------------------------
free energy TOTEN = -11.76191442 eV
energy without entropy = -11.76191442
----------------------------------------- Iteration 2( 23) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.57524E-05 rms(broyden)= 0.57470E-05
rms(prec ) = 0.58679E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2039
3.9406 3.0045 2.5378 2.5378 1.8685 1.5212 1.3350 1.0198 1.0198 1.0675
1.0675 0.9063 0.7799 0.6512 0.4603 0.4024 0.4024 0.3389 0.0519 0.1452
0.2228
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30868098
-V(xc)+E(xc) XCENC = 1.39691223
PAW double counting = 5.43892621 -5.43333708
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85577708
---------------------------------------------------
free energy TOTEN = -11.76195671 eV
energy without entropy = -11.76195671
----------------------------------------- Iteration 2( 24) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.38013E-05 rms(broyden)= 0.37924E-05
rms(prec ) = 0.39740E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1518
3.9425 3.0008 2.5325 2.5325 1.8780 1.5220 1.3364 1.0073 1.0073 1.0670
1.0670 0.9070 0.7799 0.6509 0.4565 0.4284 0.4284 0.3352 0.0574 0.0437
0.2152 0.1441
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30868100
-V(xc)+E(xc) XCENC = 1.39691227
PAW double counting = 5.43892769 -5.43333857
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85567081
---------------------------------------------------
free energy TOTEN = -11.76185042 eV
energy without entropy = -11.76185042
----------------------------------------- Iteration 2( 25) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.53101E-05 rms(broyden)= 0.53034E-05
rms(prec ) = 0.54705E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1092
3.9049 2.9964 2.5212 2.5212 1.9108 1.5321 1.3526 1.0679 1.0679 1.0025
1.0025 0.9035 0.7791 0.6503 0.4589 0.4034 0.4034 0.3635 0.1054 0.1054
0.2525 0.0572 0.1497
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30868102
-V(xc)+E(xc) XCENC = 1.39691230
PAW double counting = 5.43892795 -5.43333884
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85561353
---------------------------------------------------
free energy TOTEN = -11.76179314 eV
energy without entropy = -11.76179314
----------------------------------------- Iteration 2( 26) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.32807E-05 rms(broyden)= 0.32661E-05
rms(prec ) = 0.34561E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0635
3.9047 2.9966 2.5219 2.5219 1.9093 1.5318 1.3518 1.0678 1.0678 1.0035
1.0035 0.9035 0.7791 0.6502 0.4597 0.4073 0.4073 0.3611 0.1027 0.1027
0.2508 0.0114 0.1496 0.0578
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30868103
-V(xc)+E(xc) XCENC = 1.39691228
PAW double counting = 5.43892548 -5.43333635
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85557172
---------------------------------------------------
free energy TOTEN = -11.76175135 eV
energy without entropy = -11.76175135
----------------------------------------- Iteration 2( 27) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.51397E-05 rms(broyden)= 0.51280E-05
rms(prec ) = 0.54245E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0217
3.9093 2.9964 2.5218 2.5218 1.9172 1.5347 1.3501 1.0685 1.0685 0.9985
0.9985 0.9034 0.7790 0.6501 0.4563 0.4025 0.4025 0.3643 0.2537 0.1001
0.1001 0.1500 0.0192 0.0192 0.0579
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30868103
-V(xc)+E(xc) XCENC = 1.39691229
PAW double counting = 5.43892580 -5.43333669
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85548793
---------------------------------------------------
free energy TOTEN = -11.76166755 eV
energy without entropy = -11.76166755
----------------------------------------- Iteration 2( 28) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.34694E-05 rms(broyden)= 0.34553E-05
rms(prec ) = 0.37206E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9832
3.9104 2.9968 2.5226 2.5226 1.9157 1.5350 1.3499 1.0687 1.0687 0.9963
0.9963 0.9034 0.7790 0.6500 0.4560 0.4040 0.4040 0.3627 0.2539 0.1033
0.1033 0.1500 0.0361 0.0580 0.0098 0.0076
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30868103
-V(xc)+E(xc) XCENC = 1.39691230
PAW double counting = 5.43892572 -5.43333660
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85563554
---------------------------------------------------
free energy TOTEN = -11.76181515 eV
energy without entropy = -11.76181515
----------------------------------------- Iteration 2( 29) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.48493E-05 rms(broyden)= 0.48337E-05
rms(prec ) = 0.50007E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9476
3.9157 2.9960 2.5195 2.5195 1.9144 1.5339 1.3490 1.0691 1.0691 0.9834
0.9834 0.9046 0.7787 0.6493 0.4401 0.3850 0.3850 0.3472 0.2537 0.1163
0.1163 0.1496 0.0334 0.0334 0.0050 0.0785 0.0565
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30868103
-V(xc)+E(xc) XCENC = 1.39691229
PAW double counting = 5.43892583 -5.43333670
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85553528
---------------------------------------------------
free energy TOTEN = -11.76171490 eV
energy without entropy = -11.76171490
----------------------------------------- Iteration 2( 30) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.40483E-05 rms(broyden)= 0.40253E-05
rms(prec ) = 0.45194E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9162
3.9044 2.9945 2.5168 2.5168 1.9189 1.5340 1.3494 1.0702 1.0702 0.9713
0.9713 0.9057 0.7787 0.6495 0.4486 0.3912 0.3912 0.3563 0.2584 0.1129
0.1129 0.0669 0.1498 0.0263 0.0263 0.0051 0.0571 0.0993
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30868105
-V(xc)+E(xc) XCENC = 1.39691232
PAW double counting = 5.43892645 -5.43333734
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85561858
---------------------------------------------------
free energy TOTEN = -11.76179819 eV
energy without entropy = -11.76179819
----------------------------------------- Iteration 2( 31) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.52081E-05 rms(broyden)= 0.52000E-05
rms(prec ) = 0.54956E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8869
3.9116 2.9953 2.5183 2.5183 1.9168 1.5325 1.3514 1.0696 1.0696 0.9756
0.9756 0.9060 0.7787 0.6494 0.4499 0.3943 0.3943 0.3614 0.2592 0.1146
0.1146 0.0847 0.1499 0.0302 0.0302 0.0734 0.0568 0.0319 0.0051
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30868106
-V(xc)+E(xc) XCENC = 1.39691230
PAW double counting = 5.43892615 -5.43333702
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85549333
---------------------------------------------------
free energy TOTEN = -11.76167296 eV
energy without entropy = -11.76167296
----------------------------------------- Iteration 2( 32) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.39528E-05 rms(broyden)= 0.39453E-05
rms(prec ) = 0.42591E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8633
3.8991 2.9984 2.5185 2.5185 1.9300 1.5415 1.3569 1.0746 1.0746 0.9730
0.9730 0.9067 0.7795 0.6512 0.4668 0.4272 0.4272 0.3202 0.2110 0.1209
0.1353 0.1353 0.1475 0.0906 0.0906 0.0570 0.0328 0.0328 0.0042 0.0051
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30868106
-V(xc)+E(xc) XCENC = 1.39691230
PAW double counting = 5.43892642 -5.43333729
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85565153
---------------------------------------------------
free energy TOTEN = -11.76183116 eV
energy without entropy = -11.76183116
----------------------------------------- Iteration 2( 33) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.54555E-05 rms(broyden)= 0.54497E-05
rms(prec ) = 0.56934E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8397
3.8493 2.9904 2.5115 2.5115 1.9368 1.5449 1.3672 1.0776 1.0776 0.9788
0.9788 0.9021 0.7787 0.6505 0.4505 0.4213 0.4213 0.3002 0.1276 0.1276
0.1580 0.1580 0.1868 0.1233 0.1233 0.1452 0.0570 0.0321 0.0321 0.0046
0.0051
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30868100
-V(xc)+E(xc) XCENC = 1.39691221
PAW double counting = 5.43892557 -5.43333645
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85544517
---------------------------------------------------
free energy TOTEN = -11.76162485 eV
energy without entropy = -11.76162485
----------------------------------------- Iteration 2( 34) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.41051E-05 rms(broyden)= 0.40926E-05
rms(prec ) = 0.43293E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8156
3.8474 2.9925 2.5056 2.5056 1.9445 1.5453 1.3612 1.0774 1.0774 0.9851
0.9851 0.9020 0.7784 0.6502 0.4542 0.4299 0.4299 0.3044 0.1610 0.1610
0.1233 0.1233 0.1252 0.1252 0.1823 0.1441 0.0475 0.0569 0.0320 0.0320
0.0046 0.0051
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30868099
-V(xc)+E(xc) XCENC = 1.39691216
PAW double counting = 5.43892235 -5.43333324
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85558039
---------------------------------------------------
free energy TOTEN = -11.76176009 eV
energy without entropy = -11.76176009
----------------------------------------- Iteration 2( 35) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.53055E-05 rms(broyden)= 0.52974E-05
rms(prec ) = 0.55144E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7971
3.8202 2.9921 2.5068 2.5068 1.9561 1.5491 1.3589 1.0816 1.0816 0.9657
0.9657 0.9034 0.7784 0.6508 0.4666 0.4437 0.4437 0.3074 0.1456 0.1489
0.1489 0.1845 0.1845 0.1745 0.1207 0.1207 0.1415 0.0569 0.0321 0.0321
0.0238 0.0046 0.0051
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30868100
-V(xc)+E(xc) XCENC = 1.39691215
PAW double counting = 5.43892238 -5.43333326
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85568327
---------------------------------------------------
free energy TOTEN = -11.76186301 eV
energy without entropy = -11.76186301
----------------------------------------- Iteration 2( 36) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.44921E-05 rms(broyden)= 0.44862E-05
rms(prec ) = 0.47906E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7767
3.8300 2.9921 2.5118 2.5118 1.9330 1.5527 1.3582 1.0844 1.0844 0.9405
0.9405 0.9030 0.7778 0.6499 0.4684 0.4357 0.4357 0.3095 0.2227 0.2227
0.1445 0.1445 0.1273 0.1273 0.1161 0.1161 0.1727 0.1412 0.0569 0.0321
0.0321 0.0234 0.0051 0.0046
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30868097
-V(xc)+E(xc) XCENC = 1.39691208
PAW double counting = 5.43892022 -5.43333109
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85574380
---------------------------------------------------
free energy TOTEN = -11.76192356 eV
energy without entropy = -11.76192356
----------------------------------------- Iteration 2( 37) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.53934E-05 rms(broyden)= 0.53862E-05
rms(prec ) = 0.56475E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7549
3.8301 2.9925 2.5124 2.5124 1.9318 1.5528 1.3578 1.0846 1.0846 0.9426
0.9426 0.9031 0.7779 0.6500 0.4684 0.4356 0.4356 0.3090 0.2200 0.2200
0.1443 0.1443 0.1281 0.1281 0.1728 0.1413 0.1164 0.1164 0.0569 0.0321
0.0321 0.0232 0.0051 0.0117 0.0046
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30868095
-V(xc)+E(xc) XCENC = 1.39691210
PAW double counting = 5.43891972 -5.43333060
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85571518
---------------------------------------------------
free energy TOTEN = -11.76189490 eV
energy without entropy = -11.76189490
----------------------------------------- Iteration 2( 38) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.41126E-05 rms(broyden)= 0.41010E-05
rms(prec ) = 0.42950E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7391
3.8191 2.9997 2.5478 2.4892 1.9245 1.5495 1.3559 1.0853 1.0853 0.9555
0.9555 0.9046 0.7785 0.6515 0.4753 0.4181 0.4181 0.3070 0.2387 0.2387
0.1485 0.1305 0.1305 0.1737 0.1273 0.1273 0.1421 0.1168 0.1168 0.0569
0.0321 0.0321 0.0230 0.0411 0.0051 0.0046
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30868094
-V(xc)+E(xc) XCENC = 1.39691210
PAW double counting = 5.43892025 -5.43333112
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85583526
---------------------------------------------------
free energy TOTEN = -11.76201498 eV
energy without entropy = -11.76201498
----------------------------------------- Iteration 2( 39) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.55131E-05 rms(broyden)= 0.55067E-05
rms(prec ) = 0.57232E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7211
3.8357 3.0009 2.5471 2.4859 1.9275 1.5474 1.3547 1.0853 1.0853 0.9569
0.9569 0.9051 0.7786 0.6516 0.4740 0.4124 0.4124 0.3061 0.2368 0.2368
0.1548 0.1338 0.1338 0.1266 0.1266 0.1748 0.1178 0.1178 0.1424 0.0569
0.0508 0.0508 0.0321 0.0321 0.0231 0.0051 0.0046
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30868092
-V(xc)+E(xc) XCENC = 1.39691201
PAW double counting = 5.43892033 -5.43333121
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85574513
---------------------------------------------------
free energy TOTEN = -11.76192492 eV
energy without entropy = -11.76192492
----------------------------------------- Iteration 2( 40) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.43953E-05 rms(broyden)= 0.43900E-05
rms(prec ) = 0.46733E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7059
3.8563 2.9999 2.5193 2.5193 1.9040 1.5399 1.3553 1.0841 1.0841 0.9746
0.9746 0.9044 0.7780 0.6507 0.4649 0.4268 0.4268 0.2991 0.2244 0.2244
0.1388 0.1388 0.1303 0.1303 0.1796 0.1099 0.1099 0.1173 0.1173 0.1448
0.0709 0.0709 0.0569 0.0231 0.0321 0.0321 0.0051 0.0046
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30868094
-V(xc)+E(xc) XCENC = 1.39691210
PAW double counting = 5.43892368 -5.43333455
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85590144
---------------------------------------------------
free energy TOTEN = -11.76208116 eV
energy without entropy = -11.76208116
----------------------------------------- Iteration 2( 41) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.57212E-05 rms(broyden)= 0.57174E-05
rms(prec ) = 0.59846E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6896
3.8743 3.0022 2.5207 2.5207 1.9043 1.5392 1.3573 1.0834 1.0834 0.9689
0.9689 0.9047 0.7780 0.6507 0.4611 0.4237 0.4237 0.2927 0.2333 0.2333
0.1863 0.1355 0.1355 0.1309 0.1309 0.1480 0.1152 0.1152 0.1045 0.1045
0.0876 0.0796 0.0569 0.0422 0.0321 0.0321 0.0231 0.0051 0.0046
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30868094
-V(xc)+E(xc) XCENC = 1.39691214
PAW double counting = 5.43892512 -5.43333601
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85556364
---------------------------------------------------
free energy TOTEN = -11.76174333 eV
energy without entropy = -11.76174333
----------------------------------------- Iteration 2( 42) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.45996E-05 rms(broyden)= 0.45892E-05
rms(prec ) = 0.48510E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6733
3.8739 3.0022 2.5189 2.5189 1.9112 1.5404 1.3570 1.0833 1.0833 0.9700
0.9700 0.9047 0.7781 0.6508 0.4633 0.4220 0.4220 0.2964 0.2324 0.2324
0.1820 0.1403 0.1403 0.1309 0.1309 0.1456 0.1171 0.1171 0.1086 0.1086
0.0788 0.0788 0.0569 0.0310 0.0321 0.0321 0.0377 0.0231 0.0051 0.0046
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30868095
-V(xc)+E(xc) XCENC = 1.39691217
PAW double counting = 5.43892637 -5.43333724
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85579041
---------------------------------------------------
free energy TOTEN = -11.76197007 eV
energy without entropy = -11.76197007
----------------------------------------- Iteration 2( 43) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.56841E-05 rms(broyden)= 0.56800E-05
rms(prec ) = 0.60097E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6571
3.8742 3.0024 2.5190 2.5190 1.9110 1.5405 1.3568 1.0833 1.0833 0.9696
0.9696 0.9047 0.7780 0.6508 0.4632 0.4220 0.4220 0.2964 0.2327 0.2327
0.1821 0.1402 0.1402 0.1310 0.1310 0.1457 0.1170 0.1170 0.1085 0.1085
0.0793 0.0793 0.0569 0.0339 0.0321 0.0321 0.0370 0.0231 0.0051 0.0049
0.0046
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30868095
-V(xc)+E(xc) XCENC = 1.39691216
PAW double counting = 5.43892653 -5.43333741
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85554996
---------------------------------------------------
free energy TOTEN = -11.76172963 eV
energy without entropy = -11.76172963
----------------------------------------- Iteration 2( 44) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.41554E-05 rms(broyden)= 0.41487E-05
rms(prec ) = 0.44775E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6450
3.8589 3.0043 2.5194 2.5109 1.9066 1.5459 1.3586 1.0844 1.0844 0.9419
0.9419 0.9030 0.7776 0.6502 0.4614 0.4130 0.4130 0.2999 0.2687 0.2687
0.1769 0.1429 0.1429 0.1302 0.1302 0.1426 0.1153 0.1153 0.1213 0.1213
0.0963 0.0963 0.0605 0.0518 0.0570 0.0560 0.0321 0.0321 0.0231 0.0225
0.0051 0.0046
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30868096
-V(xc)+E(xc) XCENC = 1.39691217
PAW double counting = 5.43892639 -5.43333727
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85585863
---------------------------------------------------
free energy TOTEN = -11.76203831 eV
energy without entropy = -11.76203831
----------------------------------------- Iteration 2( 45) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.50691E-05 rms(broyden)= 0.50598E-05
rms(prec ) = 0.53416E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6309
3.8521 3.0063 2.5336 2.4934 1.9113 1.5446 1.3585 1.0838 1.0838 0.9602
0.9602 0.9019 0.7775 0.6502 0.4611 0.4001 0.4001 0.2979 0.2731 0.2731
0.1772 0.1393 0.1393 0.1301 0.1301 0.1428 0.1214 0.1214 0.1143 0.1143
0.0967 0.0967 0.0705 0.0570 0.0564 0.0450 0.0321 0.0321 0.0231 0.0277
0.0277 0.0051 0.0046
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30868095
-V(xc)+E(xc) XCENC = 1.39691214
PAW double counting = 5.43892615 -5.43333704
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85528871
---------------------------------------------------
free energy TOTEN = -11.76146841 eV
energy without entropy = -11.76146841
----------------------------------------- Iteration 2( 46) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.44694E-05 rms(broyden)= 0.44499E-05
rms(prec ) = 0.48668E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6189
3.8639 3.0081 2.5177 2.5177 1.9008 1.5404 1.3587 1.0819 1.0819 0.9695
0.9695 0.9016 0.7774 0.6500 0.4606 0.4166 0.4166 0.3001 0.2594 0.2594
0.1753 0.1306 0.1306 0.1233 0.1233 0.1418 0.1177 0.1177 0.1247 0.1247
0.1036 0.1036 0.0780 0.0780 0.0587 0.0569 0.0403 0.0321 0.0321 0.0280
0.0280 0.0231 0.0046 0.0051
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30868095
-V(xc)+E(xc) XCENC = 1.39691214
PAW double counting = 5.43892657 -5.43333745
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85595323
---------------------------------------------------
free energy TOTEN = -11.76213293 eV
energy without entropy = -11.76213293
----------------------------------------- Iteration 2( 47) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.48733E-05 rms(broyden)= 0.48657E-05
rms(prec ) = 0.51297E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5387
3.8834 2.9863 2.4688 2.0553 1.8041 1.5297 0.9948 0.9948 0.6823 0.4774
0.4774 0.3553 0.3553 0.1966 0.1966 0.1950 0.1415 0.1415 0.1197 0.1197
0.1391 0.1391 0.1192 0.1162 0.1162 0.1128 0.1128 0.0979 0.0979 0.0572
0.0572 0.0418 0.0325 0.0325 0.0280 0.0280 0.0221 0.0116 0.0051 0.0047
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30868095
-V(xc)+E(xc) XCENC = 1.39691214
PAW double counting = 5.43892717 -5.43333805
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85553073
---------------------------------------------------
free energy TOTEN = -11.76171042 eV
energy without entropy = -11.76171042
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 2 : 0.000 24.510 0.008
dielectric tensor component 2 : 0.000 9.732 0.003
--------------------------------------------------------------------------------------------------------
PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (e Angst)
-----------------------------------------------------------------------------
0.29431 0.02004 0.05089 ( 0.00044 -0.00117 -0.00187)
0.02003 -0.42003 0.06657 ( -0.00117 0.13666 0.01714)
0.05088 0.06657 0.22573 ( -0.00187 0.01714 0.00440)
PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (C/m^2)
-----------------------------------------------------------------------------
0.00928 0.00063 0.00161
0.00063 -0.01325 0.00210
0.00160 0.00210 0.00712
POSITION DIRECTION 2 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.51317 5.36919 5.56779 0.08765 -2.13764 0.01360 ( 0.82156 6.00000)
2.07020 4.67217 2.03869 0.09283 -2.13851 -0.01551 ( 0.82153 6.00000)
5.65357 0.34851 1.49040 -0.08309 -2.11119 -0.01749 ( 0.82161 6.00000)
5.09654 9.69285 5.01949 -0.08277 -2.16620 0.00443 ( 0.82149 6.00000)
5.65357 4.67217 1.49040 0.05822 -2.13484 -0.01704 ( 0.82154 6.00000)
5.09654 5.36919 5.01949 0.05688 -2.13329 0.01229 ( 0.82157 6.00000)
1.51317 9.69285 5.56779 -0.06720 -2.16752 0.01345 ( 0.82147 6.00000)
2.07020 0.34851 2.03869 -0.06113 -2.11212 -0.00609 ( 0.82160 6.00000)
7.11856 2.51034 3.98833 0.02760 -6.48036 -0.09584 ( 0.82302 6.00000)
3.63155 7.53102 0.45924 -0.00489 -6.44541 -0.00837 ( 0.82229 6.00000)
0.04818 7.53102 3.06986 -0.02878 -6.36616 0.09295 ( 0.82182 6.00000)
3.53519 2.51034 6.59895 0.00442 -6.46045 0.00765 ( 0.82228 6.00000)
0.00000 0.06000 3.52909 -0.06394 7.99816 0.82671 ( -0.29133 12.00000)
3.58337 0.00000 0.00000 -0.06279 8.05585 -0.82152 ( -0.29207 12.00000)
0.00000 5.02068 3.52909 0.06196 7.99998 -0.81916 ( -0.29213 12.00000)
3.58337 5.02068 0.00000 0.06364 8.04589 0.83139 ( -0.29209 12.00000)
0.35256 2.51034 0.08055 0.00248 2.70859 0.02680 ( 1.67359 10.00000)
3.23081 7.53102 3.60964 0.02215 2.69463 0.01843 ( 1.67349 10.00000)
6.81418 7.53102 6.97764 -0.00417 2.69405 -0.02822 ( 1.67367 10.00000)
3.93593 2.51034 3.44855 -0.01927 2.70817 -0.01855 ( 1.67378 10.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): -0.00022 0.05164 -0.00009
--------------------------------------------------------------------------------------------------------
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 = -11.41622718
---------------------------------------------------
free energy TOTEN = -11.41622718 eV
energy without entropy = -11.41622718
----------------------------------------- Iteration 3( 2) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.60408E+00 rms(broyden)= 0.60378E+00
rms(prec ) = 0.81347E+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 = -12.98291208
---------------------------------------------------
free energy TOTEN = -12.98291208 eV
energy without entropy = -12.98291208
----------------------------------------- Iteration 3( 3) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.29964E+00 rms(broyden)= 0.29960E+00
rms(prec ) = 0.37887E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6803
1.6803
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.36386202
-V(xc)+E(xc) XCENC = 0.24825526
PAW double counting = 1.43689816 -1.43800002
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.89765760
---------------------------------------------------
free energy TOTEN = -12.01436622 eV
energy without entropy = -12.01436622
----------------------------------------- Iteration 3( 4) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.11111E+00 rms(broyden)= 0.11107E+00
rms(prec ) = 0.13090E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7308
1.3682 2.0935
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.03617158
-V(xc)+E(xc) XCENC = 0.84849220
PAW double counting = 4.75438686 -4.75275652
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.48778314
---------------------------------------------------
free energy TOTEN = -11.67383219 eV
energy without entropy = -11.67383219
----------------------------------------- Iteration 3( 5) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.39482E-01 rms(broyden)= 0.39455E-01
rms(prec ) = 0.46634E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6312
1.2125 1.5690 2.1120
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.21226655
-V(xc)+E(xc) XCENC = 1.16635521
PAW double counting = 5.98073430 -5.97632190
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.54330497
---------------------------------------------------
free energy TOTEN = -11.58480391 eV
energy without entropy = -11.58480391
----------------------------------------- Iteration 3( 6) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.16995E-01 rms(broyden)= 0.16965E-01
rms(prec ) = 0.19011E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7013
1.1763 1.1763 2.2264 2.2264
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.28190259
-V(xc)+E(xc) XCENC = 1.30050620
PAW double counting = 5.90278069 -5.89752204
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.56137553
---------------------------------------------------
free energy TOTEN = -11.53751326 eV
energy without entropy = -11.53751326
----------------------------------------- Iteration 3( 7) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.72190E-02 rms(broyden)= 0.72006E-02
rms(prec ) = 0.81220E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6789
2.6322 2.3469 1.4369 1.1328 0.8458
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30402898
-V(xc)+E(xc) XCENC = 1.35183498
PAW double counting = 5.62425240 -5.61881809
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.58378380
---------------------------------------------------
free energy TOTEN = -11.53054350 eV
energy without entropy = -11.53054350
----------------------------------------- Iteration 3( 8) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.19947E-02 rms(broyden)= 0.19795E-02
rms(prec ) = 0.22642E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6690
2.9949 2.3282 1.6281 1.1760 1.1332 0.7539
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31535393
-V(xc)+E(xc) XCENC = 1.37128019
PAW double counting = 5.46866688 -5.46325770
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.58147417
---------------------------------------------------
free energy TOTEN = -11.52013872 eV
energy without entropy = -11.52013872
----------------------------------------- Iteration 3( 9) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.60884E-03 rms(broyden)= 0.59932E-03
rms(prec ) = 0.69667E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6136
3.0717 2.2975 1.8118 1.3124 1.1740 0.9262 0.7016
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31951938
-V(xc)+E(xc) XCENC = 1.37778535
PAW double counting = 5.42226938 -5.41688585
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.58294930
---------------------------------------------------
free energy TOTEN = -11.51929979 eV
energy without entropy = -11.51929979
----------------------------------------- Iteration 3( 10) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.39466E-03 rms(broyden)= 0.39219E-03
rms(prec ) = 0.41891E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6211
3.0855 2.2550 2.2550 1.3780 1.2769 1.0164 1.0164 0.6860
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31964042
-V(xc)+E(xc) XCENC = 1.37831748
PAW double counting = 5.42223728 -5.41685805
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.58286120
---------------------------------------------------
free energy TOTEN = -11.51880492 eV
energy without entropy = -11.51880492
----------------------------------------- Iteration 3( 11) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.17526E-03 rms(broyden)= 0.17447E-03
rms(prec ) = 0.20328E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6702
3.3138 2.7023 2.4356 1.6517 1.3793 1.0576 1.0250 0.8089 0.6575
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31956947
-V(xc)+E(xc) XCENC = 1.37832629
PAW double counting = 5.42976673 -5.42438917
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.58306682
---------------------------------------------------
free energy TOTEN = -11.51893244 eV
energy without entropy = -11.51893244
----------------------------------------- Iteration 3( 12) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.32565E-04 rms(broyden)= 0.31731E-04
rms(prec ) = 0.37998E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5901
3.1330 2.5733 2.5733 1.6618 1.3737 1.1439 0.9899 0.9899 0.8057 0.6567
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31940758
-V(xc)+E(xc) XCENC = 1.37827711
PAW double counting = 5.43125098 -5.42587632
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.58313687
---------------------------------------------------
free energy TOTEN = -11.51889268 eV
energy without entropy = -11.51889268
----------------------------------------- Iteration 3( 13) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.30753E-04 rms(broyden)= 0.30598E-04
rms(prec ) = 0.34014E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5650
3.2580 2.6689 2.4935 1.7843 1.4761 1.1808 1.1127 1.0396 0.8729 0.7080
0.6201
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31938724
-V(xc)+E(xc) XCENC = 1.37821939
PAW double counting = 5.43174579 -5.42637067
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.58314516
---------------------------------------------------
free energy TOTEN = -11.51893789 eV
energy without entropy = -11.51893789
----------------------------------------- Iteration 3( 14) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.13153E-04 rms(broyden)= 0.13069E-04
rms(prec ) = 0.13788E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5751
3.5694 2.7919 2.4828 1.9969 1.5370 1.2139 1.2139 1.0526 0.9721 0.8438
0.6695 0.5569
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31938167
-V(xc)+E(xc) XCENC = 1.37822788
PAW double counting = 5.43175484 -5.42638003
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.58314530
---------------------------------------------------
free energy TOTEN = -11.51892427 eV
energy without entropy = -11.51892427
----------------------------------------- Iteration 3( 15) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.84346E-05 rms(broyden)= 0.84022E-05
rms(prec ) = 0.94985E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5775
3.5788 2.9361 2.5077 2.2912 1.7452 1.3853 1.1956 1.0223 1.0223 0.9066
0.7728 0.6557 0.4877
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31938221
-V(xc)+E(xc) XCENC = 1.37823561
PAW double counting = 5.43199442 -5.42661982
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.58316494
---------------------------------------------------
free energy TOTEN = -11.51893694 eV
energy without entropy = -11.51893694
----------------------------------------- Iteration 3( 16) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.32750E-05 rms(broyden)= 0.32570E-05
rms(prec ) = 0.34942E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5310
3.3963 2.9341 2.4477 2.4477 1.7806 1.4706 1.2671 1.0842 0.9974 0.9974
0.8346 0.6926 0.6335 0.4496
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31938037
-V(xc)+E(xc) XCENC = 1.37822489
PAW double counting = 5.43198168 -5.42660732
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.58314840
---------------------------------------------------
free energy TOTEN = -11.51892952 eV
energy without entropy = -11.51892952
----------------------------------------- Iteration 3( 17) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.35363E-05 rms(broyden)= 0.35312E-05
rms(prec ) = 0.39433E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4867
3.4659 2.9773 2.6111 2.3589 1.7875 1.5381 1.3042 1.1270 1.0015 1.0015
0.8273 0.6581 0.6581 0.5966 0.3875
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31937869
-V(xc)+E(xc) XCENC = 1.37822293
PAW double counting = 5.43193927 -5.42656495
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.58315781
---------------------------------------------------
free energy TOTEN = -11.51893925 eV
energy without entropy = -11.51893925
----------------------------------------- Iteration 3( 18) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.23729E-05 rms(broyden)= 0.23687E-05
rms(prec ) = 0.25005E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4411
3.5538 2.9947 2.6463 2.3448 1.8297 1.6078 1.3258 1.1417 1.0060 1.0060
0.8073 0.6499 0.7233 0.7233 0.4538 0.2430
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31937855
-V(xc)+E(xc) XCENC = 1.37822355
PAW double counting = 5.43195573 -5.42658143
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.58315141
---------------------------------------------------
free energy TOTEN = -11.51893211 eV
energy without entropy = -11.51893211
----------------------------------------- Iteration 3( 19) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.24304E-05 rms(broyden)= 0.24282E-05
rms(prec ) = 0.26358E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3922
3.5371 3.0038 2.6474 2.3475 1.9112 1.6284 1.3259 1.1529 1.0107 1.0107
0.8356 0.6863 0.6400 0.6281 0.6281 0.4711 0.2022
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31937846
-V(xc)+E(xc) XCENC = 1.37822402
PAW double counting = 5.43196420 -5.42658991
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.58315738
---------------------------------------------------
free energy TOTEN = -11.51893754 eV
energy without entropy = -11.51893754
----------------------------------------- Iteration 3( 20) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.20323E-05 rms(broyden)= 0.20303E-05
rms(prec ) = 0.21020E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3509
3.5860 3.0139 2.6572 2.3472 1.9232 1.6341 1.3307 1.1488 1.0123 1.0123
0.8330 0.7364 0.7364 0.6811 0.6413 0.5066 0.3545 0.1615
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31937837
-V(xc)+E(xc) XCENC = 1.37822400
PAW double counting = 5.43196227 -5.42658798
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.58315471
---------------------------------------------------
free energy TOTEN = -11.51893479 eV
energy without entropy = -11.51893479
----------------------------------------- Iteration 3( 21) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.21136E-05 rms(broyden)= 0.21110E-05
rms(prec ) = 0.22639E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3121
3.6008 3.0261 2.6424 2.3481 1.9122 1.6035 1.2983 1.1689 1.0124 1.0124
0.9146 0.9146 0.8354 0.6820 0.6259 0.4682 0.3569 0.3569 0.1511
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31937835
-V(xc)+E(xc) XCENC = 1.37822416
PAW double counting = 5.43196521 -5.42659093
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.58315509
---------------------------------------------------
free energy TOTEN = -11.51893500 eV
energy without entropy = -11.51893500
----------------------------------------- Iteration 3( 22) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.21285E-05 rms(broyden)= 0.21266E-05
rms(prec ) = 0.21760E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2616
3.5929 3.0319 2.6560 2.3489 1.9006 1.5809 1.2998 0.9899 0.9899 1.1481
1.0093 1.0093 0.8354 0.6832 0.6300 0.4700 0.3765 0.3765 0.1881 0.1146
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31937835
-V(xc)+E(xc) XCENC = 1.37822422
PAW double counting = 5.43196698 -5.42659269
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.58315838
---------------------------------------------------
free energy TOTEN = -11.51893822 eV
energy without entropy = -11.51893822
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 3 : 0.001 0.008 24.074
dielectric tensor component 3 : 0.000 0.003 9.576
--------------------------------------------------------------------------------------------------------
PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (e Angst)
-----------------------------------------------------------------------------
0.05170 -0.00896 0.00049 ( -0.02383 -0.00167 0.00063)
-0.00895 -0.21791 0.12520 ( -0.00167 0.00968 -0.01423)
0.00051 0.12521 0.10492 ( 0.00063 -0.01423 -0.02096)
PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (C/m^2)
-----------------------------------------------------------------------------
0.00163 -0.00028 0.00002
-0.00028 -0.00687 0.00395
0.00002 0.00395 0.00331
POSITION DIRECTION 3 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.51317 5.36919 5.56779 -2.06406 0.03199 -4.15259 ( 0.82156 6.00000)
2.07020 4.67217 2.03869 2.06044 -0.03300 -4.15505 ( 0.82153 6.00000)
5.65357 0.34851 1.49040 -2.07674 -0.10928 -4.15987 ( 0.82161 6.00000)
5.09654 9.69285 5.01949 2.03496 0.09656 -4.14610 ( 0.82149 6.00000)
5.65357 4.67217 1.49040 -2.05999 0.07080 -4.14786 ( 0.82154 6.00000)
5.09654 5.36919 5.01949 2.06305 -0.07116 -4.14611 ( 0.82157 6.00000)
1.51317 9.69285 5.56779 -2.04260 0.00110 -4.13108 ( 0.82147 6.00000)
2.07020 0.34851 2.03869 2.08166 0.00301 -4.14933 ( 0.82160 6.00000)
7.11856 2.51034 3.98833 0.02230 -0.02742 -2.15883 ( 0.82302 6.00000)
3.63155 7.53102 0.45924 -0.02057 -0.00124 -2.20396 ( 0.82229 6.00000)
0.04818 7.53102 3.06986 0.01654 0.01888 -2.25271 ( 0.82182 6.00000)
3.53519 2.51034 6.59895 -0.01813 0.00173 -2.21336 ( 0.82228 6.00000)
0.00000 0.06000 3.52909 -0.84652 -1.10456 7.77151 ( -0.29133 12.00000)
3.58337 0.00000 0.00000 0.84866 1.11859 7.78476 ( -0.29207 12.00000)
0.00000 5.02068 3.52909 -0.84931 1.12192 7.78992 ( -0.29213 12.00000)
3.58337 5.02068 0.00000 0.84953 -1.11861 7.79145 ( -0.29209 12.00000)
0.35256 2.51034 0.08055 -0.22771 -0.00342 2.70707 ( 1.67359 10.00000)
3.23081 7.53102 3.60964 0.22701 0.00870 2.72396 ( 1.67349 10.00000)
6.81418 7.53102 6.97764 -0.22025 0.00357 2.74865 ( 1.67367 10.00000)
3.93593 2.51034 3.44855 0.22157 -0.00830 2.73600 ( 1.67378 10.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): -0.00018 -0.00015 0.03650
--------------------------------------------------------------------------------------------------------
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)
------------------------------------------------------
9.967943 0.000107 0.000392
0.000089 9.731703 0.002754
0.000428 0.002759 9.576295
------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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)
------------------------------------------------------
9.967943 0.000107 0.000392
0.000089 9.731703 0.002754
0.000428 0.002759 9.576295
------------------------------------------------------
PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (e Angst)
XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------
x -0.02041 0.01238 -0.01422 0.15914 0.00692 0.20604
y 0.29431 -0.42003 0.22573 0.02003 0.06657 0.05089
z 0.05170 -0.21791 0.10492 -0.00895 0.12521 0.00049
PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (C/m^2)
XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------
x -0.00064 0.00039 -0.00045 0.00502 0.00022 0.00650
y 0.00928 -0.01325 0.00712 0.00063 0.00210 0.00161
z 0.00163 -0.00687 0.00331 -0.00028 0.00395 0.00002
BORN EFFECTIVE CHARGES (including local field effects) (in |e|, cummulative output)
---------------------------------------------------------------------------------
ion 1
1 -4.38607 0.03227 -2.12211
2 0.08766 -2.14023 0.01361
3 -2.06405 0.03199 -4.15441
ion 2
1 -4.38833 0.03117 2.13604
2 0.09285 -2.14109 -0.01551
3 2.06045 -0.03299 -4.15687
ion 3
1 -4.39021 -0.10071 -2.14344
2 -0.08308 -2.11377 -0.01749
3 -2.07673 -0.10927 -4.16170
ion 4
1 -4.36621 -0.10227 2.11694
2 -0.08276 -2.16878 0.00444
3 2.03497 0.09657 -4.14792
ion 5
1 -4.39506 0.06584 -2.13461
2 0.05823 -2.13742 -0.01704
3 -2.05998 0.07080 -4.14969
ion 6
1 -4.39173 0.06629 2.12100
2 0.05689 -2.13587 0.01229
3 2.06305 -0.07115 -4.14794
ion 7
1 -4.38759 -0.00298 -2.10810
2 -0.06719 -2.17010 0.01345
3 -2.04259 0.00111 -4.13290
ion 8
1 -4.40483 0.00953 2.13494
2 -0.06112 -2.11470 -0.00608
3 2.08167 0.00301 -4.15115
ion 9
1 -1.90487 0.00843 -0.19934
2 0.02761 -6.48294 -0.09583
3 0.02230 -0.02741 -2.16065
ion 10
1 -1.94555 0.00307 0.20190
2 -0.00488 -6.44799 -0.00837
3 -0.02057 -0.00123 -2.20579
ion 11
1 -1.99522 -0.00835 -0.20637
2 -0.02877 -6.36874 0.09296
3 0.01655 0.01889 -2.25453
ion 12
1 -1.95938 -0.00299 0.20279
2 0.00443 -6.46303 0.00766
3 -0.01812 0.00173 -2.21518
ion 13
1 8.01516 -0.03636 0.66414
2 -0.06393 7.99558 0.82671
3 -0.84651 -1.10455 7.76969
ion 14
1 8.03035 -0.03703 -0.66392
2 -0.06278 8.05327 -0.82151
3 0.84867 1.11860 7.78294
ion 15
1 8.03493 0.03681 0.66574
2 0.06197 7.99740 -0.81915
3 -0.84930 1.12193 7.78810
ion 16
1 8.03485 0.03724 -0.66528
2 0.06365 8.04331 0.83139
3 0.84954 -1.11861 7.78963
ion 17
1 2.70866 -0.00225 -0.21127
2 0.00249 2.70601 0.02680
3 -0.22770 -0.00341 2.70525
ion 18
1 2.71793 -0.00592 0.20541
2 0.02216 2.69204 0.01844
3 0.22702 0.00870 2.72214
ion 19
1 2.69408 0.00185 -0.20003
2 -0.00416 2.69147 -0.02822
3 -0.22025 0.00357 2.74683
ion 20
1 2.67909 0.00636 0.20557
2 -0.01926 2.70559 -0.01854
3 0.22158 -0.00829 2.73417
--------------------------------------------------------------------------------------------------------
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 2.112 0.011 3.276
4 1.154 2.110 0.011 3.274
5 1.154 2.111 0.011 3.275
6 1.154 2.111 0.011 3.275
7 1.154 2.110 0.011 3.274
8 1.154 2.112 0.011 3.276
9 1.155 2.123 0.012 3.290
10 1.155 2.115 0.011 3.281
11 1.155 2.108 0.010 3.273
12 1.155 2.116 0.011 3.281
13 2.095 5.990 1.444 9.529
14 2.095 5.990 1.441 9.525
15 2.095 5.990 1.441 9.526
16 2.095 5.990 1.441 9.526
17 2.018 5.843 0.479 8.340
18 2.018 5.842 0.478 8.338
19 2.018 5.842 0.478 8.338
20 2.018 5.843 0.480 8.341
--------------------------------------------------
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): 585.853
User time (sec): 581.466
System time (sec): 4.387
Elapsed time (sec): 599.180
Maximum memory used (kb): 202296.
Average memory used (kb): N/A
Minor page faults: 34018
Major page faults: 63
Voluntary context switches: 192705