vasp.6.3.1 04May22 (build Jun 24 2022 14:24:36) complex
MD_VERSION_INFO: Compiled 2022-06-24T12:52:24-UTC in mrdevlin:/home/medea/data/
build/vasp6.3.1/17134/x86_64/src/src/build/std from svn 17134
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2022.11.25 23:29:29
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 0.797- 16 2.54 15 2.61 19 3.16 18 3.42 17 3.44
2 0.289 0.465 0.289- 16 2.56 15 2.57 20 3.18 17 3.38 18 3.46
3 0.789 0.035 0.211- 13 2.56 14 2.57 17 3.18 20 3.38 19 3.46
4 0.711 0.965 0.711- 14 2.56 13 2.57 18 3.18 19 3.38 20 3.46
5 0.789 0.465 0.211- 15 2.56 16 2.57 17 3.18 20 3.38 19 3.46
6 0.711 0.535 0.711- 16 2.56 15 2.57 18 3.18 19 3.38 20 3.46
7 0.211 0.965 0.789- 13 2.56 14 2.57 19 3.18 18 3.38 17 3.46
8 0.289 0.035 0.289- 14 2.56 13 2.57 20 3.18 17 3.38 18 3.46
9 0.993 0.250 0.565- 13 2.55 15 2.55 17 3.18 20 3.23
10 0.507 0.750 0.065- 14 2.55 16 2.55 18 3.18 19 3.23
11 0.007 0.750 0.435- 13 2.55 15 2.55 19 3.18 18 3.23
12 0.493 0.250 0.935- 14 2.55 16 2.55 20 3.18 17 3.23
13 0.000 0.000 0.500- 9 2.55 11 2.55 3 2.56 7 2.56 4 2.57 8 2.57 18 4.09 20 4.09
14 0.500 0.000 0.000- 10 2.55 12 2.55 4 2.56 8 2.56 7 2.57 3 2.57 17 4.09 19 4.09
15 0.000 0.500 0.500- 9 2.55 11 2.55 5 2.56 2 2.57 6 2.57 1 2.61 18 4.09 20 4.09
16 0.500 0.500 0.000- 1 2.54 10 2.55 12 2.55 2 2.56 6 2.56 5 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 1 3.44 7 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 7 3.38 1 3.42 2 3.46 8 3.46
13 4.09 15 4.09
19 0.951 0.750 0.989- 1 3.16 11 3.18 7 3.18 10 3.23 6 3.38 4 3.38 3 3.46 5 3.46
14 4.09 16 4.09
20 0.549 0.250 0.489- 12 3.18 8 3.18 2 3.18 9 3.23 5 3.38 3 3.38 6 3.46 4 3.46
13 4.09 15 4.09
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.0581858600
B/A-ratio = 1.0153800314
C/A-ratio = 1.4226542824
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, 7.0581858600)
A2 = ( 7.1667409800, 0.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 10.0413583400, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 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 0.797342000
0.288862500 0.465292650 0.288841000
0.788862500 0.034707350 0.211159000
0.711137500 0.965292650 0.711159000
0.788862500 0.465292650 0.211159000
0.711137500 0.534707350 0.711159000
0.211137500 0.965292650 0.788841000
0.288862500 0.034707350 0.288841000
0.993276940 0.250000000 0.565064560
0.506723060 0.750000000 0.065064560
0.006723060 0.750000000 0.434935440
0.493276940 0.250000000 0.934935440
0.000000000 0.000000000 0.500000000
0.500000000 0.000000000 0.000000000
0.000000000 0.500000000 0.500000000
0.500000000 0.500000000 0.000000000
0.049194470 0.250000000 0.011411640
0.450805530 0.750000000 0.511411640
0.950805530 0.750000000 0.988588360
0.549194470 0.250000000 0.488588360
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 4 3 4
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.034883359 0.000000000 0.000000000 0.250000000 0.000000000 0.000000000
0.000000000 0.033196040 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.035419866 0.000000000 0.000000000 0.250000000
Length of vectors
0.034883359 0.033196040 0.035419866
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 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 0.79734200
0.28886250 0.46529265 0.28884100
0.78886250 0.03470735 0.21115900
0.71113750 0.96529265 0.71115900
0.78886250 0.46529265 0.21115900
0.71113750 0.53470735 0.71115900
0.21113750 0.96529265 0.78884100
0.28886250 0.03470735 0.28884100
0.99327694 0.25000000 0.56506456
0.50672306 0.75000000 0.06506456
0.00672306 0.75000000 0.43493544
0.49327694 0.25000000 0.93493544
0.00000000 0.00000000 0.50000000
0.50000000 0.00000000 0.00000000
0.00000000 0.50000000 0.50000000
0.50000000 0.50000000 0.00000000
0.04919447 0.25000000 0.01141164
0.45080553 0.75000000 0.51141164
0.95080553 0.75000000 0.98858836
0.54919447 0.25000000 0.48858836
position of ions in cartesian coordinates (Angst):
1.51316777 5.36918811 5.62778803
2.07020272 4.67217023 2.03869346
5.65357321 0.34850894 1.49039947
5.09653826 9.69284940 5.01949240
5.65357321 4.67217023 1.49039947
5.09653826 5.36918811 5.01949240
1.51316777 9.69284940 5.56778639
2.07020272 0.34850894 2.03869346
7.11855855 2.51033959 3.98833069
3.63155292 7.53101875 0.45923776
0.04818243 7.53101875 3.06985517
3.53518806 2.51033959 6.59894810
0.00000000 0.00000000 3.52909293
3.58337049 0.00000000 0.00000000
0.00000000 5.02067917 3.52909293
3.58337049 5.02067917 0.00000000
0.35256402 2.51033959 0.08054548
3.23080647 7.53101875 3.60963841
6.81417696 7.53101875 6.97764038
3.93593451 2.51033959 3.44854745
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 4831
k-point 2 : 0.2500 0.0000 0.0000 plane waves: 4797
k-point 3 : 0.5000 0.0000 0.0000 plane waves: 4778
k-point 4 : 0.0000 0.3333 0.0000 plane waves: 4806
k-point 5 : 0.2500 0.3333 0.0000 plane waves: 4800
k-point 6 : 0.2500-0.3333 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) : 0.6036298E+03 (-0.5419516E+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 = -9041.46305767
-Hartree energ DENC = -2175.93320575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.35063461
PAW double counting = 8695.42488641 -8570.76087583
entropy T*S EENTRO = -0.00889396
eigenvalues EBANDS = -576.83831770
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 603.62979187 eV
energy without entropy = 603.63868583 energy(sigma->0) = 603.63423885
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9536
total energy-change (2. order) :-0.7024993E+03 (-0.6920335E+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 = -9041.46305767
-Hartree energ DENC = -2175.93320575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.35063461
PAW double counting = 8695.42488641 -8570.76087583
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1279.34647789
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.86947437 eV
energy without entropy = -98.86947437 energy(sigma->0) = -98.86947437
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12992
total energy-change (2. order) :-0.4039288E+02 (-0.4032822E+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 = -9041.46305767
-Hartree energ DENC = -2175.93320575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.35063461
PAW double counting = 8695.42488641 -8570.76087583
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1319.73936029
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.26235676 eV
energy without entropy = -139.26235676 energy(sigma->0) = -139.26235676
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9152
total energy-change (2. order) :-0.3686906E+00 (-0.3686526E+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 = -9041.46305767
-Hartree energ DENC = -2175.93320575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.35063461
PAW double counting = 8695.42488641 -8570.76087583
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1320.10805088
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.63104736 eV
energy without entropy = -139.63104736 energy(sigma->0) = -139.63104736
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11200
total energy-change (2. order) :-0.6453797E-02 (-0.6453716E-02)
number of electron 160.0000174 magnetization
augmentation part -16.1307840 magnetization
Broyden mixing:
rms(total) = 0.31118E+01 rms(broyden)= 0.31115E+01
rms(prec ) = 0.36124E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9041.46305767
-Hartree energ DENC = -2175.93320575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.35063461
PAW double counting = 8695.42488641 -8570.76087583
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1320.11450468
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.63750115 eV
energy without entropy = -139.63750115 energy(sigma->0) = -139.63750115
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8128
total energy-change (2. order) : 0.1192286E+02 (-0.3275341E+01)
number of electron 160.0000163 magnetization
augmentation part -15.2634776 magnetization
Broyden mixing:
rms(total) = 0.15955E+01 rms(broyden)= 0.15953E+01
rms(prec ) = 0.16417E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4355
1.4355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9041.46305767
-Hartree energ DENC = -2113.44211535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 447.02447170
PAW double counting = 10936.39939905 -10827.13389276
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1355.95806600
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.71463929 eV
energy without entropy = -127.71463929 energy(sigma->0) = -127.71463929
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11392
total energy-change (2. order) :-0.3505164E-01 (-0.2657575E+00)
number of electron 160.0000158 magnetization
augmentation part -15.3013020 magnetization
Broyden mixing:
rms(total) = 0.87452E+00 rms(broyden)= 0.87441E+00
rms(prec ) = 0.90020E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8313
1.2131 2.4495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9041.46305767
-Hartree energ DENC = -2103.59677970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 447.61662257
PAW double counting = 13424.74154498 -13318.33437799
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1363.57226487
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.74969093 eV
energy without entropy = -127.74969093 energy(sigma->0) = -127.74969093
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7936
total energy-change (2. order) :-0.6752482E-01 (-0.8362961E-01)
number of electron 160.0000158 magnetization
augmentation part -15.4884315 magnetization
Broyden mixing:
rms(total) = 0.15323E+00 rms(broyden)= 0.15318E+00
rms(prec ) = 0.20874E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4967
2.3753 1.0574 1.0574
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9041.46305767
-Hartree energ DENC = -2116.14548675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.70961177
PAW double counting = 16306.23926861 -16196.51519532
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1355.50097814
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.81721575 eV
energy without entropy = -127.81721575 energy(sigma->0) = -127.81721575
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9600
total energy-change (2. order) : 0.5301827E-01 (-0.2989332E-01)
number of electron 160.0000158 magnetization
augmentation part -15.3726324 magnetization
Broyden mixing:
rms(total) = 0.48610E-01 rms(broyden)= 0.48586E-01
rms(prec ) = 0.59212E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3993
2.2627 1.3671 0.9838 0.9838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9041.46305767
-Hartree energ DENC = -2111.20418478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.73555761
PAW double counting = 16157.76888478 -16049.08297760
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1359.37704156
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.76419748 eV
energy without entropy = -127.76419748 energy(sigma->0) = -127.76419748
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9152
total energy-change (2. order) :-0.3905777E-03 (-0.1868000E-02)
number of electron 160.0000158 magnetization
augmentation part -15.4000502 magnetization
Broyden mixing:
rms(total) = 0.22161E-01 rms(broyden)= 0.22155E-01
rms(prec ) = 0.27838E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5662
2.6419 2.2821 1.0567 1.0567 0.7938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9041.46305767
-Hartree energ DENC = -2113.55807229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.81437861
PAW double counting = 16086.55943893 -15977.45070905
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1357.52518835
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.76458806 eV
energy without entropy = -127.76458806 energy(sigma->0) = -127.76458806
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9728
total energy-change (2. order) :-0.1996195E-02 (-0.2937567E-03)
number of electron 160.0000158 magnetization
augmentation part -15.3947677 magnetization
Broyden mixing:
rms(total) = 0.13388E-01 rms(broyden)= 0.13387E-01
rms(prec ) = 0.15681E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4898
2.5743 2.3082 1.2285 1.0757 0.8761 0.8761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9041.46305767
-Hartree energ DENC = -2114.92870118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.94818857
PAW double counting = 16103.91886255 -15994.49940443
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.60109385
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.76658425 eV
energy without entropy = -127.76658425 energy(sigma->0) = -127.76658425
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9920
total energy-change (2. order) : 0.8019872E-04 (-0.6981111E-04)
number of electron 160.0000158 magnetization
augmentation part -15.3879297 magnetization
Broyden mixing:
rms(total) = 0.37060E-02 rms(broyden)= 0.37048E-02
rms(prec ) = 0.40685E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5461
2.6156 2.6156 1.4135 1.4135 0.9775 0.9775 0.8091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9041.46305767
-Hartree energ DENC = -2114.56498168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.94062346
PAW double counting = 16094.37575448 -15985.04759390
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.86587050
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.76650405 eV
energy without entropy = -127.76650405 energy(sigma->0) = -127.76650405
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9728
total energy-change (2. order) :-0.4650916E-04 (-0.7057915E-05)
number of electron 160.0000158 magnetization
augmentation part -15.3889731 magnetization
Broyden mixing:
rms(total) = 0.26633E-02 rms(broyden)= 0.26632E-02
rms(prec ) = 0.31195E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5154
2.8225 2.4182 1.5741 1.5741 0.9819 0.9819 0.8852 0.8852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9041.46305767
-Hartree energ DENC = -2114.65173938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.94353460
PAW double counting = 16080.39394203 -15971.07106451
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.77678740
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.76655056 eV
energy without entropy = -127.76655056 energy(sigma->0) = -127.76655056
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9856
total energy-change (2. order) :-0.1548007E-05 (-0.2542152E-05)
number of electron 160.0000158 magnetization
augmentation part -15.3879674 magnetization
Broyden mixing:
rms(total) = 0.46607E-03 rms(broyden)= 0.46591E-03
rms(prec ) = 0.53593E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5156
2.9554 2.3990 2.0017 1.3187 1.3187 0.9824 0.9824 0.8408 0.8408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9041.46305767
-Hartree energ DENC = -2114.60754234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.94599011
PAW double counting = 16085.54001203 -15976.23267646
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.80789953
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.76655211 eV
energy without entropy = -127.76655211 energy(sigma->0) = -127.76655211
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10432
total energy-change (2. order) :-0.1123990E-05 (-0.2968935E-06)
number of electron 160.0000158 magnetization
augmentation part -15.3879375 magnetization
Broyden mixing:
rms(total) = 0.44103E-03 rms(broyden)= 0.44086E-03
rms(prec ) = 0.50841E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5540
3.1284 2.6460 1.8546 1.8546 1.3782 1.2410 0.9274 0.9274 0.7910 0.7910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9041.46305767
-Hartree energ DENC = -2114.60193368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.94647887
PAW double counting = 16085.76437280 -15976.46213130
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.80890400
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.76655324 eV
energy without entropy = -127.76655324 energy(sigma->0) = -127.76655324
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8064
total energy-change (2. order) : 0.1161952E-06 (-0.1322448E-06)
number of electron 160.0000158 magnetization
augmentation part -15.3879375 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9041.46305767
-Hartree energ DENC = -2114.62161765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.94714137
PAW double counting = 16085.38100091 -15976.07577167
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.79287017
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.76655312 eV
energy without entropy = -127.76655312 energy(sigma->0) = -127.76655312
--------------------------------------------------------------------------------------------------------
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 -80.2947 17 -35.0101 18 -35.0327 19 -35.0026 20 -35.0199
E-fermi : 3.9267 XC(G=0): -9.4181 alpha+bet :-11.1188
Fermi energy: 3.9266865835
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k-point 25 : 0.2500 -0.3333 0.5000
band No. band energies occupation
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k-point 26 : 0.5000 0.3333 0.5000
band No. band energies occupation
1 -45.3594 2.00000
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3 -45.3150 2.00000
4 -45.2860 2.00000
5 -23.4031 2.00000
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114 10.0344 0.00000
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120 10.4669 0.00000
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128 11.7814 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
39.525 45.392 -0.002 -0.002 0.002 -0.002 -0.003 0.003
45.392 52.132 -0.002 -0.002 0.002 -0.003 -0.003 0.003
-0.002 -0.002 8.262 -0.000 -0.000 11.199 -0.001 -0.000
-0.002 -0.002 -0.000 8.265 0.004 -0.001 11.204 0.005
0.002 0.002 -0.000 0.004 8.266 -0.000 0.005 11.204
-0.002 -0.003 11.199 -0.001 -0.000 15.200 -0.001 -0.000
-0.003 -0.003 -0.001 11.204 0.005 -0.001 15.206 0.006
0.003 0.003 -0.000 0.005 11.204 -0.000 0.006 15.207
total augmentation occupancy for first ion, spin component: 1
9.148 -4.921 -0.155 -0.149 0.280 0.056 0.035 -0.118
-4.921 3.027 0.139 0.145 -0.236 -0.046 -0.032 0.091
-0.155 0.139 3.796 -0.009 -0.053 -1.056 0.014 0.023
-0.149 0.145 -0.009 4.300 0.537 0.013 -1.335 -0.296
0.280 -0.236 -0.053 0.537 4.373 0.023 -0.296 -1.371
0.056 -0.046 -1.056 0.013 0.023 0.315 -0.006 -0.011
0.035 -0.032 0.014 -1.335 -0.296 -0.006 0.442 0.134
-0.118 0.091 0.023 -0.296 -1.371 -0.011 0.134 0.458
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 565.26314 565.26314 565.26314
Ewald -3048.26606 -2952.55841 -3040.66427 -4.68245 -1.75061 -3.75950
Hartree 687.65163 738.77731 688.18107 -2.09176 -0.99994 -2.04158
E(xc) -591.85348 -591.68171 -591.82626 -0.01237 -0.00213 -0.00544
Local -514.35978 -661.44208 -521.92140 6.86238 2.85172 5.77168
n-local 708.32109 709.75063 709.40378 -0.03279 -0.02117 -0.05477
augment -226.18668 -226.22711 -226.49959 -0.00776 -0.00652 -0.00157
Kinetic 2417.50179 2416.31224 2415.59046 -0.11976 -0.07541 0.06682
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.9283536 -1.8059891 -2.4730821 -0.0845023 -0.0040760 -0.0243738
in kB -6.0826103 -5.6966358 -7.8008485 -0.2665457 -0.0128570 -0.0768823
external PRESSURE = -6.5266982 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
-----------------------------------------------------------------------------------------------
0.206E+02 -.130E+02 -.969E+01 -.206E+02 0.133E+02 0.102E+02 -.169E+00 -.299E+00 -.835E+00 0.116E-03 -.162E-03 -.123E-03
-.124E+02 0.127E+02 -.214E+02 0.126E+02 -.129E+02 0.215E+02 -.201E+00 0.251E+00 0.198E-01 -.124E-03 0.157E-03 -.359E-04
-.123E+02 -.126E+02 0.187E+02 0.126E+02 0.129E+02 -.188E+02 -.254E+00 -.250E+00 0.121E+00 -.137E-03 -.156E-03 0.386E-04
0.124E+02 0.127E+02 0.190E+02 -.126E+02 -.129E+02 -.191E+02 0.253E+00 0.250E+00 0.102E+00 0.464E-04 0.158E-03 0.121E-03
-.122E+02 0.127E+02 0.181E+02 0.124E+02 -.129E+02 -.183E+02 -.137E+00 0.261E+00 0.262E+00 -.617E-04 0.156E-03 0.127E-03
0.124E+02 -.126E+02 0.196E+02 -.126E+02 0.129E+02 -.197E+02 0.279E+00 -.248E+00 0.994E-01 0.979E-04 -.159E-03 0.431E-04
0.123E+02 0.126E+02 -.186E+02 -.126E+02 -.129E+02 0.187E+02 0.254E+00 0.251E+00 -.119E+00 0.141E-03 0.157E-03 -.376E-04
-.124E+02 -.126E+02 -.190E+02 0.126E+02 0.129E+02 0.191E+02 -.255E+00 -.253E+00 -.105E+00 -.493E-04 -.157E-03 -.122E-03
-.128E+02 -.551E+00 -.300E+02 0.129E+02 0.567E+00 0.303E+02 -.273E-01 0.220E-01 -.231E+00 0.821E-04 0.520E-04 -.863E-04
0.121E+02 -.526E+00 -.303E+02 -.121E+02 0.554E+00 0.305E+02 0.896E-01 0.110E-01 -.222E+00 -.829E-04 0.511E-04 -.941E-04
0.122E+02 0.559E+00 0.293E+02 -.122E+02 -.587E+00 -.295E+02 0.785E-01 -.173E-01 0.294E+00 -.779E-04 -.514E-04 0.816E-04
-.128E+02 0.356E+00 0.303E+02 0.128E+02 -.366E+00 -.305E+02 -.326E-01 -.156E-01 0.254E+00 0.768E-04 -.451E-04 0.781E-04
-.759E-01 0.111E+00 -.102E+00 0.745E-01 -.102E+00 0.101E+00 -.688E-03 0.898E-03 -.285E-03 -.189E-05 0.331E-05 -.404E-05
-.738E-01 -.957E-01 0.791E-01 0.745E-01 0.849E-01 -.768E-01 -.155E-02 -.132E-03 -.462E-03 -.132E-05 0.109E-06 -.238E-05
-.477E+01 -.114E+01 -.460E+01 0.461E+01 0.109E+01 0.439E+01 0.195E+00 0.398E-01 0.232E+00 0.206E-04 -.346E-05 -.664E-05
-.494E+01 0.882E+00 -.775E+00 0.475E+01 -.841E+00 0.661E+00 0.221E+00 -.418E-01 0.131E+00 -.307E-05 -.211E-05 -.425E-04
0.320E+02 0.124E+01 0.130E+02 -.316E+02 -.121E+01 -.129E+02 -.391E+00 -.329E-01 -.693E-01 -.569E-04 -.776E-05 -.931E-04
-.306E+02 0.127E+01 0.123E+02 0.302E+02 -.125E+01 -.123E+02 0.353E+00 -.313E-01 -.567E-01 0.616E-04 -.150E-04 -.815E-04
-.305E+02 -.135E+01 -.128E+02 0.301E+02 0.133E+01 0.127E+02 0.334E+00 0.521E-01 0.957E-01 0.626E-04 0.120E-04 0.943E-04
0.318E+02 -.455E+00 -.132E+02 -.314E+02 0.453E+00 0.132E+02 -.371E+00 -.237E-02 0.828E-01 -.659E-04 0.106E-04 0.106E-03
-----------------------------------------------------------------------------------------------
-.217E+00 0.520E-01 -.523E-01 -.711E-14 -.641E-13 0.213E-13 0.216E+00 -.520E-01 0.557E-01 0.425E-04 -.255E-05 -.391E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.51317 5.36919 5.62779 -0.175824 -0.052059 -0.365397
2.07020 4.67217 2.03869 -0.048131 0.035818 0.124981
5.65357 0.34851 1.49040 -0.009600 -0.035656 0.030982
5.09654 9.69285 5.01949 0.022897 0.035774 0.008338
5.65357 4.67217 1.49040 0.051428 0.039794 0.105157
5.09654 5.36919 5.01949 0.052139 -0.035808 -0.004207
1.51317 9.69285 5.56779 0.014822 0.036276 -0.025038
2.07020 0.34851 2.03869 -0.023367 -0.037114 -0.010790
7.11856 2.51034 3.98833 0.023134 0.037373 -0.004673
3.63155 7.53102 0.45924 0.015354 0.038827 0.006273
0.04818 7.53102 3.06986 0.009585 -0.044566 0.044472
3.53519 2.51034 6.59895 0.021232 -0.025923 0.014160
0.00000 0.00000 3.52909 -0.002069 0.009744 -0.000662
3.58337 0.00000 0.00000 -0.000792 -0.010943 0.001681
0.00000 5.02068 3.52909 0.040904 -0.010240 0.026481
3.58337 5.02068 0.00000 0.025471 -0.001003 0.016471
0.35256 2.51034 0.08055 0.021752 -0.000588 -0.009384
3.23081 7.53102 3.60964 -0.017078 -0.003706 -0.005491
6.81418 7.53102 6.97764 -0.038177 0.027741 0.032753
3.93593 2.51034 3.44855 0.016319 -0.003740 0.013893
-----------------------------------------------------------------------------------
total drift: -0.000633 -0.000087 0.003356
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -127.7665531200 eV
energy without entropy= -127.7665531200 energy(sigma->0) = -127.76655312
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response reoptimize wavefunctions
Linear response G [H, r] |phi>, progress :
Direction: 1
----------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
free energy TOTEN = -651.80635784 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
free energy TOTEN = -598.51305412 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
free energy TOTEN = -606.29907008 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.68782541 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
free energy TOTEN = -608.00461497 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
free energy TOTEN = -608.03604895 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
free energy TOTEN = -608.07170995 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
free energy TOTEN = -608.06222276 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
free energy TOTEN = -608.06545660 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
free energy TOTEN = -608.06469901 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
free energy TOTEN = -608.06435795 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
free energy TOTEN = -608.06443431 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
free energy TOTEN = -608.06409183 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
free energy TOTEN = -608.06417692 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
free energy TOTEN = -608.06402160 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
free energy TOTEN = -608.06436449 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
free energy TOTEN = -608.06403881 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
free energy TOTEN = -608.06448199 eV
---------------------------------------------------
------------------------ aborting loop because EDIFF is reached ----------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response G [H, r] |phi>, progress :
Direction: 2
----------------------------------------- Iteration 2( 1) ---------------------------------------
--------------------------------------------
free energy TOTEN = -640.93486170 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
--------------------------------------------
free energy TOTEN = -597.75612595 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
--------------------------------------------
free energy TOTEN = -605.54375166 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
--------------------------------------------
free energy TOTEN = -606.91610056 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.19385621 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.23316224 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.23972069 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.24328500 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 9) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.24374498 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 10) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.24431237 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 11) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.24426363 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 12) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.24439005 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 13) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.24425961 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 14) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.24455503 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 15) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.24399972 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 16) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.24476213 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 17) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.24404885 eV
---------------------------------------------------
------------------------ aborting loop because EDIFF is reached ----------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response G [H, r] |phi>, progress :
Direction: 3
----------------------------------------- Iteration 3( 1) ---------------------------------------
--------------------------------------------
free energy TOTEN = -651.50411635 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------
--------------------------------------------
free energy TOTEN = -597.56899656 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 3) ---------------------------------------
--------------------------------------------
free energy TOTEN = -605.50519354 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 4) ---------------------------------------
--------------------------------------------
free energy TOTEN = -606.79863748 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 5) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.05142738 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 6) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.10317781 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 7) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.11041966 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 8) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.10800905 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 9) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.11045231 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 10) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.11025200 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 11) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.10989330 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 12) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.10994797 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 13) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.10994476 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 14) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.10996183 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 15) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.11004406 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 16) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.10998074 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 17) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.11005309 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 18) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.10998700 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 = -11.82293418
---------------------------------------------------
free energy TOTEN = -11.82293418 eV
energy without entropy = -11.82293418
----------------------------------------- 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 = -13.41823190
---------------------------------------------------
free energy TOTEN = -13.41823190 eV
energy without entropy = -13.41823190
----------------------------------------- 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 = -13.47325952
---------------------------------------------------
free energy TOTEN = -13.47325952 eV
energy without entropy = -13.47325952
----------------------------------------- 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 = -13.48042883
---------------------------------------------------
free energy TOTEN = -13.48042883 eV
energy without entropy = -13.48042883
----------------------------------------- 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 = -13.48154150
---------------------------------------------------
free energy TOTEN = -13.48154150 eV
energy without entropy = -13.48154150
----------------------------------------- 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 = -13.48170906
---------------------------------------------------
free energy TOTEN = -13.48170906 eV
energy without entropy = -13.48170906
----------------------------------------- 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 = -13.48173969
---------------------------------------------------
free energy TOTEN = -13.48173969 eV
energy without entropy = -13.48173969
----------------------------------------- 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 = -13.48174599
---------------------------------------------------
free energy TOTEN = -13.48174599 eV
energy without entropy = -13.48174599
----------------------------------------- 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 = -13.48174782
---------------------------------------------------
free energy TOTEN = -13.48174782 eV
energy without entropy = -13.48174782
----------------------------------------- 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 = -13.48174826
---------------------------------------------------
free energy TOTEN = -13.48174826 eV
energy without entropy = -13.48174826
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 1 : 26.963 -0.006 -0.033
dielectric tensor component 1 : 10.606 -0.002 -0.012
--------------------------------------------------------------------------------------------------------
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 = -11.81667266
---------------------------------------------------
free energy TOTEN = -11.81667266 eV
energy without entropy = -11.81667266
----------------------------------------- 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 = -13.15423818
---------------------------------------------------
free energy TOTEN = -13.15423818 eV
energy without entropy = -13.15423818
----------------------------------------- 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 = -13.20094121
---------------------------------------------------
free energy TOTEN = -13.20094121 eV
energy without entropy = -13.20094121
----------------------------------------- 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 = -13.20761348
---------------------------------------------------
free energy TOTEN = -13.20761348 eV
energy without entropy = -13.20761348
----------------------------------------- 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 = -13.20855278
---------------------------------------------------
free energy TOTEN = -13.20855278 eV
energy without entropy = -13.20855278
----------------------------------------- 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 = -13.20871613
---------------------------------------------------
free energy TOTEN = -13.20871613 eV
energy without entropy = -13.20871613
----------------------------------------- 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 = -13.20874831
---------------------------------------------------
free energy TOTEN = -13.20874831 eV
energy without entropy = -13.20874831
----------------------------------------- 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 = -13.20875599
---------------------------------------------------
free energy TOTEN = -13.20875599 eV
energy without entropy = -13.20875599
----------------------------------------- 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 = -13.20875813
---------------------------------------------------
free energy TOTEN = -13.20875813 eV
energy without entropy = -13.20875813
----------------------------------------- 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 = -13.20875878
---------------------------------------------------
free energy TOTEN = -13.20875878 eV
energy without entropy = -13.20875878
----------------------------------------- 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 = -13.20875899
---------------------------------------------------
free energy TOTEN = -13.20875899 eV
energy without entropy = -13.20875899
----------------------------------------- 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 = -13.20875905
---------------------------------------------------
free energy TOTEN = -13.20875905 eV
energy without entropy = -13.20875905
----------------------------------------- Iteration 2( 13) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.20875907
---------------------------------------------------
free energy TOTEN = -13.20875907 eV
energy without entropy = -13.20875907
----------------------------------------- Iteration 2( 14) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.20875908
---------------------------------------------------
free energy TOTEN = -13.20875908 eV
energy without entropy = -13.20875908
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 2 : -0.006 26.418 0.003
dielectric tensor component 2 : -0.002 10.411 0.001
--------------------------------------------------------------------------------------------------------
Linear response to external field (no local field effect), progress :
Direction: 3
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.0581858600
B/A-ratio = 1.0153800314
C/A-ratio = 1.4226542824
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, 7.0581858600)
A2 = ( 7.1667409800, 0.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 10.0413583400, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------- Iteration 3( 1) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.41213753
---------------------------------------------------
free energy TOTEN = -11.41213753 eV
energy without entropy = -11.41213753
----------------------------------------- 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 = -12.98375724
---------------------------------------------------
free energy TOTEN = -12.98375724 eV
energy without entropy = -12.98375724
----------------------------------------- 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 = -13.03631771
---------------------------------------------------
free energy TOTEN = -13.03631771 eV
energy without entropy = -13.03631771
----------------------------------------- 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 = -13.04288681
---------------------------------------------------
free energy TOTEN = -13.04288681 eV
energy without entropy = -13.04288681
----------------------------------------- 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 = -13.04392167
---------------------------------------------------
free energy TOTEN = -13.04392167 eV
energy without entropy = -13.04392167
----------------------------------------- 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 = -13.04408006
---------------------------------------------------
free energy TOTEN = -13.04408006 eV
energy without entropy = -13.04408006
----------------------------------------- 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 = -13.04410873
---------------------------------------------------
free energy TOTEN = -13.04410873 eV
energy without entropy = -13.04410873
----------------------------------------- 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 = -13.04411573
---------------------------------------------------
free energy TOTEN = -13.04411573 eV
energy without entropy = -13.04411573
----------------------------------------- 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 = -13.04411753
---------------------------------------------------
free energy TOTEN = -13.04411753 eV
energy without entropy = -13.04411753
----------------------------------------- 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 = -13.04411804
---------------------------------------------------
free energy TOTEN = -13.04411804 eV
energy without entropy = -13.04411804
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 3 : -0.033 0.003 26.088
dielectric tensor component 3 : -0.012 0.001 10.294
--------------------------------------------------------------------------------------------------------
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)
------------------------------------------------------
10.605812 -0.002292 -0.011701
-0.002307 10.411318 0.001175
-0.011665 0.001171 10.293994
------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 = -11.82293418
---------------------------------------------------
free energy TOTEN = -11.82293418 eV
energy without entropy = -11.82293418
----------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.60283E+00 rms(broyden)= 0.60253E+00
rms(prec ) = 0.79107E+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 = -13.41823190
---------------------------------------------------
free energy TOTEN = -13.41823190 eV
energy without entropy = -13.41823190
----------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.30189E+00 rms(broyden)= 0.30185E+00
rms(prec ) = 0.37853E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7750
1.7750
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.34685275
-V(xc)+E(xc) XCENC = 0.24876729
PAW double counting = 1.41120393 -1.41172636
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.45106408
---------------------------------------------------
free energy TOTEN = -12.54967197 eV
energy without entropy = -12.54967197
----------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.10401E+00 rms(broyden)= 0.10395E+00
rms(prec ) = 0.12246E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9430
1.5650 2.3209
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.07455354
-V(xc)+E(xc) XCENC = 0.91560832
PAW double counting = 4.64977657 -4.64752899
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.05027355
---------------------------------------------------
free energy TOTEN = -12.20697119 eV
energy without entropy = -12.20697119
----------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.24970E-01 rms(broyden)= 0.24929E-01
rms(prec ) = 0.30066E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6571
1.0086 1.7132 2.2494
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.22630822
-V(xc)+E(xc) XCENC = 1.26088394
PAW double counting = 5.69585695 -5.69046865
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.14581523
---------------------------------------------------
free energy TOTEN = -12.10585119 eV
energy without entropy = -12.10585119
----------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.13297E-01 rms(broyden)= 0.13258E-01
rms(prec ) = 0.15112E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7109
2.5547 0.9766 1.8916 1.4205
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.27242179
-V(xc)+E(xc) XCENC = 1.33947647
PAW double counting = 5.62458437 -5.61891973
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.15663107
---------------------------------------------------
free energy TOTEN = -12.08391175 eV
energy without entropy = -12.08391175
----------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.56454E-02 rms(broyden)= 0.56220E-02
rms(prec ) = 0.60256E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7186
2.7607 2.3171 1.4981 1.1580 0.8591
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.29843942
-V(xc)+E(xc) XCENC = 1.39007892
PAW double counting = 5.48650360 -5.48075403
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.16685617
---------------------------------------------------
free energy TOTEN = -12.06946710 eV
energy without entropy = -12.06946710
----------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.15180E-02 rms(broyden)= 0.14980E-02
rms(prec ) = 0.16769E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7061
2.9275 2.4496 1.5149 1.5149 1.0156 0.8140
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30491324
-V(xc)+E(xc) XCENC = 1.40361618
PAW double counting = 5.37534072 -5.36966223
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.17027912
---------------------------------------------------
free energy TOTEN = -12.06589769 eV
energy without entropy = -12.06589769
----------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.54316E-03 rms(broyden)= 0.53284E-03
rms(prec ) = 0.59772E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6094
3.0488 2.4093 1.7474 1.4399 1.0759 0.8504 0.6944
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30705513
-V(xc)+E(xc) XCENC = 1.40742385
PAW double counting = 5.35060549 -5.34495919
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.17084591
---------------------------------------------------
free energy TOTEN = -12.06483089 eV
energy without entropy = -12.06483089
----------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.38777E-03 rms(broyden)= 0.38469E-03
rms(prec ) = 0.40838E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6547
3.1650 2.2766 2.2766 1.3988 1.3988 1.0102 1.0102 0.7016
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30748814
-V(xc)+E(xc) XCENC = 1.40815937
PAW double counting = 5.35089929 -5.34525636
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.17092810
---------------------------------------------------
free energy TOTEN = -12.06461395 eV
energy without entropy = -12.06461395
----------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.17384E-03 rms(broyden)= 0.17231E-03
rms(prec ) = 0.19407E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6779
3.2924 2.6815 2.4231 1.6487 1.4406 1.1449 0.9938 0.8474 0.6282
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30749395
-V(xc)+E(xc) XCENC = 1.40830501
PAW double counting = 5.35542480 -5.34978598
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.17103591
---------------------------------------------------
free energy TOTEN = -12.06458602 eV
energy without entropy = -12.06458602
----------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.34438E-04 rms(broyden)= 0.32751E-04
rms(prec ) = 0.35809E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6192
3.1679 2.5776 2.5776 1.6513 1.4246 1.3433 1.0276 0.9359 0.8449 0.6411
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30733443
-V(xc)+E(xc) XCENC = 1.40818555
PAW double counting = 5.35791307 -5.35227616
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.17112704
---------------------------------------------------
free energy TOTEN = -12.06463901 eV
energy without entropy = -12.06463901
----------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.40088E-04 rms(broyden)= 0.39714E-04
rms(prec ) = 0.43254E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5886
3.3525 2.7311 2.4222 1.8344 1.4919 1.4139 1.0727 0.9190 0.9190 0.7266
0.5914
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30731511
-V(xc)+E(xc) XCENC = 1.40813883
PAW double counting = 5.35862579 -5.35298836
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.17111208
---------------------------------------------------
free energy TOTEN = -12.06465093 eV
energy without entropy = -12.06465093
----------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.14477E-04 rms(broyden)= 0.14271E-04
rms(prec ) = 0.15343E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6249
3.6911 2.8427 2.4495 2.2886 1.5842 1.4169 1.1006 1.0008 1.0008 0.8778
0.6738 0.5722
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30731093
-V(xc)+E(xc) XCENC = 1.40814897
PAW double counting = 5.35861868 -5.35298168
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.17112446
---------------------------------------------------
free energy TOTEN = -12.06464942 eV
energy without entropy = -12.06464942
----------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.89237E-05 rms(broyden)= 0.88616E-05
rms(prec ) = 0.95803E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5858
3.4692 2.9053 2.5594 2.2899 1.7119 1.3992 1.3380 1.0823 0.9635 0.9635
0.7888 0.6351 0.5092
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30730850
-V(xc)+E(xc) XCENC = 1.40814913
PAW double counting = 5.35882461 -5.35318786
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.17112684
---------------------------------------------------
free energy TOTEN = -12.06464947 eV
energy without entropy = -12.06464947
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 1 : 25.172 0.003 -0.034
dielectric tensor component 1 : 9.967 0.001 -0.012
--------------------------------------------------------------------------------------------------------
PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (e Angst)
-----------------------------------------------------------------------------
0.16227 0.04330 0.11946 ( -0.04027 0.00265 -0.03077)
0.04331 -0.16995 0.05960 ( 0.00265 -0.00282 -0.00083)
0.11949 0.05962 -0.21721 ( -0.03077 -0.00083 -0.02246)
PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (C/m^2)
-----------------------------------------------------------------------------
0.00512 0.00137 0.00377
0.00137 -0.00536 0.00188
0.00377 0.00188 -0.00685
POSITION DIRECTION 1 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.51317 5.36919 5.62779 -4.40112 0.10262 -2.04424 ( 0.82156 6.00000)
2.07020 4.67217 2.03869 -4.43267 0.06369 2.13197 ( 0.82152 6.00000)
5.65357 0.34851 1.49040 -4.39915 -0.04251 -2.12902 ( 0.82156 6.00000)
5.09654 9.69285 5.01949 -4.40168 -0.04818 2.12936 ( 0.82155 6.00000)
5.65357 4.67217 1.49040 -4.40738 0.04614 -2.13070 ( 0.82157 6.00000)
5.09654 5.36919 5.01949 -4.35869 0.05173 2.11160 ( 0.82153 6.00000)
1.51317 9.69285 5.56779 -4.39487 -0.04163 -2.13134 ( 0.82155 6.00000)
2.07020 0.34851 2.03869 -4.40294 -0.04953 2.12996 ( 0.82155 6.00000)
7.11856 2.51034 3.98833 -1.95572 0.00124 -0.20936 ( 0.82226 6.00000)
3.63155 7.53102 0.45924 -1.96843 -0.02181 0.20677 ( 0.82231 6.00000)
0.04818 7.53102 3.06986 -1.95511 -0.02216 -0.19818 ( 0.82228 6.00000)
3.53519 2.51034 6.59895 -1.96469 0.00111 0.21503 ( 0.82229 6.00000)
0.00000 0.00000 3.52909 8.03174 -0.02983 0.66434 ( -0.29209 12.00000)
3.58337 0.00000 0.00000 8.02932 -0.02901 -0.66855 ( -0.29207 12.00000)
0.00000 5.02068 3.52909 7.95078 0.01736 0.61728 ( -0.29467 12.00000)
3.58337 5.02068 0.00000 8.10241 0.02867 -0.69981 ( -0.28970 12.00000)
0.35256 2.51034 0.08055 2.68728 0.01917 -0.21936 ( 1.67365 10.00000)
3.23081 7.53102 3.60964 2.68964 -0.01703 0.22806 ( 1.67343 10.00000)
6.81418 7.53102 6.97764 2.70928 -0.03116 -0.21709 ( 1.67438 10.00000)
3.93593 2.51034 3.44855 2.69751 0.00074 0.21357 ( 1.67371 10.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): -0.14449 -0.00037 0.00031
--------------------------------------------------------------------------------------------------------
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 = -11.81667266
---------------------------------------------------
free energy TOTEN = -11.81667266 eV
energy without entropy = -11.81667266
----------------------------------------- Iteration 2( 2) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.60275E+00 rms(broyden)= 0.60220E+00
rms(prec ) = 0.79454E+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 = -13.15423818
---------------------------------------------------
free energy TOTEN = -13.15423818 eV
energy without entropy = -13.15423818
----------------------------------------- Iteration 2( 3) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.30186E+00 rms(broyden)= 0.30177E+00
rms(prec ) = 0.37831E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7604
1.7604
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.35133071
-V(xc)+E(xc) XCENC = 0.24883938
PAW double counting = 1.39802140 -1.39862663
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.15210808
---------------------------------------------------
free energy TOTEN = -12.25520465 eV
energy without entropy = -12.25520465
----------------------------------------- Iteration 2( 4) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.10512E+00 rms(broyden)= 0.10502E+00
rms(prec ) = 0.12360E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8918
1.5264 2.2573
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.06690890
-V(xc)+E(xc) XCENC = 0.90134260
PAW double counting = 4.65974837 -4.65758608
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.75415590
---------------------------------------------------
free energy TOTEN = -11.91755991 eV
energy without entropy = -11.91755991
----------------------------------------- Iteration 2( 5) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.28268E-01 rms(broyden)= 0.28196E-01
rms(prec ) = 0.33373E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6561
1.1113 1.7346 2.1226
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.22348957
-V(xc)+E(xc) XCENC = 1.24030532
PAW double counting = 5.76429914 -5.75911222
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.84072095
---------------------------------------------------
free energy TOTEN = -11.81871828 eV
energy without entropy = -11.81871828
----------------------------------------- Iteration 2( 6) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.14322E-01 rms(broyden)= 0.14264E-01
rms(prec ) = 0.16218E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7329
2.6134 1.0629 1.3597 1.8958
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.27110125
-V(xc)+E(xc) XCENC = 1.32457035
PAW double counting = 5.64353799 -5.63803917
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85427055
---------------------------------------------------
free energy TOTEN = -11.79530263 eV
energy without entropy = -11.79530263
----------------------------------------- Iteration 2( 7) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.64046E-02 rms(broyden)= 0.63762E-02
rms(prec ) = 0.69718E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7091
2.7332 2.3304 1.4984 1.1389 0.8443
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.29818154
-V(xc)+E(xc) XCENC = 1.38061451
PAW double counting = 5.48982485 -5.48416712
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.86698267
---------------------------------------------------
free energy TOTEN = -11.77889196 eV
energy without entropy = -11.77889196
----------------------------------------- Iteration 2( 8) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.18653E-02 rms(broyden)= 0.18403E-02
rms(prec ) = 0.20720E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7017
2.9325 2.4593 1.5940 1.4176 1.0468 0.7595
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30492141
-V(xc)+E(xc) XCENC = 1.39286903
PAW double counting = 5.36930102 -5.36371378
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.86882237
---------------------------------------------------
free energy TOTEN = -11.77528750 eV
energy without entropy = -11.77528750
----------------------------------------- Iteration 2( 9) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.52333E-03 rms(broyden)= 0.50704E-03
rms(prec ) = 0.60569E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6168
3.0662 2.4490 1.7534 1.4017 1.1143 0.8374 0.6958
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30753430
-V(xc)+E(xc) XCENC = 1.39734354
PAW double counting = 5.33054601 -5.32499929
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.86998812
---------------------------------------------------
free energy TOTEN = -11.77463216 eV
energy without entropy = -11.77463216
----------------------------------------- Iteration 2( 10) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.42863E-03 rms(broyden)= 0.42390E-03
rms(prec ) = 0.44599E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6042
3.1008 2.3863 1.9738 1.3824 1.1162 1.0918 1.0918 0.6903
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30795025
-V(xc)+E(xc) XCENC = 1.39815015
PAW double counting = 5.33045518 -5.32490943
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.86976661
---------------------------------------------------
free energy TOTEN = -11.77402097 eV
energy without entropy = -11.77402097
----------------------------------------- Iteration 2( 11) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.20200E-03 rms(broyden)= 0.19974E-03
rms(prec ) = 0.23613E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7028
3.5305 2.7284 2.3523 1.6515 1.4504 1.0766 1.0380 0.8364 0.6614
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30796469
-V(xc)+E(xc) XCENC = 1.39829205
PAW double counting = 5.33610556 -5.33056090
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.87005832
---------------------------------------------------
free energy TOTEN = -11.77418629 eV
energy without entropy = -11.77418629
----------------------------------------- Iteration 2( 12) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.61160E-04 rms(broyden)= 0.59810E-04
rms(prec ) = 0.64733E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6028
3.1109 2.5729 2.5729 1.6155 1.3746 1.2617 1.0125 1.0125 0.8306 0.6634
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30783113
-V(xc)+E(xc) XCENC = 1.39830715
PAW double counting = 5.33872485 -5.33318287
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.87042221
---------------------------------------------------
free energy TOTEN = -11.77440421 eV
energy without entropy = -11.77440421
----------------------------------------- Iteration 2( 13) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.40509E-04 rms(broyden)= 0.39949E-04
rms(prec ) = 0.44120E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5922
3.3251 2.7492 2.4135 1.7607 1.5340 1.3551 1.1245 0.9506 0.9506 0.7193
0.6319
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30777811
-V(xc)+E(xc) XCENC = 1.39817490
PAW double counting = 5.33988248 -5.33433890
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.86995162
---------------------------------------------------
free energy TOTEN = -11.77401124 eV
energy without entropy = -11.77401124
----------------------------------------- Iteration 2( 14) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.13360E-04 rms(broyden)= 0.13039E-04
rms(prec ) = 0.13795E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6125
3.6189 2.8254 2.5392 2.0857 1.5469 1.3761 1.0189 1.0189 1.0593 0.9451
0.6950 0.6212
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30778034
-V(xc)+E(xc) XCENC = 1.39819713
PAW double counting = 5.33970920 -5.33416621
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.87034485
---------------------------------------------------
free energy TOTEN = -11.77438507 eV
energy without entropy = -11.77438507
----------------------------------------- Iteration 2( 15) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.80979E-05 rms(broyden)= 0.79514E-05
rms(prec ) = 0.86052E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5876
3.3759 2.9269 2.5714 2.1529 1.7110 1.4352 1.2443 1.1021 1.0301 1.0301
0.8067 0.6697 0.5822
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30777848
-V(xc)+E(xc) XCENC = 1.39819987
PAW double counting = 5.33999077 -5.33444793
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.87044146
---------------------------------------------------
free energy TOTEN = -11.77447723 eV
energy without entropy = -11.77447723
----------------------------------------- Iteration 2( 16) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.46654E-05 rms(broyden)= 0.46228E-05
rms(prec ) = 0.50534E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5403
3.4919 2.9334 2.5844 2.1569 1.7603 1.4309 1.4309 1.0774 1.0216 1.0216
0.8068 0.6604 0.5940 0.5940
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30777671
-V(xc)+E(xc) XCENC = 1.39819095
PAW double counting = 5.33992784 -5.33438522
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.86990040
---------------------------------------------------
free energy TOTEN = -11.77394353 eV
energy without entropy = -11.77394353
----------------------------------------- Iteration 2( 17) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.37884E-05 rms(broyden)= 0.37787E-05
rms(prec ) = 0.41920E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4892
3.5046 2.9227 2.5831 2.0771 2.0771 1.4738 1.4738 1.0456 1.0456 0.9884
0.8593 0.6631 0.6190 0.6190 0.3859
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30777737
-V(xc)+E(xc) XCENC = 1.39819320
PAW double counting = 5.33994573 -5.33440320
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.87034928
---------------------------------------------------
free energy TOTEN = -11.77439092 eV
energy without entropy = -11.77439092
----------------------------------------- Iteration 2( 18) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.23137E-05 rms(broyden)= 0.23076E-05
rms(prec ) = 0.26055E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4815
3.6631 2.9532 2.6211 2.1458 2.1458 1.5547 1.4690 1.0694 1.0694 0.8890
0.8890 0.8746 0.8074 0.6616 0.5640 0.3271
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30777781
-V(xc)+E(xc) XCENC = 1.39819403
PAW double counting = 5.33993913 -5.33439665
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.87045967
---------------------------------------------------
free energy TOTEN = -11.77450097 eV
energy without entropy = -11.77450097
----------------------------------------- Iteration 2( 19) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.21913E-05 rms(broyden)= 0.21865E-05
rms(prec ) = 0.23862E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4783
3.8433 2.9827 2.6204 2.2668 2.2668 1.4599 1.4599 1.2368 1.2368 1.0190
1.0190 0.9449 0.7933 0.6662 0.5715 0.3717 0.3717
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30777791
-V(xc)+E(xc) XCENC = 1.39819501
PAW double counting = 5.33995582 -5.33441338
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.86985542
---------------------------------------------------
free energy TOTEN = -11.77389589 eV
energy without entropy = -11.77389589
----------------------------------------- Iteration 2( 20) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.15719E-05 rms(broyden)= 0.15669E-05
rms(prec ) = 0.17755E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4515
4.0390 3.0262 2.5997 2.3367 2.0549 1.7918 1.4982 1.4982 1.0842 1.0053
1.0053 0.9123 0.7107 0.6847 0.6847 0.5836 0.3060 0.3060
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30777801
-V(xc)+E(xc) XCENC = 1.39819539
PAW double counting = 5.33994238 -5.33440000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.87028010
---------------------------------------------------
free energy TOTEN = -11.77432034 eV
energy without entropy = -11.77432034
----------------------------------------- Iteration 2( 21) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.11419E-05 rms(broyden)= 0.11372E-05
rms(prec ) = 0.11934E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3816
3.9252 3.0344 2.6472 2.3763 1.7683 1.7218 1.7218 1.4588 1.1082 0.9737
0.9737 0.9518 0.7898 0.6627 0.5924 0.5924 0.3344 0.3344 0.2841
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30777769
-V(xc)+E(xc) XCENC = 1.39819531
PAW double counting = 5.33994372 -5.33440133
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.87047491
---------------------------------------------------
free energy TOTEN = -11.77451490 eV
energy without entropy = -11.77451490
----------------------------------------- Iteration 2( 22) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.12930E-05 rms(broyden)= 0.12857E-05
rms(prec ) = 0.14355E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3119
3.9165 3.0345 2.6526 2.3649 1.7693 1.7057 1.7057 1.4585 1.1060 0.9843
0.9843 0.9454 0.7819 0.6590 0.5909 0.5909 0.3390 0.3390 0.0750 0.2346
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30777765
-V(xc)+E(xc) XCENC = 1.39819509
PAW double counting = 5.33993941 -5.33439702
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.87003448
---------------------------------------------------
free energy TOTEN = -11.77407466 eV
energy without entropy = -11.77407466
----------------------------------------- Iteration 2( 23) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.18673E-05 rms(broyden)= 0.18609E-05
rms(prec ) = 0.20578E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2715
3.9508 3.0393 2.6387 2.3902 1.8491 1.8491 1.5701 1.4808 1.0875 0.9922
0.9922 0.9207 0.7166 0.6830 0.6830 0.6201 0.1592 0.4459 0.0729 0.2798
0.2798
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30777765
-V(xc)+E(xc) XCENC = 1.39819508
PAW double counting = 5.33993967 -5.33439728
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.87022569
---------------------------------------------------
free energy TOTEN = -11.77426587 eV
energy without entropy = -11.77426587
----------------------------------------- Iteration 2( 24) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.14103E-05 rms(broyden)= 0.14050E-05
rms(prec ) = 0.15289E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2322
3.9321 3.0594 2.6656 2.4175 1.8836 1.8836 1.5894 1.4770 1.0813 1.0121
0.9479 0.9479 0.7626 0.6501 0.6380 0.6380 0.5262 0.1814 0.1814 0.0849
0.2740 0.2740
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30777762
-V(xc)+E(xc) XCENC = 1.39819506
PAW double counting = 5.33993810 -5.33439571
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.87045886
---------------------------------------------------
free energy TOTEN = -11.77449903 eV
energy without entropy = -11.77449903
----------------------------------------- Iteration 2( 25) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.18766E-05 rms(broyden)= 0.18744E-05
rms(prec ) = 0.20465E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1826
3.9365 3.0599 2.6574 2.4208 1.8863 1.8863 1.5824 1.4821 1.0819 1.0119
0.9426 0.9426 0.7538 0.6630 0.6630 0.6435 0.5199 0.1701 0.1701 0.0892
0.0904 0.2728 0.2728
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30777758
-V(xc)+E(xc) XCENC = 1.39819498
PAW double counting = 5.33993578 -5.33439339
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.86999291
---------------------------------------------------
free energy TOTEN = -11.77403312 eV
energy without entropy = -11.77403312
----------------------------------------- Iteration 2( 26) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.23507E-05 rms(broyden)= 0.23479E-05
rms(prec ) = 0.26068E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1386
3.9292 3.0594 2.6510 2.4198 1.8804 1.8804 1.6059 1.4756 1.0852 1.0126
0.9446 0.9446 0.7649 0.6488 0.6483 0.6483 0.5268 0.2028 0.2028 0.0772
0.2773 0.2773 0.0814 0.0814
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30777758
-V(xc)+E(xc) XCENC = 1.39819498
PAW double counting = 5.33993620 -5.33439381
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.87020567
---------------------------------------------------
free energy TOTEN = -11.77424588 eV
energy without entropy = -11.77424588
----------------------------------------- Iteration 2( 27) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.17100E-05 rms(broyden)= 0.17095E-05
rms(prec ) = 0.18505E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1038
3.9381 3.0636 2.6736 2.4257 1.8905 1.8905 1.6046 1.4739 1.0846 1.0168
0.9427 0.9427 0.7563 0.6625 0.6625 0.6352 0.4906 0.2575 0.2575 0.0895
0.1047 0.1047 0.0994 0.2643 0.2643
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30777757
-V(xc)+E(xc) XCENC = 1.39819497
PAW double counting = 5.33993606 -5.33439368
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.87048629
---------------------------------------------------
free energy TOTEN = -11.77452651 eV
energy without entropy = -11.77452651
----------------------------------------- Iteration 2( 28) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.17641E-05 rms(broyden)= 0.17619E-05
rms(prec ) = 0.19415E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0729
3.9336 3.0599 2.6734 2.4109 1.8844 1.8844 1.5961 1.4833 1.0735 1.0352
0.9386 0.9386 0.7334 0.6992 0.6992 0.6257 0.5031 0.3034 0.3034 0.0953
0.2754 0.2754 0.1463 0.1463 0.0891 0.0891
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30777758
-V(xc)+E(xc) XCENC = 1.39819499
PAW double counting = 5.33993575 -5.33439336
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.87015291
---------------------------------------------------
free energy TOTEN = -11.77419311 eV
energy without entropy = -11.77419311
----------------------------------------- Iteration 2( 29) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.20543E-05 rms(broyden)= 0.20507E-05
rms(prec ) = 0.22738E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0420
3.9446 3.0637 2.6847 2.4089 1.8845 1.8845 1.5785 1.4904 1.0574 1.0492
0.9396 0.9396 0.7357 0.6912 0.6912 0.6357 0.5191 0.3326 0.3326 0.0968
0.2769 0.2769 0.1681 0.1681 0.0893 0.0893 0.1048
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30777758
-V(xc)+E(xc) XCENC = 1.39819500
PAW double counting = 5.33993605 -5.33439367
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.87012126
---------------------------------------------------
free energy TOTEN = -11.77416146 eV
energy without entropy = -11.77416146
----------------------------------------- Iteration 2( 30) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.10320E-05 rms(broyden)= 0.10271E-05
rms(prec ) = 0.11214E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0135
3.9540 3.0634 2.6924 2.4075 1.8842 1.8842 1.5645 1.4955 1.0674 1.0473
0.9396 0.9396 0.7379 0.6735 0.6735 0.6326 0.4940 0.3512 0.3512 0.0969
0.2107 0.2107 0.2549 0.2549 0.1558 0.1558 0.0920 0.0920
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30777758
-V(xc)+E(xc) XCENC = 1.39819501
PAW double counting = 5.33993592 -5.33439354
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.87047941
---------------------------------------------------
free energy TOTEN = -11.77451960 eV
energy without entropy = -11.77451960
----------------------------------------- Iteration 2( 31) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.14220E-05 rms(broyden)= 0.14161E-05
rms(prec ) = 0.15663E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9891
3.9445 3.0530 2.6930 2.4003 1.8935 1.8935 1.5614 1.4992 1.0603 1.0603
0.9271 0.9271 0.7465 0.6813 0.6813 0.6272 0.3697 0.3697 0.4752 0.0970
0.2691 0.2691 0.2616 0.2616 0.1770 0.1770 0.0917 0.0917 0.1234
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30777759
-V(xc)+E(xc) XCENC = 1.39819504
PAW double counting = 5.33993612 -5.33439373
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.87009390
---------------------------------------------------
free energy TOTEN = -11.77413405 eV
energy without entropy = -11.77413405
----------------------------------------- Iteration 2( 32) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.13985E-05 rms(broyden)= 0.13916E-05
rms(prec ) = 0.15670E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9692
3.9441 3.0507 2.6990 2.3995 1.8948 1.8948 1.5637 1.4952 1.0616 1.0616
0.9252 0.9252 0.7487 0.6850 0.6850 0.6360 0.5127 0.3896 0.3896 0.3332
0.3332 0.0970 0.2839 0.2839 0.1867 0.1867 0.1115 0.1115 0.0933 0.0933
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30777759
-V(xc)+E(xc) XCENC = 1.39819507
PAW double counting = 5.33993539 -5.33439299
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.87017999
---------------------------------------------------
free energy TOTEN = -11.77422010 eV
energy without entropy = -11.77422010
----------------------------------------- Iteration 2( 33) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.82721E-06 rms(broyden)= 0.82228E-06
rms(prec ) = 0.88354E-06
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9467
3.9324 3.0591 2.7067 2.3971 1.8997 1.8997 1.5559 1.4961 1.0628 1.0628
0.9281 0.9281 0.7678 0.6491 0.6470 0.6470 0.4007 0.4007 0.5313 0.3873
0.3873 0.0970 0.1934 0.1934 0.0929 0.0929 0.0908 0.1595 0.1760 0.2522
0.2522
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30777760
-V(xc)+E(xc) XCENC = 1.39819509
PAW double counting = 5.33993497 -5.33439258
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.87043885
---------------------------------------------------
free energy TOTEN = -11.77447897 eV
energy without entropy = -11.77447897
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 2 : 0.003 24.584 0.013
dielectric tensor component 2 : 0.001 9.758 0.005
--------------------------------------------------------------------------------------------------------
PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (e Angst)
-----------------------------------------------------------------------------
0.00049 0.04326 0.01471 ( -0.00053 0.00227 -0.00099)
0.04322 -0.01840 0.05180 ( 0.00227 -0.00101 -0.00218)
0.01474 0.05179 0.01837 ( -0.00099 -0.00218 -0.00263)
PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (C/m^2)
-----------------------------------------------------------------------------
0.00002 0.00136 0.00046
0.00136 -0.00058 0.00163
0.00046 0.00163 0.00058
POSITION DIRECTION 2 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.51317 5.36919 5.62779 0.09243 -2.15584 -0.01303 ( 0.82156 6.00000)
2.07020 4.67217 2.03869 0.07040 -2.14026 0.00114 ( 0.82152 6.00000)
5.65357 0.34851 1.49040 -0.08746 -2.14348 -0.01676 ( 0.82156 6.00000)
5.09654 9.69285 5.01949 -0.07487 -2.14464 -0.00010 ( 0.82155 6.00000)
5.65357 4.67217 1.49040 0.07151 -2.13809 -0.00043 ( 0.82157 6.00000)
5.09654 5.36919 5.01949 0.08321 -2.14274 -0.00734 ( 0.82153 6.00000)
1.51317 9.69285 5.56779 -0.07071 -2.14242 0.00013 ( 0.82155 6.00000)
2.07020 0.34851 2.03869 -0.07187 -2.14493 -0.00327 ( 0.82155 6.00000)
7.11856 2.51034 3.98833 -0.00481 -6.48128 0.00200 ( 0.82226 6.00000)
3.63155 7.53102 0.45924 0.02127 -6.45647 0.01288 ( 0.82231 6.00000)
0.04818 7.53102 3.06986 0.00442 -6.45768 0.02071 ( 0.82228 6.00000)
3.53519 2.51034 6.59895 -0.00247 -6.44159 -0.00308 ( 0.82229 6.00000)
0.00000 0.00000 3.52909 -0.06281 8.06873 0.83458 ( -0.29209 12.00000)
3.58337 0.00000 0.00000 -0.06253 8.04324 -0.82473 ( -0.29207 12.00000)
0.00000 5.02068 3.52909 0.05526 8.07140 -0.83295 ( -0.29467 12.00000)
3.58337 5.02068 0.00000 0.04801 8.04850 0.83439 ( -0.28970 12.00000)
0.35256 2.51034 0.08055 0.00181 2.71134 -0.00185 ( 1.67365 10.00000)
3.23081 7.53102 3.60964 -0.00039 2.69288 0.00418 ( 1.67343 10.00000)
6.81418 7.53102 6.97764 -0.01737 2.70311 -0.00428 ( 1.67438 10.00000)
3.93593 2.51034 3.44855 0.00630 2.69969 -0.00280 ( 1.67371 10.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): -0.00067 0.04948 -0.00061
--------------------------------------------------------------------------------------------------------
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 = -11.41213753
---------------------------------------------------
free energy TOTEN = -11.41213753 eV
energy without entropy = -11.41213753
----------------------------------------- Iteration 3( 2) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.60368E+00 rms(broyden)= 0.60337E+00
rms(prec ) = 0.81203E+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 = -12.98375724
---------------------------------------------------
free energy TOTEN = -12.98375724 eV
energy without entropy = -12.98375724
----------------------------------------- Iteration 3( 3) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.29970E+00 rms(broyden)= 0.29966E+00
rms(prec ) = 0.37880E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6829
1.6829
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.36269094
-V(xc)+E(xc) XCENC = 0.24786281
PAW double counting = 1.43396101 -1.43502696
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.90023028
---------------------------------------------------
free energy TOTEN = -12.01612436 eV
energy without entropy = -12.01612436
----------------------------------------- Iteration 3( 4) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.11079E+00 rms(broyden)= 0.11075E+00
rms(prec ) = 0.13053E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7265
1.3654 2.0875
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.03572077
-V(xc)+E(xc) XCENC = 0.84920601
PAW double counting = 4.74569296 -4.74405329
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.50352400
---------------------------------------------------
free energy TOTEN = -11.68839909 eV
energy without entropy = -11.68839909
----------------------------------------- Iteration 3( 5) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.39723E-01 rms(broyden)= 0.39698E-01
rms(prec ) = 0.46996E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6266
1.1795 2.1280 1.5723
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.20920757
-V(xc)+E(xc) XCENC = 1.16342204
PAW double counting = 5.95320842 -5.94882256
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.55219647
---------------------------------------------------
free energy TOTEN = -11.59359615 eV
energy without entropy = -11.59359615
----------------------------------------- Iteration 3( 6) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.17155E-01 rms(broyden)= 0.17127E-01
rms(prec ) = 0.19179E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6739
1.0887 1.2240 2.1915 2.1915
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.27900606
-V(xc)+E(xc) XCENC = 1.29893615
PAW double counting = 5.90022757 -5.89496984
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.57954696
---------------------------------------------------
free energy TOTEN = -11.55435914 eV
energy without entropy = -11.55435914
----------------------------------------- Iteration 3( 7) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.75236E-02 rms(broyden)= 0.75073E-02
rms(prec ) = 0.83720E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6772
2.6648 2.3095 1.4399 1.1348 0.8371
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30057435
-V(xc)+E(xc) XCENC = 1.34778821
PAW double counting = 5.63446351 -5.62904304
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59362123
---------------------------------------------------
free energy TOTEN = -11.54098690 eV
energy without entropy = -11.54098690
----------------------------------------- Iteration 3( 8) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.19657E-02 rms(broyden)= 0.19527E-02
rms(prec ) = 0.22298E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6635
2.9472 2.3671 1.5988 1.2103 1.0883 0.7693
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31342278
-V(xc)+E(xc) XCENC = 1.37083944
PAW double counting = 5.46568257 -5.46027273
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59710232
---------------------------------------------------
free energy TOTEN = -11.53427582 eV
energy without entropy = -11.53427582
----------------------------------------- Iteration 3( 9) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.62374E-03 rms(broyden)= 0.61535E-03
rms(prec ) = 0.72406E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5983
3.0500 2.3041 1.7781 1.3268 1.1465 0.8876 0.6952
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31689764
-V(xc)+E(xc) XCENC = 1.37631913
PAW double counting = 5.42021522 -5.41483149
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59750230
---------------------------------------------------
free energy TOTEN = -11.53269709 eV
energy without entropy = -11.53269709
----------------------------------------- Iteration 3( 10) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.37706E-03 rms(broyden)= 0.37395E-03
rms(prec ) = 0.40140E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5724
3.0822 2.1541 2.1541 1.3638 1.1964 0.9667 0.9667 0.6951
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31735823
-V(xc)+E(xc) XCENC = 1.37732097
PAW double counting = 5.41919298 -5.41381239
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59774897
---------------------------------------------------
free energy TOTEN = -11.53240564 eV
energy without entropy = -11.53240564
----------------------------------------- Iteration 3( 11) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.22390E-03 rms(broyden)= 0.22267E-03
rms(prec ) = 0.24702E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6805
3.3757 2.5734 2.5664 1.6497 1.4033 1.0749 1.0199 0.8172 0.6437
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31730277
-V(xc)+E(xc) XCENC = 1.37737832
PAW double counting = 5.42336131 -5.41798304
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59786865
---------------------------------------------------
free energy TOTEN = -11.53241484 eV
energy without entropy = -11.53241484
----------------------------------------- Iteration 3( 12) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.36185E-04 rms(broyden)= 0.34574E-04
rms(prec ) = 0.46011E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5904
3.1929 2.6363 2.5185 1.6456 1.4088 1.1147 0.9625 0.9625 0.8177 0.6445
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31716480
-V(xc)+E(xc) XCENC = 1.37738049
PAW double counting = 5.42727082 -5.42189543
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59803232
---------------------------------------------------
free energy TOTEN = -11.53244124 eV
energy without entropy = -11.53244124
----------------------------------------- Iteration 3( 13) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.29628E-04 rms(broyden)= 0.29126E-04
rms(prec ) = 0.31587E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5901
3.3950 2.7555 2.4376 1.8093 1.4825 1.2204 1.0927 1.0350 0.8611 0.7693
0.6325
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31713327
-V(xc)+E(xc) XCENC = 1.37729803
PAW double counting = 5.42742699 -5.42205157
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59800735
---------------------------------------------------
free energy TOTEN = -11.53246717 eV
energy without entropy = -11.53246717
----------------------------------------- Iteration 3( 14) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.11554E-04 rms(broyden)= 0.11319E-04
rms(prec ) = 0.12306E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6198
3.7757 2.8539 2.4344 2.1532 1.5660 1.2294 1.2294 1.0272 1.0272 0.8434
0.6879 0.6097
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31712303
-V(xc)+E(xc) XCENC = 1.37730450
PAW double counting = 5.42767473 -5.42229966
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59802477
---------------------------------------------------
free energy TOTEN = -11.53246823 eV
energy without entropy = -11.53246823
----------------------------------------- Iteration 3( 15) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.56034E-05 rms(broyden)= 0.55045E-05
rms(prec ) = 0.64200E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5819
3.3731 2.9127 2.5591 2.3184 1.7108 1.3755 1.2363 1.0147 1.0147 0.9784
0.8200 0.6621 0.5888
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31712298
-V(xc)+E(xc) XCENC = 1.37730487
PAW double counting = 5.42787884 -5.42250408
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59801928
---------------------------------------------------
free energy TOTEN = -11.53246263 eV
energy without entropy = -11.53246263
----------------------------------------- Iteration 3( 16) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.40462E-05 rms(broyden)= 0.40272E-05
rms(prec ) = 0.43757E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5642
3.5211 2.9453 2.6142 2.2951 1.8454 1.5130 1.3486 1.0488 1.0068 1.0068
0.8267 0.6924 0.6570 0.5774
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31711972
-V(xc)+E(xc) XCENC = 1.37729092
PAW double counting = 5.42783481 -5.42246014
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59801757
---------------------------------------------------
free energy TOTEN = -11.53247170 eV
energy without entropy = -11.53247170
----------------------------------------- Iteration 3( 17) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.20991E-05 rms(broyden)= 0.20924E-05
rms(prec ) = 0.22860E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5159
3.5568 2.9600 2.6423 2.2721 1.9411 1.5431 1.3452 1.0710 1.0171 1.0171
0.8348 0.6456 0.6844 0.6844 0.5241
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31711936
-V(xc)+E(xc) XCENC = 1.37729256
PAW double counting = 5.42786904 -5.42249445
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59801332
---------------------------------------------------
free energy TOTEN = -11.53246554 eV
energy without entropy = -11.53246554
----------------------------------------- Iteration 3( 18) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.12157E-05 rms(broyden)= 0.12115E-05
rms(prec ) = 0.13193E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5479
3.8607 3.0388 2.6424 2.3174 2.3174 1.6565 1.3845 1.2157 1.1033 0.9886
0.9886 0.8408 0.7912 0.6573 0.5841 0.3792
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31711922
-V(xc)+E(xc) XCENC = 1.37729285
PAW double counting = 5.42787856 -5.42250400
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59801899
---------------------------------------------------
free energy TOTEN = -11.53247081 eV
energy without entropy = -11.53247081
----------------------------------------- Iteration 3( 19) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.12358E-05 rms(broyden)= 0.12339E-05
rms(prec ) = 0.12837E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5191
3.8776 3.0587 2.6518 2.3739 2.3739 1.6992 1.4282 1.3695 1.0654 1.0654
0.8771 0.8771 0.8683 0.7205 0.6422 0.5645 0.3106
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31711860
-V(xc)+E(xc) XCENC = 1.37729291
PAW double counting = 5.42788986 -5.42251533
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59801436
---------------------------------------------------
free energy TOTEN = -11.53246552 eV
energy without entropy = -11.53246552
----------------------------------------- Iteration 3( 20) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.52972E-06 rms(broyden)= 0.52848E-06
rms(prec ) = 0.54264E-06
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4773
3.8769 3.0693 2.7150 2.4133 2.2258 1.7118 1.5259 1.3652 1.0822 1.0822
0.9140 0.9140 0.8454 0.6972 0.6972 0.6315 0.5348 0.2895
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31711847
-V(xc)+E(xc) XCENC = 1.37729282
PAW double counting = 5.42788874 -5.42251418
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59801816
---------------------------------------------------
free energy TOTEN = -11.53246925 eV
energy without entropy = -11.53246925
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 3 : -0.034 0.013 24.086
dielectric tensor component 3 : -0.012 0.005 9.581
--------------------------------------------------------------------------------------------------------
PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (e Angst)
-----------------------------------------------------------------------------
0.10869 -0.00011 0.11090 ( -0.03536 0.00023 -0.02153)
-0.00012 -0.08679 0.05903 ( 0.00023 -0.00147 -0.00111)
0.11092 0.05903 -0.09789 ( -0.02153 -0.00111 -0.02047)
PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (C/m^2)
-----------------------------------------------------------------------------
0.00343 -0.00000 0.00350
-0.00000 -0.00274 0.00186
0.00350 0.00186 -0.00309
POSITION DIRECTION 3 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.51317 5.36919 5.62779 -2.06637 0.10285 -4.08428 ( 0.82156 6.00000)
2.07020 4.67217 2.03869 2.09224 -0.07476 -4.14009 ( 0.82152 6.00000)
5.65357 0.34851 1.49040 -2.06228 -0.04961 -4.15070 ( 0.82156 6.00000)
5.09654 9.69285 5.01949 2.06608 0.05148 -4.15239 ( 0.82155 6.00000)
5.65357 4.67217 1.49040 -2.06538 0.04928 -4.14826 ( 0.82157 6.00000)
5.09654 5.36919 5.01949 2.09406 -0.05613 -4.15155 ( 0.82153 6.00000)
1.51317 9.69285 5.56779 -2.06359 -0.04800 -4.15476 ( 0.82155 6.00000)
2.07020 0.34851 2.03869 2.06253 0.05213 -4.14959 ( 0.82155 6.00000)
7.11856 2.51034 3.98833 0.01979 0.01189 -2.20363 ( 0.82226 6.00000)
3.63155 7.53102 0.45924 -0.01668 -0.01056 -2.21747 ( 0.82231 6.00000)
0.04818 7.53102 3.06986 0.02088 -0.01740 -2.19894 ( 0.82228 6.00000)
3.53519 2.51034 6.59895 -0.01357 -0.00496 -2.21382 ( 0.82229 6.00000)
0.00000 0.00000 3.52909 -0.85191 -1.12057 7.78931 ( -0.29209 12.00000)
3.58337 0.00000 0.00000 0.85321 1.12408 7.79818 ( -0.29207 12.00000)
0.00000 5.02068 3.52909 -0.92371 1.10333 7.77557 ( -0.29467 12.00000)
3.58337 5.02068 0.00000 0.85675 -1.11673 7.73302 ( -0.28970 12.00000)
0.35256 2.51034 0.08055 -0.22136 0.01731 2.72074 ( 1.67365 10.00000)
3.23081 7.53102 3.60964 0.21490 -0.00815 2.74565 ( 1.67343 10.00000)
6.81418 7.53102 6.97764 -0.21283 -0.00900 2.71246 ( 1.67438 10.00000)
3.93593 2.51034 3.44855 0.21774 0.00325 2.72395 ( 1.67371 10.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): 0.00052 -0.00026 0.03338
--------------------------------------------------------------------------------------------------------
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)
------------------------------------------------------
9.967429 0.000988 -0.012111
0.000976 9.758139 0.004623
-0.012079 0.004619 9.580798
------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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)
------------------------------------------------------
9.967429 0.000988 -0.012111
0.000976 9.758139 0.004623
-0.012079 0.004619 9.580798
------------------------------------------------------
PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (e Angst)
XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------
x 0.16227 -0.16995 -0.21721 0.04331 0.05962 0.11946
y 0.00049 -0.01840 0.01837 0.04322 0.05179 0.01471
z 0.10869 -0.08679 -0.09789 -0.00012 0.05903 0.11090
PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (C/m^2)
XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------
x 0.00512 -0.00536 -0.00685 0.00137 0.00188 0.00377
y 0.00002 -0.00058 0.00058 0.00136 0.00163 0.00046
z 0.00343 -0.00274 -0.00309 -0.00000 0.00186 0.00350
BORN EFFECTIVE CHARGES (including local field effects) (in |e|, cummulative output)
---------------------------------------------------------------------------------
ion 1
1 -4.39390 0.10264 -2.04426
2 0.09246 -2.15832 -0.01300
3 -2.06639 0.10286 -4.08595
ion 2
1 -4.42545 0.06371 2.13196
2 0.07044 -2.14273 0.00117
3 2.09221 -0.07475 -4.14176
ion 3
1 -4.39192 -0.04249 -2.12904
2 -0.08743 -2.14595 -0.01673
3 -2.06231 -0.04959 -4.15237
ion 4
1 -4.39446 -0.04816 2.12935
2 -0.07484 -2.14711 -0.00007
3 2.06605 0.05149 -4.15406
ion 5
1 -4.40015 0.04615 -2.13072
2 0.07154 -2.14056 -0.00040
3 -2.06541 0.04929 -4.14993
ion 6
1 -4.35147 0.05175 2.11158
2 0.08325 -2.14521 -0.00730
3 2.09404 -0.05612 -4.15322
ion 7
1 -4.38765 -0.04161 -2.13135
2 -0.07068 -2.14490 0.00016
3 -2.06361 -0.04798 -4.15643
ion 8
1 -4.39572 -0.04951 2.12995
2 -0.07184 -2.14740 -0.00324
3 2.06251 0.05214 -4.15125
ion 9
1 -1.94850 0.00125 -0.20937
2 -0.00477 -6.48375 0.00203
3 0.01977 0.01190 -2.20530
ion 10
1 -1.96120 -0.02179 0.20676
2 0.02131 -6.45894 0.01291
3 -0.01671 -0.01055 -2.21914
ion 11
1 -1.94788 -0.02214 -0.19820
2 0.00446 -6.46016 0.02074
3 0.02086 -0.01739 -2.20061
ion 12
1 -1.95746 0.00113 0.21502
2 -0.00244 -6.44406 -0.00305
3 -0.01360 -0.00494 -2.21549
ion 13
1 8.03896 -0.02982 0.66433
2 -0.06278 8.06626 0.83461
3 -0.85193 -1.12056 7.78764
ion 14
1 8.03655 -0.02899 -0.66856
2 -0.06250 8.04076 -0.82470
3 0.85318 1.12410 7.79651
ion 15
1 7.95801 0.01738 0.61727
2 0.05529 8.06893 -0.83292
3 -0.92374 1.10334 7.77390
ion 16
1 8.10964 0.02869 -0.69982
2 0.04804 8.04603 0.83442
3 0.85673 -1.11672 7.73135
ion 17
1 2.69450 0.01919 -0.21937
2 0.00185 2.70887 -0.00182
3 -0.22138 0.01733 2.71908
ion 18
1 2.69687 -0.01701 0.22805
2 -0.00035 2.69041 0.00421
3 0.21487 -0.00814 2.74398
ion 19
1 2.71650 -0.03114 -0.21710
2 -0.01734 2.70063 -0.00425
3 -0.21286 -0.00899 2.71079
ion 20
1 2.70473 0.00076 0.21355
2 0.00633 2.69722 -0.00277
3 0.21772 0.00326 2.72228
--------------------------------------------------------------------------------------------------------
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 2.110 0.011 3.275
2 1.154 2.111 0.011 3.275
3 1.154 2.111 0.011 3.275
4 1.154 2.111 0.011 3.275
5 1.154 2.110 0.011 3.275
6 1.154 2.111 0.011 3.275
7 1.154 2.111 0.011 3.275
8 1.154 2.111 0.011 3.275
9 1.155 2.115 0.011 3.281
10 1.155 2.115 0.011 3.281
11 1.155 2.115 0.011 3.281
12 1.155 2.116 0.011 3.281
13 2.095 5.990 1.441 9.526
14 2.095 5.990 1.441 9.526
15 2.093 5.987 1.433 9.513
16 2.096 5.993 1.447 9.536
17 2.018 5.843 0.480 8.341
18 2.018 5.842 0.476 8.336
19 2.019 5.844 0.482 8.345
20 2.018 5.842 0.479 8.339
--------------------------------------------------
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): 562.350
User time (sec): 557.567
System time (sec): 4.784
Elapsed time (sec): 575.943
Maximum memory used (kb): 201016.
Average memory used (kb): N/A
Minor page faults: 34816
Major page faults: 63
Voluntary context switches: 192165