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 0.789- 15 2.56 16 2.57 19 3.18 18 3.38 17 3.46
2 0.289 0.465 0.289- 16 2.56 15 2.57 20 3.18 17 3.38 18 3.46
3 0.789 0.035 0.211- 13 2.56 14 2.57 17 3.18 20 3.38 19 3.46
4 0.711 0.965 0.711- 14 2.56 13 2.57 18 3.18 19 3.38 20 3.46
5 0.789 0.465 0.211- 15 2.56 16 2.57 17 3.18 20 3.38 19 3.46
6 0.711 0.535 0.711- 16 2.56 15 2.57 18 3.18 19 3.38 20 3.46
7 0.211 0.965 0.789- 13 2.56 14 2.57 19 3.18 18 3.38 17 3.46
8 0.289 0.035 0.289- 14 2.56 13 2.57 20 3.18 17 3.38 18 3.46
9 0.002 0.250 0.565- 13 2.55 15 2.55 17 3.17 20 3.29
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 1 2.56 5 2.56 2 2.57 6 2.57 18 4.09 20 4.09
16 0.500 0.500 0.000- 10 2.55 12 2.55 2 2.56 6 2.56 5 2.57 1 2.57 17 4.09 19 4.09
17 0.049 0.250 0.011- 9 3.17 5 3.18 3 3.18 12 3.23 2 3.38 8 3.38 7 3.46 1 3.46
14 4.09 16 4.09
18 0.451 0.750 0.511- 10 3.18 6 3.18 4 3.18 11 3.23 1 3.38 7 3.38 2 3.46 8 3.46
13 4.09 15 4.09
19 0.951 0.750 0.989- 11 3.18 7 3.18 1 3.18 10 3.23 6 3.38 4 3.38 3 3.46 5 3.46
14 4.09 16 4.09
20 0.549 0.250 0.489- 12 3.18 8 3.18 2 3.18 9 3.29 5 3.38 3 3.38 6 3.46 4 3.46
13 4.09 15 4.09
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.0581858600
B/A-ratio = 1.0153800314
C/A-ratio = 1.4226542824
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, 7.0581858600)
A2 = ( 7.1667409800, 0.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 10.0413583400, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 2 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
The point group associated with its full space group is C_1h.
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 2 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
The point group associated with its full space group is C_1h.
Subroutine INISYM returns: Found 2 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 507.9340
direct lattice vectors reciprocal lattice vectors
7.166740980 0.000000000 0.000000000 0.139533437 0.000000000 0.000000000
0.000000000 10.041358340 0.000000000 0.000000000 0.099588120 0.000000000
0.000000000 0.000000000 7.058185860 0.000000000 0.000000000 0.141679465
length of vectors
7.166740980 10.041358340 7.058185860 0.139533437 0.099588120 0.141679465
position of ions in fractional coordinates (direct lattice)
0.211137500 0.534707350 0.788841000
0.288862500 0.465292650 0.288841000
0.788862500 0.034707350 0.211159000
0.711137500 0.965292650 0.711159000
0.788862500 0.465292650 0.211159000
0.711137500 0.534707350 0.711159000
0.211137500 0.965292650 0.788841000
0.288862500 0.034707350 0.288841000
0.001648940 0.250000000 0.565064560
0.506723060 0.750000000 0.065064560
0.006723060 0.750000000 0.434935440
0.493276940 0.250000000 0.934935440
0.000000000 0.000000000 0.500000000
0.500000000 0.000000000 0.000000000
0.000000000 0.500000000 0.500000000
0.500000000 0.500000000 0.000000000
0.049194470 0.250000000 0.011411640
0.450805530 0.750000000 0.511411640
0.950805530 0.750000000 0.988588360
0.549194470 0.250000000 0.488588360
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 4 3 4
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.034883359 0.000000000 0.000000000 0.250000000 0.000000000 0.000000000
0.000000000 0.033196040 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.035419866 0.000000000 0.000000000 0.250000000
Length of vectors
0.034883359 0.033196040 0.035419866
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 20 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.250000 0.000000 0.000000 2.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.333333 0.000000 2.000000
0.250000 0.333333 0.000000 4.000000
0.500000 0.333333 0.000000 2.000000
0.000000 0.000000 0.250000 2.000000
0.250000 0.000000 0.250000 2.000000
-0.250000 0.000000 0.250000 2.000000
0.500000 0.000000 0.250000 2.000000
0.000000 0.333333 0.250000 4.000000
0.250000 0.333333 0.250000 4.000000
-0.250000 -0.333333 0.250000 4.000000
0.500000 0.333333 0.250000 4.000000
0.000000 0.000000 0.500000 1.000000
0.250000 0.000000 0.500000 2.000000
0.500000 0.000000 0.500000 1.000000
0.000000 0.333333 0.500000 2.000000
0.250000 0.333333 0.500000 4.000000
0.500000 0.333333 0.500000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.034883 0.000000 0.000000 2.000000
0.069767 0.000000 0.000000 1.000000
0.000000 0.033196 0.000000 2.000000
0.034883 0.033196 0.000000 4.000000
0.069767 0.033196 0.000000 2.000000
0.000000 0.000000 0.035420 2.000000
0.034883 0.000000 0.035420 2.000000
-0.034883 0.000000 0.035420 2.000000
0.069767 0.000000 0.035420 2.000000
0.000000 0.033196 0.035420 4.000000
0.034883 0.033196 0.035420 4.000000
-0.034883 -0.033196 0.035420 4.000000
0.069767 0.033196 0.035420 4.000000
0.000000 0.000000 0.070840 1.000000
0.034883 0.000000 0.070840 2.000000
0.069767 0.000000 0.070840 1.000000
0.000000 0.033196 0.070840 2.000000
0.034883 0.033196 0.070840 4.000000
0.069767 0.033196 0.070840 2.000000
Subroutine IBZKPT_HF returns following result:
==============================================
Found 48 k-points in 1st BZ
the following 48 k-points will be used (e.g. in the exchange kernel)
Following reciprocal coordinates: # in IRBZ
0.000000 0.000000 0.000000 0.02083333 1 t-inv F
0.250000 0.000000 0.000000 0.02083333 2 t-inv F
0.500000 0.000000 0.000000 0.02083333 3 t-inv F
0.000000 0.333333 0.000000 0.02083333 4 t-inv F
0.250000 0.333333 0.000000 0.02083333 5 t-inv F
0.500000 0.333333 0.000000 0.02083333 6 t-inv F
0.000000 0.000000 0.250000 0.02083333 7 t-inv F
0.250000 0.000000 0.250000 0.02083333 8 t-inv F
-0.250000 0.000000 0.250000 0.02083333 9 t-inv F
0.500000 0.000000 0.250000 0.02083333 10 t-inv F
0.000000 0.333333 0.250000 0.02083333 11 t-inv F
0.250000 0.333333 0.250000 0.02083333 12 t-inv F
-0.250000 -0.333333 0.250000 0.02083333 13 t-inv F
0.500000 0.333333 0.250000 0.02083333 14 t-inv F
0.000000 0.000000 0.500000 0.02083333 15 t-inv F
0.250000 0.000000 0.500000 0.02083333 16 t-inv F
0.500000 0.000000 0.500000 0.02083333 17 t-inv F
0.000000 0.333333 0.500000 0.02083333 18 t-inv F
0.250000 0.333333 0.500000 0.02083333 19 t-inv F
0.500000 0.333333 0.500000 0.02083333 20 t-inv F
0.000000 -0.333333 0.000000 0.02083333 4 t-inv F
0.250000 -0.333333 0.000000 0.02083333 5 t-inv F
0.500000 -0.333333 0.000000 0.02083333 6 t-inv F
0.000000 -0.333333 0.250000 0.02083333 11 t-inv F
0.250000 -0.333333 0.250000 0.02083333 12 t-inv F
-0.250000 0.333333 0.250000 0.02083333 13 t-inv F
0.500000 -0.333333 0.250000 0.02083333 14 t-inv F
0.000000 -0.333333 0.500000 0.02083333 18 t-inv F
0.250000 -0.333333 0.500000 0.02083333 19 t-inv F
0.500000 -0.333333 0.500000 0.02083333 20 t-inv F
-0.250000 0.000000 0.000000 0.02083333 2 t-inv T
-0.250000 -0.333333 0.000000 0.02083333 5 t-inv T
-0.250000 0.333333 0.000000 0.02083333 5 t-inv T
0.000000 0.000000 -0.250000 0.02083333 7 t-inv T
-0.250000 0.000000 -0.250000 0.02083333 8 t-inv T
0.250000 0.000000 -0.250000 0.02083333 9 t-inv T
-0.500000 0.000000 -0.250000 0.02083333 10 t-inv T
0.000000 -0.333333 -0.250000 0.02083333 11 t-inv T
0.000000 0.333333 -0.250000 0.02083333 11 t-inv T
-0.250000 -0.333333 -0.250000 0.02083333 12 t-inv T
-0.250000 0.333333 -0.250000 0.02083333 12 t-inv T
0.250000 0.333333 -0.250000 0.02083333 13 t-inv T
0.250000 -0.333333 -0.250000 0.02083333 13 t-inv T
-0.500000 -0.333333 -0.250000 0.02083333 14 t-inv T
-0.500000 0.333333 -0.250000 0.02083333 14 t-inv T
-0.250000 0.000000 -0.500000 0.02083333 16 t-inv T
-0.250000 -0.333333 -0.500000 0.02083333 19 t-inv T
-0.250000 0.333333 -0.500000 0.02083333 19 t-inv T
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 20 k-points in BZ NKDIM = 20 number of bands NBANDS= 128
number of dos NEDOS = 301 number of ions NIONS = 20
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 31360
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 4064
dimension x,y,z NGX = 28 NGY = 40 NGZ = 28
dimension x,y,z NGXF= 56 NGYF= 80 NGZF= 56
support grid NGXF= 56 NGYF= 80 NGZF= 56
ions per type = 12 4 4
NGX,Y,Z is equivalent to a cutoff of 6.50, 6.62, 6.60 a.u.
NGXF,Y,Z is equivalent to a cutoff of 12.99, 13.24, 13.19 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 258.7 eV 19.01 Ry 4.36 a.u. 9.40 13.17 9.26*2*pi/ulx,y,z
ENINI = 258.7 initial cutoff
ENAUG = 461.3 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-05 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.117E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 32.07 91.22137.33
Ionic Valenz
ZVAL = 6.00 12.00 10.00
Atomic Wigner-Seitz radii
RWIGS = 1.02 1.45 1.98
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 160.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 0; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.20E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 25.40 171.39
Fermi-wavevector in a.u.,A,eV,Ry = 1.113899 2.104964 16.881708 1.240771
Thomas-Fermi vector in A = 2.250488
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= T determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 48
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Gauss-broadening in eV SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 258.69
volume of cell : 507.93
direct lattice vectors reciprocal lattice vectors
7.166740980 0.000000000 0.000000000 0.139533437 0.000000000 0.000000000
0.000000000 10.041358340 0.000000000 0.000000000 0.099588120 0.000000000
0.000000000 0.000000000 7.058185860 0.000000000 0.000000000 0.141679465
length of vectors
7.166740980 10.041358340 7.058185860 0.139533437 0.099588120 0.141679465
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.021
0.03488336 0.00000000 0.00000000 0.042
0.06976672 0.00000000 0.00000000 0.021
0.00000000 0.03319604 0.00000000 0.042
0.03488336 0.03319604 0.00000000 0.083
0.06976672 0.03319604 0.00000000 0.042
0.00000000 0.00000000 0.03541987 0.042
0.03488336 0.00000000 0.03541987 0.042
-0.03488336 0.00000000 0.03541987 0.042
0.06976672 0.00000000 0.03541987 0.042
0.00000000 0.03319604 0.03541987 0.083
0.03488336 0.03319604 0.03541987 0.083
-0.03488336 -0.03319604 0.03541987 0.083
0.06976672 0.03319604 0.03541987 0.083
0.00000000 0.00000000 0.07083973 0.021
0.03488336 0.00000000 0.07083973 0.042
0.06976672 0.00000000 0.07083973 0.021
0.00000000 0.03319604 0.07083973 0.042
0.03488336 0.03319604 0.07083973 0.083
0.06976672 0.03319604 0.07083973 0.042
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.021
0.25000000 0.00000000 0.00000000 0.042
0.50000000 0.00000000 0.00000000 0.021
0.00000000 0.33333333 0.00000000 0.042
0.25000000 0.33333333 0.00000000 0.083
0.50000000 0.33333333 0.00000000 0.042
0.00000000 0.00000000 0.25000000 0.042
0.25000000 0.00000000 0.25000000 0.042
-0.25000000 0.00000000 0.25000000 0.042
0.50000000 0.00000000 0.25000000 0.042
0.00000000 0.33333333 0.25000000 0.083
0.25000000 0.33333333 0.25000000 0.083
-0.25000000 -0.33333333 0.25000000 0.083
0.50000000 0.33333333 0.25000000 0.083
0.00000000 0.00000000 0.50000000 0.021
0.25000000 0.00000000 0.50000000 0.042
0.50000000 0.00000000 0.50000000 0.021
0.00000000 0.33333333 0.50000000 0.042
0.25000000 0.33333333 0.50000000 0.083
0.50000000 0.33333333 0.50000000 0.042
position of ions in fractional coordinates (direct lattice)
0.21113750 0.53470735 0.78884100
0.28886250 0.46529265 0.28884100
0.78886250 0.03470735 0.21115900
0.71113750 0.96529265 0.71115900
0.78886250 0.46529265 0.21115900
0.71113750 0.53470735 0.71115900
0.21113750 0.96529265 0.78884100
0.28886250 0.03470735 0.28884100
0.00164894 0.25000000 0.56506456
0.50672306 0.75000000 0.06506456
0.00672306 0.75000000 0.43493544
0.49327694 0.25000000 0.93493544
0.00000000 0.00000000 0.50000000
0.50000000 0.00000000 0.00000000
0.00000000 0.50000000 0.50000000
0.50000000 0.50000000 0.00000000
0.04919447 0.25000000 0.01141164
0.45080553 0.75000000 0.51141164
0.95080553 0.75000000 0.98858836
0.54919447 0.25000000 0.48858836
position of ions in cartesian coordinates (Angst):
1.51316777 5.36918811 5.56778639
2.07020272 4.67217023 2.03869346
5.65357321 0.34850894 1.49039947
5.09653826 9.69284940 5.01949240
5.65357321 4.67217023 1.49039947
5.09653826 5.36918811 5.01949240
1.51316777 9.69284940 5.56778639
2.07020272 0.34850894 2.03869346
0.01181753 2.51033959 3.98833069
3.63155292 7.53101875 0.45923776
0.04818243 7.53101875 3.06985517
3.53518806 2.51033959 6.59894810
0.00000000 0.00000000 3.52909293
3.58337049 0.00000000 0.00000000
0.00000000 5.02067917 3.52909293
3.58337049 5.02067917 0.00000000
0.35256402 2.51033959 0.08054548
3.23080647 7.53101875 3.60963841
6.81417696 7.53101875 6.97764038
3.93593451 2.51033959 3.44854745
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 4831
k-point 2 : 0.2500 0.0000 0.0000 plane waves: 4797
k-point 3 : 0.5000 0.0000 0.0000 plane waves: 4778
k-point 4 : 0.0000 0.3333 0.0000 plane waves: 4806
k-point 5 : 0.2500 0.3333 0.0000 plane waves: 4800
k-point 6 : 0.5000 0.3333 0.0000 plane waves: 4806
k-point 7 : 0.0000 0.0000 0.2500 plane waves: 4789
k-point 8 : 0.2500 0.0000 0.2500 plane waves: 4804
k-point 9 : -0.2500 0.0000 0.2500 plane waves: 4804
k-point 10 : 0.5000 0.0000 0.2500 plane waves: 4780
k-point 11 : 0.0000 0.3333 0.2500 plane waves: 4804
k-point 12 : 0.2500 0.3333 0.2500 plane waves: 4798
k-point 13 : -0.2500-0.3333 0.2500 plane waves: 4798
k-point 14 : 0.5000 0.3333 0.2500 plane waves: 4788
k-point 15 : 0.0000 0.0000 0.5000 plane waves: 4806
k-point 16 : 0.2500 0.0000 0.5000 plane waves: 4798
k-point 17 : 0.5000 0.0000 0.5000 plane waves: 4804
k-point 18 : 0.0000 0.3333 0.5000 plane waves: 4814
k-point 19 : 0.2500 0.3333 0.5000 plane waves: 4790
k-point 20 : 0.5000 0.3333 0.5000 plane waves: 4800
maximum and minimum number of plane-waves per node : 4831 4778
maximum number of plane-waves: 4831
maximum index in each direction:
IXMAX= 9 IYMAX= 13 IZMAX= 9
IXMIN= -9 IYMIN= -13 IZMIN= -9
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 40 to avoid them
WARNING: aliasing errors must be expected set NGY to 54 to avoid them
WARNING: aliasing errors must be expected set NGZ to 40 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 79041. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 43581. kBytes
fftplans : 307. kBytes
grid : 1566. kBytes
one-center: 311. kBytes
wavefun : 3276. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 19 NGY = 27 NGZ = 19
(NGX = 56 NGY = 80 NGZ = 56)
gives a total of 9747 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 160.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 270 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.222
Maximum number of real-space cells 3x 2x 3
Maximum number of reciprocal cells 3x 3x 2
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5120
total energy-change (2. order) : 0.6048594E+03 (-0.5417916E+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 = -9041.34038029
-Hartree energ DENC = -2176.16985166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.34901202
PAW double counting = 8695.42488641 -8570.76087583
entropy T*S EENTRO = -0.00770471
eigenvalues EBANDS = -575.49428845
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 604.85941926 eV
energy without entropy = 604.86712396 energy(sigma->0) = 604.86327161
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7616
total energy-change (2. order) :-0.7040273E+03 (-0.6936039E+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 = -9041.34038029
-Hartree energ DENC = -2176.16985166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.34901202
PAW double counting = 8695.42488641 -8570.76087583
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1279.52927883
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.16786642 eV
energy without entropy = -99.16786642 energy(sigma->0) = -99.16786642
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10048
total energy-change (2. order) :-0.4009303E+02 (-0.4003450E+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 = -9041.34038029
-Hartree energ DENC = -2176.16985166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.34901202
PAW double counting = 8695.42488641 -8570.76087583
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1319.62231023
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.26089782 eV
energy without entropy = -139.26089782 energy(sigma->0) = -139.26089782
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7104
total energy-change (2. order) :-0.3528202E+00 (-0.3527934E+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 = -9041.34038029
-Hartree energ DENC = -2176.16985166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.34901202
PAW double counting = 8695.42488641 -8570.76087583
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1319.97513043
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.61371802 eV
energy without entropy = -139.61371802 energy(sigma->0) = -139.61371802
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8704
total energy-change (2. order) :-0.6092951E-02 (-0.6092887E-02)
number of electron 160.0000234 magnetization
augmentation part -16.1291476 magnetization
Broyden mixing:
rms(total) = 0.31137E+01 rms(broyden)= 0.31134E+01
rms(prec ) = 0.36130E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9041.34038029
-Hartree energ DENC = -2176.16985166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.34901202
PAW double counting = 8695.42488641 -8570.76087583
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1319.98122338
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.61981097 eV
energy without entropy = -139.61981097 energy(sigma->0) = -139.61981097
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6208
total energy-change (2. order) : 0.1189663E+02 (-0.3270443E+01)
number of electron 160.0000220 magnetization
augmentation part -15.2605333 magnetization
Broyden mixing:
rms(total) = 0.15965E+01 rms(broyden)= 0.15963E+01
rms(prec ) = 0.16426E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4364
1.4364
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9041.34038029
-Hartree energ DENC = -2113.71304018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 447.02246345
PAW double counting = 10936.16800007 -10826.89117816
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1355.82767034
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.72318370 eV
energy without entropy = -127.72318370 energy(sigma->0) = -127.72318370
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8704
total energy-change (2. order) :-0.3441768E-01 (-0.2657528E+00)
number of electron 160.0000214 magnetization
augmentation part -15.3005883 magnetization
Broyden mixing:
rms(total) = 0.87368E+00 rms(broyden)= 0.87356E+00
rms(prec ) = 0.89936E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8323
1.2141 2.4505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9041.34038029
-Hartree energ DENC = -2103.85204960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 447.61350828
PAW double counting = 13425.79333998 -13319.38547981
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1363.44516170
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.75760138 eV
energy without entropy = -127.75760138 energy(sigma->0) = -127.75760138
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6144
total energy-change (2. order) :-0.6718762E-01 (-0.8360791E-01)
number of electron 160.0000215 magnetization
augmentation part -15.4876320 magnetization
Broyden mixing:
rms(total) = 0.15329E+00 rms(broyden)= 0.15323E+00
rms(prec ) = 0.20869E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4969
2.3751 1.0579 1.0579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9041.34038029
-Hartree energ DENC = -2116.39957179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.70543319
PAW double counting = 16306.21728435 -16196.48370314
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1355.38247307
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.82478900 eV
energy without entropy = -127.82478900 energy(sigma->0) = -127.82478900
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7360
total energy-change (2. order) : 0.5299393E-01 (-0.2986558E-01)
number of electron 160.0000214 magnetization
augmentation part -15.3717429 magnetization
Broyden mixing:
rms(total) = 0.48363E-01 rms(broyden)= 0.48338E-01
rms(prec ) = 0.58975E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4001
2.2621 1.3698 0.9842 0.9842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9041.34038029
-Hartree energ DENC = -2111.44743629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.73059444
PAW double counting = 16156.01944503 -16047.32602608
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1359.26661362
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.77179507 eV
energy without entropy = -127.77179507 energy(sigma->0) = -127.77179507
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6912
total energy-change (2. order) :-0.3972157E-03 (-0.1865437E-02)
number of electron 160.0000214 magnetization
augmentation part -15.3991885 magnetization
Broyden mixing:
rms(total) = 0.21975E-01 rms(broyden)= 0.21969E-01
rms(prec ) = 0.27645E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5676
2.6500 2.2771 1.0559 1.0559 0.7992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9041.34038029
-Hartree energ DENC = -2113.80831915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.80989745
PAW double counting = 16084.96113037 -15975.84277442
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1357.41036799
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.77219228 eV
energy without entropy = -127.77219228 energy(sigma->0) = -127.77219228
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7424
total energy-change (2. order) :-0.1967242E-02 (-0.2911926E-03)
number of electron 160.0000214 magnetization
augmentation part -15.3937235 magnetization
Broyden mixing:
rms(total) = 0.13268E-01 rms(broyden)= 0.13267E-01
rms(prec ) = 0.15461E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4943
2.5624 2.3209 1.2472 1.0729 0.8812 0.8812
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9041.34038029
-Hartree energ DENC = -2115.15859660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.94312235
PAW double counting = 16103.32966520 -15993.90310884
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.50348309
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.77415953 eV
energy without entropy = -127.77415953 energy(sigma->0) = -127.77415953
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7616
total energy-change (2. order) : 0.7207106E-04 (-0.6806905E-04)
number of electron 160.0000214 magnetization
augmentation part -15.3869461 magnetization
Broyden mixing:
rms(total) = 0.35596E-02 rms(broyden)= 0.35583E-02
rms(prec ) = 0.39129E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5579
2.6270 2.6270 1.4367 1.4367 0.9797 0.9797 0.8185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9041.34038029
-Hartree energ DENC = -2114.79514421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.93508303
PAW double counting = 16092.74474060 -15983.41041425
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.76659408
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.77408745 eV
energy without entropy = -127.77408745 energy(sigma->0) = -127.77408745
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7552
total energy-change (2. order) :-0.4972222E-04 (-0.8740342E-05)
number of electron 160.0000214 magnetization
augmentation part -15.3883472 magnetization
Broyden mixing:
rms(total) = 0.29357E-02 rms(broyden)= 0.29356E-02
rms(prec ) = 0.35408E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5384
2.8791 2.2938 1.8970 1.2544 1.2544 0.8859 0.9215 0.9215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9041.34038029
-Hartree energ DENC = -2114.91186466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.93908394
PAW double counting = 16078.86779143 -15969.53288644
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.65450291
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.77413718 eV
energy without entropy = -127.77413718 energy(sigma->0) = -127.77413718
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7488
total energy-change (2. order) : 0.2747174E-05 (-0.5603814E-05)
number of electron 160.0000214 magnetization
augmentation part -15.3868213 magnetization
Broyden mixing:
rms(total) = 0.67798E-03 rms(broyden)= 0.67769E-03
rms(prec ) = 0.81629E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5772
3.0468 2.5635 1.7150 1.6385 1.2575 1.2575 0.9012 0.9076 0.9076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9041.34038029
-Hartree energ DENC = -2114.82394722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.94060594
PAW double counting = 16085.27408131 -15975.96376865
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.71934727
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.77413443 eV
energy without entropy = -127.77413443 energy(sigma->0) = -127.77413443
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7488
total energy-change (2. order) :-0.1375502E-06 (-0.5137989E-06)
number of electron 160.0000214 magnetization
augmentation part -15.3868213 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9041.34038029
-Hartree energ DENC = -2114.85362014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.94158216
PAW double counting = 16083.96544494 -15974.65323605
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.69254694
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.77413457 eV
energy without entropy = -127.77413457 energy(sigma->0) = -127.77413457
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9698 1.0638 1.2192
(the norm of the test charge is 1.0000)
1 -86.4140 2 -86.4137 3 -86.4245 4 -86.4259 5 -86.4245
6 -86.4259 7 -86.4140 8 -86.4137 9 -86.4339 10 -86.4338
11 -86.4343 12 -86.4357 13 -80.3293 14 -80.3301 15 -80.3293
16 -80.3301 17 -35.0136 18 -35.0189 19 -35.0184 20 -35.0428
E-fermi : 3.9386 XC(G=0): -9.4185 alpha+bet :-11.1188
Fermi energy: 3.9385954503
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -45.3171 2.00000
2 -45.3168 2.00000
3 -45.3162 2.00000
4 -45.3160 2.00000
5 -23.3740 2.00000
6 -23.3713 2.00000
7 -23.3687 2.00000
8 -23.3681 2.00000
9 -23.3593 2.00000
10 -23.3592 2.00000
11 -23.3551 2.00000
12 -23.3538 2.00000
13 -23.3530 2.00000
14 -23.3522 2.00000
15 -23.3435 2.00000
16 -23.3428 2.00000
17 -22.8328 2.00000
18 -22.8148 2.00000
19 -22.8081 2.00000
20 -22.8047 2.00000
21 -8.9223 2.00000
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44 -6.8907 2.00000
45 -0.0613 2.00000
46 -0.0573 2.00000
47 0.1160 2.00000
48 0.1182 2.00000
49 0.5478 2.00000
50 0.5542 2.00000
51 0.5949 2.00000
52 0.6032 2.00000
53 0.9180 2.00000
54 0.9238 2.00000
55 1.1394 2.00000
56 1.1434 2.00000
57 1.1865 2.00000
58 1.1932 2.00000
59 1.2629 2.00000
60 1.2662 2.00000
61 1.4522 2.00000
62 1.4556 2.00000
63 1.5014 2.00000
64 1.5027 2.00000
65 1.8429 2.00000
66 1.8505 2.00000
67 2.1806 2.00000
68 2.1829 2.00000
69 2.6099 2.00000
70 2.6152 2.00000
71 2.6954 2.00000
72 2.6986 2.00000
73 2.7964 2.00000
74 2.8006 2.00000
75 2.9769 2.00000
76 2.9835 2.00000
77 3.0713 2.00000
78 3.0759 2.00000
79 3.4181 2.00000
80 3.4228 2.00000
81 5.4715 0.00000
82 5.4754 0.00000
83 6.0972 0.00000
84 6.1044 0.00000
85 6.1707 0.00000
86 6.1757 0.00000
87 6.3420 0.00000
88 6.3496 0.00000
89 6.4229 0.00000
90 6.4280 0.00000
91 6.5778 0.00000
92 6.5840 0.00000
93 7.7166 0.00000
94 7.7196 0.00000
95 7.9886 0.00000
96 7.9919 0.00000
97 8.2313 0.00000
98 8.2384 0.00000
99 8.5169 0.00000
100 8.5231 0.00000
101 8.7387 0.00000
102 8.7603 0.00000
103 8.8465 0.00000
104 8.8571 0.00000
105 9.0758 0.00000
106 9.0815 0.00000
107 9.3444 0.00000
108 9.3553 0.00000
109 9.4562 0.00000
110 9.4647 0.00000
111 9.5592 0.00000
112 9.5653 0.00000
113 9.8530 0.00000
114 9.8621 0.00000
115 10.0498 0.00000
116 10.0573 0.00000
117 10.2137 0.00000
118 10.2241 0.00000
119 10.3918 0.00000
120 10.4042 0.00000
121 11.1606 0.00000
122 11.1739 0.00000
123 11.4564 0.00000
124 11.4668 0.00000
125 11.7330 0.00000
126 11.7574 0.00000
127 11.8960 0.00000
128 11.9062 0.00000
k-point 20 : 0.5000 0.3333 0.5000
band No. band energies occupation
1 -45.3169 2.00000
2 -45.3167 2.00000
3 -45.3162 2.00000
4 -45.3160 2.00000
5 -23.3690 2.00000
6 -23.3684 2.00000
7 -23.3660 2.00000
8 -23.3658 2.00000
9 -23.3657 2.00000
10 -23.3653 2.00000
11 -23.3592 2.00000
12 -23.3583 2.00000
13 -23.3465 2.00000
14 -23.3464 2.00000
15 -23.3461 2.00000
16 -23.3460 2.00000
17 -22.8314 2.00000
18 -22.8107 2.00000
19 -22.8103 2.00000
20 -22.8060 2.00000
21 -8.8682 2.00000
22 -8.8623 2.00000
23 -8.6791 2.00000
24 -8.6731 2.00000
25 -8.4246 2.00000
26 -8.4167 2.00000
27 -8.2491 2.00000
28 -8.2417 2.00000
29 -8.0560 2.00000
30 -8.0546 2.00000
31 -8.0367 2.00000
32 -8.0358 2.00000
33 -7.5687 2.00000
34 -7.5667 2.00000
35 -7.4631 2.00000
36 -7.4566 2.00000
37 -7.2604 2.00000
38 -7.2563 2.00000
39 -7.1450 2.00000
40 -7.1386 2.00000
41 -6.9242 2.00000
42 -6.9122 2.00000
43 -6.9082 2.00000
44 -6.9050 2.00000
45 -0.1425 2.00000
46 -0.1390 2.00000
47 0.0002 2.00000
48 0.0024 2.00000
49 0.3783 2.00000
50 0.3816 2.00000
51 0.5405 2.00000
52 0.5458 2.00000
53 0.9733 2.00000
54 0.9856 2.00000
55 1.0139 2.00000
56 1.0296 2.00000
57 1.2846 2.00000
58 1.2906 2.00000
59 1.4125 2.00000
60 1.4147 2.00000
61 1.6598 2.00000
62 1.6609 2.00000
63 1.8157 2.00000
64 1.8191 2.00000
65 1.9300 2.00000
66 1.9321 2.00000
67 2.2115 2.00000
68 2.2155 2.00000
69 2.3133 2.00000
70 2.3179 2.00000
71 2.5149 2.00000
72 2.5160 2.00000
73 2.8278 2.00000
74 2.8296 2.00000
75 2.8570 2.00000
76 2.8636 2.00000
77 2.9722 2.00000
78 2.9783 2.00000
79 3.4503 2.00000
80 3.4521 2.00000
81 5.3298 0.00000
82 5.3335 0.00000
83 6.1036 0.00000
84 6.1106 0.00000
85 6.1209 0.00000
86 6.1290 0.00000
87 6.2669 0.00000
88 6.2757 0.00000
89 6.6768 0.00000
90 6.6773 0.00000
91 6.7521 0.00000
92 6.7564 0.00000
93 7.5972 0.00000
94 7.5984 0.00000
95 7.7905 0.00000
96 7.7956 0.00000
97 8.4469 0.00000
98 8.4490 0.00000
99 8.5828 0.00000
100 8.5981 0.00000
101 8.8046 0.00000
102 8.8113 0.00000
103 9.0098 0.00000
104 9.0190 0.00000
105 9.1772 0.00000
106 9.1872 0.00000
107 9.3106 0.00000
108 9.3187 0.00000
109 9.3392 0.00000
110 9.3487 0.00000
111 9.8077 0.00000
112 9.8090 0.00000
113 10.0159 0.00000
114 10.0257 0.00000
115 10.1261 0.00000
116 10.1516 0.00000
117 10.3563 0.00000
118 10.3827 0.00000
119 10.4635 0.00000
120 10.4712 0.00000
121 11.3788 0.00000
122 11.3983 0.00000
123 11.4722 0.00000
124 11.4815 0.00000
125 11.4856 0.00000
126 11.5244 0.00000
127 11.7609 0.00000
128 11.7778 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
39.527 45.394 -0.002 -0.002 0.002 -0.002 -0.002 0.002
45.394 52.134 -0.002 -0.002 0.002 -0.002 -0.003 0.002
-0.002 -0.002 8.262 -0.000 -0.000 11.200 -0.001 -0.000
-0.002 -0.002 -0.000 8.266 0.004 -0.001 11.204 0.005
0.002 0.002 -0.000 0.004 8.266 -0.000 0.005 11.205
-0.002 -0.002 11.200 -0.001 -0.000 15.201 -0.001 -0.000
-0.002 -0.003 -0.001 11.204 0.005 -0.001 15.207 0.006
0.002 0.002 -0.000 0.005 11.205 -0.000 0.006 15.208
total augmentation occupancy for first ion, spin component: 1
9.160 -4.929 -0.144 -0.249 0.130 0.055 0.100 -0.047
-4.929 3.031 0.128 0.216 -0.116 -0.045 -0.080 0.038
-0.144 0.128 3.789 -0.002 -0.031 -1.052 0.010 0.013
-0.249 0.216 -0.002 4.338 0.552 0.010 -1.353 -0.303
0.130 -0.116 -0.031 0.552 4.357 0.013 -0.303 -1.365
0.055 -0.045 -1.052 0.010 0.013 0.314 -0.004 -0.006
0.100 -0.080 0.010 -1.353 -0.303 -0.004 0.450 0.137
-0.047 0.038 0.013 -0.303 -1.365 -0.006 0.137 0.456
------------------------ 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 -3055.24875 -2953.28979 -3032.82753 0.00000 0.00000 0.48797
Hartree 684.55962 738.66731 691.62238 0.00000 -0.00000 0.86959
E(xc) -591.86720 -591.67807 -591.79912 -0.00000 0.00000 -0.00615
Local -504.11794 -660.61063 -533.38048 0.00000 0.00000 -1.29015
n-local 708.30258 709.73990 709.48585 -0.13108 -0.05194 0.01733
augment -226.20078 -226.22762 -226.49401 0.00000 0.00000 0.00273
Kinetic 2417.11417 2416.28403 2415.84653 0.09211 -0.05907 -0.19150
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.1951792 -1.8517362 -2.2832410 0.0000000 0.0000000 -0.1101715
in kB -6.9242587 -5.8409359 -7.2020325 0.0000000 0.0000000 -0.3475143
external PRESSURE = -6.6557424 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 258.69
volume of cell : 507.93
direct lattice vectors reciprocal lattice vectors
7.166740980 0.000000000 0.000000000 0.139533437 0.000000000 0.000000000
0.000000000 10.041358340 0.000000000 0.000000000 0.099588120 0.000000000
0.000000000 0.000000000 7.058185860 0.000000000 0.000000000 0.141679465
length of vectors
7.166740980 10.041358340 7.058185860 0.139533437 0.099588120 0.141679465
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.124E+02 -.132E+02 -.191E+02 -.126E+02 0.134E+02 0.192E+02 0.253E+00 -.226E+00 -.104E+00 0.118E-03 -.216E-03 -.165E-03
-.127E+02 0.120E+02 -.184E+02 0.129E+02 -.123E+02 0.185E+02 -.244E+00 0.288E+00 -.123E+00 -.157E-03 0.278E-03 -.148E-03
-.123E+02 -.131E+02 0.185E+02 0.125E+02 0.133E+02 -.186E+02 -.256E+00 -.223E+00 0.123E+00 -.123E-03 -.263E-03 0.174E-03
0.121E+02 0.120E+02 0.191E+02 -.123E+02 -.122E+02 -.192E+02 0.261E+00 0.281E+00 0.107E+00 0.172E-03 0.240E-03 0.131E-03
-.123E+02 0.131E+02 0.185E+02 0.125E+02 -.133E+02 -.186E+02 -.256E+00 0.223E+00 0.123E+00 -.123E-03 0.263E-03 0.174E-03
0.121E+02 -.120E+02 0.191E+02 -.123E+02 0.122E+02 -.192E+02 0.261E+00 -.281E+00 0.107E+00 0.172E-03 -.240E-03 0.131E-03
0.124E+02 0.132E+02 -.191E+02 -.126E+02 -.134E+02 0.192E+02 0.253E+00 0.226E+00 -.104E+00 0.118E-03 0.216E-03 -.165E-03
-.127E+02 -.120E+02 -.184E+02 0.129E+02 0.123E+02 0.185E+02 -.244E+00 -.288E+00 -.123E+00 -.157E-03 -.278E-03 -.148E-03
-.122E+02 0.168E-12 -.294E+02 0.124E+02 0.482E-13 0.296E+02 -.317E+00 0.000E+00 -.275E+00 -.319E-04 -.770E-13 -.125E-03
0.124E+02 -.466E-12 -.300E+02 -.125E+02 0.288E-14 0.303E+02 0.690E-01 0.000E+00 -.254E+00 -.521E-04 0.938E-14 -.112E-03
0.127E+02 0.578E-12 0.300E+02 -.128E+02 0.506E-14 -.303E+02 0.775E-01 0.000E+00 0.247E+00 -.707E-04 0.207E-13 0.128E-03
-.135E+02 0.913E-12 0.300E+02 0.136E+02 -.266E-14 -.302E+02 -.470E-01 0.000E+00 0.243E+00 0.949E-04 -.616E-13 0.125E-03
0.326E+01 0.873E-01 0.193E-01 -.320E+01 -.761E-01 -.137E-01 -.355E-01 -.782E-02 -.151E-02 -.452E-04 -.748E-04 -.518E-05
-.798E+00 -.107E-01 0.159E-01 0.756E+00 0.719E-02 -.284E-02 0.104E-01 0.143E-02 -.459E-02 0.265E-04 -.382E-04 0.424E-05
0.326E+01 -.873E-01 0.193E-01 -.320E+01 0.761E-01 -.137E-01 -.355E-01 0.782E-02 -.151E-02 -.452E-04 0.748E-04 -.518E-05
-.798E+00 0.107E-01 0.159E-01 0.756E+00 -.719E-02 -.284E-02 0.104E-01 -.143E-02 -.459E-02 0.265E-04 0.382E-04 0.424E-05
0.332E+02 0.925E-13 0.126E+02 -.328E+02 -.920E-14 -.126E+02 -.403E+00 0.000E+00 -.685E-01 -.107E-03 -.881E-13 -.151E-03
-.319E+02 0.328E-12 0.130E+02 0.315E+02 0.463E-14 -.129E+02 0.388E+00 0.000E+00 -.780E-01 0.677E-04 0.725E-13 -.177E-03
-.313E+02 0.124E-11 -.130E+02 0.309E+02 0.227E-13 0.129E+02 0.368E+00 0.000E+00 0.837E-01 0.511E-04 0.714E-13 0.169E-03
0.267E+02 0.125E-11 -.134E+02 -.264E+02 -.324E-13 0.133E+02 -.249E+00 0.000E+00 0.103E+00 0.158E-04 -.805E-13 0.166E-03
-----------------------------------------------------------------------------------------------
0.138E+00 0.840E-11 0.644E-02 0.355E-14 0.321E-13 -.178E-13 -.136E+00 0.000E+00 -.613E-02 -.485E-04 0.187E-12 0.507E-05
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.51317 5.36919 5.56779 0.028379 -0.016574 -0.001624
2.07020 4.67217 2.03869 0.005276 0.052730 -0.040292
5.65357 0.34851 1.49040 -0.011608 -0.021527 0.034700
5.09654 9.69285 5.01949 0.034318 0.057155 0.002996
5.65357 4.67217 1.49040 -0.011608 0.021527 0.034700
5.09654 5.36919 5.01949 0.034318 -0.057155 0.002996
1.51317 9.69285 5.56779 0.028379 0.016574 -0.001624
2.07020 0.34851 2.03869 0.005276 -0.052730 -0.040292
0.01182 2.51034 3.98833 -0.138972 0.000000 -0.033283
3.63155 7.53102 0.45924 0.000879 0.000000 -0.014787
0.04818 7.53102 3.06986 -0.002275 0.000000 0.010078
3.53519 2.51034 6.59895 0.015526 0.000000 0.006711
0.00000 0.00000 3.52909 0.018806 0.003229 0.004033
3.58337 0.00000 0.00000 -0.031368 -0.002091 0.008468
0.00000 5.02068 3.52909 0.018806 -0.003229 0.004033
3.58337 5.02068 0.00000 -0.031368 0.002091 0.008468
0.35256 2.51034 0.08055 0.023870 0.000000 -0.005448
3.23081 7.53102 3.60964 -0.022298 0.000000 -0.016911
6.81418 7.53102 6.97764 -0.009799 0.000000 0.014628
3.93593 2.51034 3.44855 0.045464 0.000000 0.022451
-----------------------------------------------------------------------------------
total drift: 0.001778 0.000000 0.000313
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -127.7741345668 eV
energy without entropy= -127.7741345668 energy(sigma->0) = -127.77413457
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response reoptimize wavefunctions
Linear response G [H, r] |phi>, progress :
Direction: 1
----------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
free energy TOTEN = -650.13979906 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
free energy TOTEN = -598.44863170 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
free energy TOTEN = -606.04296347 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.45779294 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.77257791 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.78527901 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.84047037 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.84399968 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.83483649 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.84286578 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.84277536 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.84281086 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.84337090 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.84296269 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.84324865 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.84320053 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.84320321 eV
---------------------------------------------------
------------------------ aborting loop because EDIFF is reached ----------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response G [H, r] |phi>, progress :
Direction: 2
----------------------------------------- Iteration 2( 1) ---------------------------------------
--------------------------------------------
free energy TOTEN = -643.09340847 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
--------------------------------------------
free energy TOTEN = -597.75049049 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
--------------------------------------------
free energy TOTEN = -605.77488182 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.18400610 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.47083243 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.51709046 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.52369541 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.52691338 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 9) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.52828339 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 10) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.52817871 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 11) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.52848539 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 12) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.52840596 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 13) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.52859202 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 14) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.52831121 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 15) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.52868500 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 16) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.52827601 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 17) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.52880341 eV
---------------------------------------------------
------------------------ aborting loop because EDIFF is reached ----------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response G [H, r] |phi>, progress :
Direction: 3
----------------------------------------- Iteration 3( 1) ---------------------------------------
--------------------------------------------
free energy TOTEN = -650.48326684 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------
--------------------------------------------
free energy TOTEN = -597.77199397 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 3) ---------------------------------------
--------------------------------------------
free energy TOTEN = -605.52760852 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 4) ---------------------------------------
--------------------------------------------
free energy TOTEN = -606.85526297 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 5) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.16656195 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 6) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.22611421 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 7) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.22908568 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 8) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.23422737 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 9) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.23018046 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 10) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.22833178 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 11) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.22757972 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 12) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.22763936 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 13) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.22679784 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 14) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.22761205 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 15) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.22682975 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 16) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.22722116 eV
---------------------------------------------------
------------------------ aborting loop because EDIFF is reached ----------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response to external field (no local field effect), progress :
Direction: 1
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.0581858600
B/A-ratio = 1.0153800314
C/A-ratio = 1.4226542824
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, 7.0581858600)
A2 = ( 7.1667409800, 0.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 10.0413583400, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 2 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
The point group associated with its full space group is C_1h.
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 2 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
The point group associated with its full space group is C_1h.
Subroutine INISYM returns: Found 2 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.83462201
---------------------------------------------------
free energy TOTEN = -11.83462201 eV
energy without entropy = -11.83462201
----------------------------------------- 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 = -13.42322972
---------------------------------------------------
free energy TOTEN = -13.42322972 eV
energy without entropy = -13.42322972
----------------------------------------- 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 = -13.47927255
---------------------------------------------------
free energy TOTEN = -13.47927255 eV
energy without entropy = -13.47927255
----------------------------------------- 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 = -13.48649445
---------------------------------------------------
free energy TOTEN = -13.48649445 eV
energy without entropy = -13.48649445
----------------------------------------- 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 = -13.48759592
---------------------------------------------------
free energy TOTEN = -13.48759592 eV
energy without entropy = -13.48759592
----------------------------------------- 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 = -13.48775664
---------------------------------------------------
free energy TOTEN = -13.48775664 eV
energy without entropy = -13.48775664
----------------------------------------- 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 = -13.48778552
---------------------------------------------------
free energy TOTEN = -13.48778552 eV
energy without entropy = -13.48778552
----------------------------------------- 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 = -13.48779130
---------------------------------------------------
free energy TOTEN = -13.48779130 eV
energy without entropy = -13.48779130
----------------------------------------- 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 = -13.48779298
---------------------------------------------------
free energy TOTEN = -13.48779298 eV
energy without entropy = -13.48779298
----------------------------------------- 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 = -13.48779341
---------------------------------------------------
free energy TOTEN = -13.48779341 eV
energy without entropy = -13.48779341
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 1 : 26.976 -0.127 0.017
dielectric tensor component 1 : 10.610 -0.045 0.006
--------------------------------------------------------------------------------------------------------
Linear response to external field (no local field effect), progress :
Direction: 2
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.0581858600
B/A-ratio = 1.0153800314
C/A-ratio = 1.4226542824
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, 7.0581858600)
A2 = ( 7.1667409800, 0.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 10.0413583400, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 2 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
The point group associated with its full space group is C_1h.
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------- Iteration 2( 1) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.86696931
---------------------------------------------------
free energy TOTEN = -11.86696931 eV
energy without entropy = -11.86696931
----------------------------------------- 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 = -13.17903826
---------------------------------------------------
free energy TOTEN = -13.17903826 eV
energy without entropy = -13.17903826
----------------------------------------- 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 = -13.22591393
---------------------------------------------------
free energy TOTEN = -13.22591393 eV
energy without entropy = -13.22591393
----------------------------------------- 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 = -13.23255467
---------------------------------------------------
free energy TOTEN = -13.23255467 eV
energy without entropy = -13.23255467
----------------------------------------- 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 = -13.23346367
---------------------------------------------------
free energy TOTEN = -13.23346367 eV
energy without entropy = -13.23346367
----------------------------------------- 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 = -13.23361983
---------------------------------------------------
free energy TOTEN = -13.23361983 eV
energy without entropy = -13.23361983
----------------------------------------- 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 = -13.23365149
---------------------------------------------------
free energy TOTEN = -13.23365149 eV
energy without entropy = -13.23365149
----------------------------------------- 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 = -13.23365899
---------------------------------------------------
free energy TOTEN = -13.23365899 eV
energy without entropy = -13.23365899
----------------------------------------- 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 = -13.23366108
---------------------------------------------------
free energy TOTEN = -13.23366108 eV
energy without entropy = -13.23366108
----------------------------------------- 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 = -13.23366171
---------------------------------------------------
free energy TOTEN = -13.23366171 eV
energy without entropy = -13.23366171
----------------------------------------- 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 = -13.23366191
---------------------------------------------------
free energy TOTEN = -13.23366191 eV
energy without entropy = -13.23366191
----------------------------------------- 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 = -13.23366195
---------------------------------------------------
free energy TOTEN = -13.23366195 eV
energy without entropy = -13.23366195
----------------------------------------- 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 = -13.23366198
---------------------------------------------------
free energy TOTEN = -13.23366198 eV
energy without entropy = -13.23366198
----------------------------------------- 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 = -13.23366198
---------------------------------------------------
free energy TOTEN = -13.23366198 eV
energy without entropy = -13.23366198
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 2 : -0.127 26.467 -0.116
dielectric tensor component 2 : -0.045 10.429 -0.041
--------------------------------------------------------------------------------------------------------
Linear response to external field (no local field effect), progress :
Direction: 3
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.0581858600
B/A-ratio = 1.0153800314
C/A-ratio = 1.4226542824
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, 7.0581858600)
A2 = ( 7.1667409800, 0.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 10.0413583400, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 2 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
The point group associated with its full space group is C_1h.
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 2 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
The point group associated with its full space group is C_1h.
Subroutine INISYM returns: Found 2 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------- Iteration 3( 1) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.45922155
---------------------------------------------------
free energy TOTEN = -11.45922155 eV
energy without entropy = -11.45922155
----------------------------------------- Iteration 3( 2) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.00201540
---------------------------------------------------
free energy TOTEN = -13.00201540 eV
energy without entropy = -13.00201540
----------------------------------------- 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 = -13.05449438
---------------------------------------------------
free energy TOTEN = -13.05449438 eV
energy without entropy = -13.05449438
----------------------------------------- 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 = -13.06112448
---------------------------------------------------
free energy TOTEN = -13.06112448 eV
energy without entropy = -13.06112448
----------------------------------------- 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 = -13.06213309
---------------------------------------------------
free energy TOTEN = -13.06213309 eV
energy without entropy = -13.06213309
----------------------------------------- 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 = -13.06228752
---------------------------------------------------
free energy TOTEN = -13.06228752 eV
energy without entropy = -13.06228752
----------------------------------------- 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 = -13.06231593
---------------------------------------------------
free energy TOTEN = -13.06231593 eV
energy without entropy = -13.06231593
----------------------------------------- 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 = -13.06232257
---------------------------------------------------
free energy TOTEN = -13.06232257 eV
energy without entropy = -13.06232257
----------------------------------------- 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 = -13.06232430
---------------------------------------------------
free energy TOTEN = -13.06232430 eV
energy without entropy = -13.06232430
----------------------------------------- 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 = -13.06232480
---------------------------------------------------
free energy TOTEN = -13.06232480 eV
energy without entropy = -13.06232480
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 3 : 0.017 -0.116 26.125
dielectric tensor component 3 : 0.006 -0.041 10.307
--------------------------------------------------------------------------------------------------------
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.0581858600
B/A-ratio = 1.0153800314
C/A-ratio = 1.4226542824
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, 7.0581858600)
A2 = ( 7.1667409800, 0.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 10.0413583400, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 2 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
The point group associated with its full space group is C_1h.
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 2 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
The point group associated with its full space group is C_1h.
Subroutine INISYM returns: Found 2 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
HEAD OF MICROSCOPIC STATIC DIELECTRIC TENSOR (INDEPENDENT PARTICLE, excluding Hartree and local field effects)
------------------------------------------------------
10.610123 0.000000 0.006158
0.000000 10.429065 0.000000
0.006047 0.000000 10.306967
------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response to external field, progress :
Direction: 1
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.0581858600
B/A-ratio = 1.0153800314
C/A-ratio = 1.4226542824
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, 7.0581858600)
A2 = ( 7.1667409800, 0.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 10.0413583400, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 2 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
The point group associated with its full space group is C_1h.
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 2 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
The point group associated with its full space group is C_1h.
Subroutine INISYM returns: Found 2 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.83462201
---------------------------------------------------
free energy TOTEN = -11.83462201 eV
energy without entropy = -11.83462201
----------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.60291E+00 rms(broyden)= 0.60260E+00
rms(prec ) = 0.79007E+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 = -13.42322972
---------------------------------------------------
free energy TOTEN = -13.42322972 eV
energy without entropy = -13.42322972
----------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.30144E+00 rms(broyden)= 0.30141E+00
rms(prec ) = 0.37813E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7794
1.7794
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.34575425
-V(xc)+E(xc) XCENC = 0.24853127
PAW double counting = 1.40971065 -1.41023190
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.46859586
---------------------------------------------------
free energy TOTEN = -12.56634009 eV
energy without entropy = -12.56634009
----------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.10346E+00 rms(broyden)= 0.10340E+00
rms(prec ) = 0.12190E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0059
1.5946 2.4172
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.07711583
-V(xc)+E(xc) XCENC = 0.91903224
PAW double counting = 4.63081479 -4.62855615
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.05983508
---------------------------------------------------
free energy TOTEN = -12.21566002 eV
energy without entropy = -12.21566002
----------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.23034E-01 rms(broyden)= 0.22989E-01
rms(prec ) = 0.27783E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6563
0.9962 1.7224 2.2503
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.23469965
-V(xc)+E(xc) XCENC = 1.28453221
PAW double counting = 5.71086252 -5.70523192
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.17261762
---------------------------------------------------
free energy TOTEN = -12.11715447 eV
energy without entropy = -12.11715447
----------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.13127E-01 rms(broyden)= 0.13083E-01
rms(prec ) = 0.14987E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7250
2.6446 0.9762 1.8391 1.4403
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.27154244
-V(xc)+E(xc) XCENC = 1.33935511
PAW double counting = 5.57776706 -5.57210459
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.16919335
---------------------------------------------------
free energy TOTEN = -12.09571820 eV
energy without entropy = -12.09571820
----------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.59355E-02 rms(broyden)= 0.59104E-02
rms(prec ) = 0.63076E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7257
2.7321 2.3698 1.4887 1.1928 0.8449
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.29883849
-V(xc)+E(xc) XCENC = 1.39294648
PAW double counting = 5.46433969 -5.45857476
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.18289574
---------------------------------------------------
free energy TOTEN = -12.08302282 eV
energy without entropy = -12.08302282
----------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.15897E-02 rms(broyden)= 0.15670E-02
rms(prec ) = 0.17663E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7101
2.9210 2.4462 1.5402 1.5402 1.0095 0.8037
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30362612
-V(xc)+E(xc) XCENC = 1.40341082
PAW double counting = 5.35123647 -5.34556805
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.18407894
---------------------------------------------------
free energy TOTEN = -12.07862583 eV
energy without entropy = -12.07862583
----------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.51029E-03 rms(broyden)= 0.49756E-03
rms(prec ) = 0.57743E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6262
3.0719 2.4696 1.7422 1.4441 1.0845 0.8357 0.7356
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30590654
-V(xc)+E(xc) XCENC = 1.40722313
PAW double counting = 5.32630768 -5.32067797
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.18499987
---------------------------------------------------
free energy TOTEN = -12.07805357 eV
energy without entropy = -12.07805357
----------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.38082E-03 rms(broyden)= 0.37753E-03
rms(prec ) = 0.39904E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6579
3.1211 2.4556 2.1481 1.4016 1.4016 1.0163 1.0163 0.7030
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30640305
-V(xc)+E(xc) XCENC = 1.40811638
PAW double counting = 5.32420609 -5.31858149
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.18492129
---------------------------------------------------
free energy TOTEN = -12.07758336 eV
energy without entropy = -12.07758336
----------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.14788E-03 rms(broyden)= 0.14660E-03
rms(prec ) = 0.17406E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6676
3.2559 2.6600 2.4455 1.6009 1.4670 1.1162 0.9990 0.8154 0.6481
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30637581
-V(xc)+E(xc) XCENC = 1.40814398
PAW double counting = 5.32973707 -5.32411525
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.18499877
---------------------------------------------------
free energy TOTEN = -12.07760879 eV
energy without entropy = -12.07760879
----------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.31848E-04 rms(broyden)= 0.30768E-04
rms(prec ) = 0.34345E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6152
3.1588 2.5739 2.5739 1.6693 1.4060 1.3383 1.0201 0.9037 0.8430 0.6651
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30625980
-V(xc)+E(xc) XCENC = 1.40811244
PAW double counting = 5.33171276 -5.32609179
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.18512726
---------------------------------------------------
free energy TOTEN = -12.07765366 eV
energy without entropy = -12.07765366
----------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.32098E-04 rms(broyden)= 0.31891E-04
rms(prec ) = 0.36116E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5467
3.2432 2.6857 2.4550 1.7025 1.4638 1.3594 1.0682 0.9001 0.9001 0.6996
0.5364
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30622793
-V(xc)+E(xc) XCENC = 1.40806670
PAW double counting = 5.33244616 -5.32682461
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.18510812
---------------------------------------------------
free energy TOTEN = -12.07764780 eV
energy without entropy = -12.07764780
----------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.12756E-04 rms(broyden)= 0.12649E-04
rms(prec ) = 0.13901E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5876
3.5418 2.8149 2.4529 2.0699 1.6079 1.4304 1.1389 0.9804 0.9804 0.8278
0.6688 0.5368
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30622617
-V(xc)+E(xc) XCENC = 1.40807427
PAW double counting = 5.33233585 -5.32671463
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.18514213
---------------------------------------------------
free energy TOTEN = -12.07767282 eV
energy without entropy = -12.07767282
----------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.98919E-05 rms(broyden)= 0.98570E-05
rms(prec ) = 0.10935E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5942
3.5459 2.9545 2.6512 2.2264 1.7084 1.4729 1.2771 1.1403 0.9485 0.9485
0.7536 0.6462 0.4515
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30622381
-V(xc)+E(xc) XCENC = 1.40807791
PAW double counting = 5.33252472 -5.32690366
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.18513376
---------------------------------------------------
free energy TOTEN = -12.07765861 eV
energy without entropy = -12.07765861
----------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.32466E-05 rms(broyden)= 0.32156E-05
rms(prec ) = 0.33213E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5507
3.4366 2.9781 2.5546 2.3297 1.8501 1.5502 1.3459 1.1699 0.9621 0.9621
0.8080 0.7005 0.6233 0.4387
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30622002
-V(xc)+E(xc) XCENC = 1.40806917
PAW double counting = 5.33255007 -5.32692903
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.18512722
---------------------------------------------------
free energy TOTEN = -12.07765703 eV
energy without entropy = -12.07765703
----------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.41237E-05 rms(broyden)= 0.41147E-05
rms(prec ) = 0.45139E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5065
3.5852 2.9995 2.4848 2.4848 1.8690 1.5707 1.3660 1.1773 0.9832 0.9832
0.8355 0.7211 0.6515 0.5245 0.3611
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30621983
-V(xc)+E(xc) XCENC = 1.40806799
PAW double counting = 5.33249315 -5.32687220
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.18512782
---------------------------------------------------
free energy TOTEN = -12.07765872 eV
energy without entropy = -12.07765872
----------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.16734E-05 rms(broyden)= 0.16638E-05
rms(prec ) = 0.17721E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4466
3.6554 3.0103 2.4778 2.4778 1.9178 1.5959 1.3741 1.1821 0.9760 0.9760
0.8008 0.7112 0.7112 0.6355 0.4218 0.2221
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30621998
-V(xc)+E(xc) XCENC = 1.40806876
PAW double counting = 5.33248901 -5.32686808
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.18512174
---------------------------------------------------
free energy TOTEN = -12.07765204 eV
energy without entropy = -12.07765204
----------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.28286E-05 rms(broyden)= 0.28267E-05
rms(prec ) = 0.30645E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3876
3.7091 3.0143 2.4735 2.4735 1.9749 1.6061 1.3747 1.1857 0.9772 0.9772
0.7982 0.7250 0.7250 0.6341 0.4013 0.4013 0.1385
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30622002
-V(xc)+E(xc) XCENC = 1.40806902
PAW double counting = 5.33248804 -5.32686712
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.18514512
---------------------------------------------------
free energy TOTEN = -12.07767520 eV
energy without entropy = -12.07767520
----------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.16300E-05 rms(broyden)= 0.16270E-05
rms(prec ) = 0.17017E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3147
3.7172 3.0154 2.4699 2.4699 1.9938 1.6052 1.3741 1.1838 0.9771 0.9771
0.7992 0.7173 0.7173 0.6323 0.4065 0.4065 0.0498 0.1526
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30622006
-V(xc)+E(xc) XCENC = 1.40806918
PAW double counting = 5.33248691 -5.32686600
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.18510081
---------------------------------------------------
free energy TOTEN = -12.07763078 eV
energy without entropy = -12.07763078
----------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.27030E-05 rms(broyden)= 0.27009E-05
rms(prec ) = 0.28974E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2555
3.7043 3.0082 2.4791 2.4791 1.9603 1.6206 1.3735 1.2001 0.9786 0.9786
0.7889 0.7525 0.7525 0.6331 0.4145 0.4145 0.0722 0.0722 0.1709
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30622006
-V(xc)+E(xc) XCENC = 1.40806917
PAW double counting = 5.33248711 -5.32686619
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.18514980
---------------------------------------------------
free energy TOTEN = -12.07767977 eV
energy without entropy = -12.07767977
----------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.23747E-05 rms(broyden)= 0.23729E-05
rms(prec ) = 0.24653E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2225
3.7262 3.0087 2.4867 2.4867 2.0028 1.6245 1.3688 1.2152 0.9681 0.9681
0.8501 0.8501 0.7823 0.6454 0.4468 0.3400 0.2282 0.2282 0.0338 0.1884
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30622004
-V(xc)+E(xc) XCENC = 1.40806917
PAW double counting = 5.33248624 -5.32686532
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.18511822
---------------------------------------------------
free energy TOTEN = -12.07764817 eV
energy without entropy = -12.07764817
----------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.27968E-05 rms(broyden)= 0.27945E-05
rms(prec ) = 0.29739E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1747
3.6764 2.9943 2.4630 2.4630 1.9533 1.6510 1.3707 1.2302 0.9764 0.9764
0.7883 0.8008 0.8008 0.6443 0.3632 0.4402 0.3236 0.2606 0.2606 0.0347
0.1977
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30622014
-V(xc)+E(xc) XCENC = 1.40806931
PAW double counting = 5.33248252 -5.32686160
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.18514728
---------------------------------------------------
free energy TOTEN = -12.07767719 eV
energy without entropy = -12.07767719
----------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.33287E-05 rms(broyden)= 0.33274E-05
rms(prec ) = 0.34139E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1221
3.6756 2.9941 2.4627 2.4627 1.9534 1.6512 1.3710 1.2300 0.9762 0.9762
0.7876 0.8013 0.8013 0.6441 0.3728 0.4403 0.3272 0.2589 0.2589 0.0346
0.0105 0.1959
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30622005
-V(xc)+E(xc) XCENC = 1.40806924
PAW double counting = 5.33248534 -5.32686442
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.18508276
---------------------------------------------------
free energy TOTEN = -12.07761265 eV
energy without entropy = -12.07761265
----------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.31675E-05 rms(broyden)= 0.31639E-05
rms(prec ) = 0.33860E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0918
3.7247 2.9964 2.4675 2.4405 1.9516 1.6872 1.3572 1.2597 0.9710 0.9710
0.8302 0.8302 0.7767 0.6440 0.4392 0.2941 0.2941 0.3079 0.3079 0.2904
0.2270 0.0072 0.0346
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30622005
-V(xc)+E(xc) XCENC = 1.40806924
PAW double counting = 5.33248560 -5.32686467
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.18514337
---------------------------------------------------
free energy TOTEN = -12.07767325 eV
energy without entropy = -12.07767325
----------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.34801E-05 rms(broyden)= 0.34748E-05
rms(prec ) = 0.36313E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0503
3.7134 2.9973 2.4590 2.4590 1.9515 1.6815 1.3620 1.2523 0.9730 0.9730
0.8190 0.8190 0.7802 0.6442 0.3225 0.3225 0.4383 0.3152 0.3152 0.3043
0.2194 0.0346 0.0075 0.0448
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30622002
-V(xc)+E(xc) XCENC = 1.40806937
PAW double counting = 5.33248449 -5.32686357
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.18510283
---------------------------------------------------
free energy TOTEN = -12.07763256 eV
energy without entropy = -12.07763256
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 1 : 25.193 -0.123 0.014
dielectric tensor component 1 : 9.975 -0.044 0.005
--------------------------------------------------------------------------------------------------------
PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (e Angst)
-----------------------------------------------------------------------------
0.13376 0.00000 -0.01422 ( -0.00371 0.00000 0.00029)
0.00000 0.00605 0.00000 ( 0.00000 0.00999 0.00000)
-0.01424 0.00000 0.00303 ( 0.00029 0.00000 0.00052)
PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (C/m^2)
-----------------------------------------------------------------------------
0.00422 0.00000 -0.00045
0.00000 0.00019 0.00000
-0.00045 0.00000 0.00010
POSITION DIRECTION 1 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.51317 5.36919 5.56779 -4.39610 0.05626 -2.12491 ( 0.82156 6.00000)
2.07020 4.67217 2.03869 -4.38507 0.04395 2.12103 ( 0.82160 6.00000)
5.65357 0.34851 1.49040 -4.40654 -0.04318 -2.13664 ( 0.82153 6.00000)
5.09654 9.69285 5.01949 -4.40636 -0.05391 2.13220 ( 0.82154 6.00000)
5.65357 4.67217 1.49040 -4.40654 0.04318 -2.13664 ( 0.82153 6.00000)
5.09654 5.36919 5.01949 -4.40636 0.05391 2.13220 ( 0.82154 6.00000)
1.51317 9.69285 5.56779 -4.39610 -0.05626 -2.12491 ( 0.82156 6.00000)
2.07020 0.34851 2.03869 -4.38507 -0.04395 2.12103 ( 0.82160 6.00000)
0.01182 2.51034 3.98833 -1.95446 0.00000 -0.19975 ( 0.82232 6.00000)
3.63155 7.53102 0.45924 -1.96079 0.00000 0.20238 ( 0.82229 6.00000)
0.04818 7.53102 3.06986 -1.96018 0.00000 -0.20671 ( 0.82229 6.00000)
3.53519 2.51034 6.59895 -1.95661 0.00000 0.19819 ( 0.82228 6.00000)
0.00000 0.00000 3.52909 8.02375 0.00766 0.68459 ( -0.29197 12.00000)
3.58337 0.00000 0.00000 8.02835 -0.04386 -0.66497 ( -0.29206 12.00000)
0.00000 5.02068 3.52909 8.02375 -0.00766 0.68459 ( -0.29197 12.00000)
3.58337 5.02068 0.00000 8.02835 0.04386 -0.66497 ( -0.29206 12.00000)
0.35256 2.51034 0.08055 2.68421 0.00000 -0.20929 ( 1.67372 10.00000)
3.23081 7.53102 3.60964 2.69162 0.00000 0.20624 ( 1.67358 10.00000)
6.81418 7.53102 6.97764 2.69541 0.00000 -0.20797 ( 1.67364 10.00000)
3.93593 2.51034 3.44855 2.69527 0.00000 0.19390 ( 1.67273 10.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): -0.14947 0.00000 -0.00041
--------------------------------------------------------------------------------------------------------
Linear response to external field, progress :
Direction: 2
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.0581858600
B/A-ratio = 1.0153800314
C/A-ratio = 1.4226542824
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, 7.0581858600)
A2 = ( 7.1667409800, 0.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 10.0413583400, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 2 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
The point group associated with its full space group is C_1h.
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------- Iteration 2( 1) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.86696921
---------------------------------------------------
free energy TOTEN = -11.86696921 eV
energy without entropy = -11.86696921
----------------------------------------- Iteration 2( 2) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.60270E+00 rms(broyden)= 0.60215E+00
rms(prec ) = 0.79442E+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 = -13.17904534
---------------------------------------------------
free energy TOTEN = -13.17904534 eV
energy without entropy = -13.17904534
----------------------------------------- Iteration 2( 3) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.30205E+00 rms(broyden)= 0.30196E+00
rms(prec ) = 0.37859E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7628
1.7628
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.35133227
-V(xc)+E(xc) XCENC = 0.24908139
PAW double counting = 1.39555455 -1.39615635
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.17428142
---------------------------------------------------
free energy TOTEN = -12.27713410 eV
energy without entropy = -12.27713410
----------------------------------------- Iteration 2( 4) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.10511E+00 rms(broyden)= 0.10501E+00
rms(prec ) = 0.12361E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8956
1.5328 2.2584
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.06942281
-V(xc)+E(xc) XCENC = 0.90399301
PAW double counting = 4.65969772 -4.65752307
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.77698953
---------------------------------------------------
free energy TOTEN = -11.94024468 eV
energy without entropy = -11.94024468
----------------------------------------- Iteration 2( 5) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.28002E-01 rms(broyden)= 0.27928E-01
rms(prec ) = 0.33004E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6555
1.1136 1.7332 2.1198
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.22411549
-V(xc)+E(xc) XCENC = 1.24311923
PAW double counting = 5.75706317 -5.75182537
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.86429550
---------------------------------------------------
free energy TOTEN = -11.84005397 eV
energy without entropy = -11.84005397
----------------------------------------- Iteration 2( 6) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.14282E-01 rms(broyden)= 0.14218E-01
rms(prec ) = 0.16110E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7496
2.6710 1.0884 1.3606 1.8785
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.27235709
-V(xc)+E(xc) XCENC = 1.32648198
PAW double counting = 5.63302411 -5.62750100
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.87803187
---------------------------------------------------
free energy TOTEN = -11.81838387 eV
energy without entropy = -11.81838387
----------------------------------------- Iteration 2( 7) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.61392E-02 rms(broyden)= 0.61078E-02
rms(prec ) = 0.64619E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7398
2.6295 2.5155 1.5103 1.1437 0.9001
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30172660
-V(xc)+E(xc) XCENC = 1.38794481
PAW double counting = 5.47524924 -5.46954808
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.89159838
---------------------------------------------------
free energy TOTEN = -11.79967901 eV
energy without entropy = -11.79967901
----------------------------------------- Iteration 2( 8) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.14825E-02 rms(broyden)= 0.14465E-02
rms(prec ) = 0.16804E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7220
3.0031 2.3740 1.6264 1.4626 1.0574 0.8083
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30637120
-V(xc)+E(xc) XCENC = 1.39496023
PAW double counting = 5.34554813 -5.33996865
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.89308809
---------------------------------------------------
free energy TOTEN = -11.79891958 eV
energy without entropy = -11.79891958
----------------------------------------- Iteration 2( 9) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.56215E-03 rms(broyden)= 0.54280E-03
rms(prec ) = 0.61702E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6573
3.1396 2.5191 1.7632 1.3189 1.1860 0.8372 0.8372
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30882342
-V(xc)+E(xc) XCENC = 1.39975229
PAW double counting = 5.32907078 -5.32350481
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.89364751
---------------------------------------------------
free energy TOTEN = -11.79715266 eV
energy without entropy = -11.79715266
----------------------------------------- Iteration 2( 10) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.55608E-03 rms(broyden)= 0.55246E-03
rms(prec ) = 0.57950E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7056
3.1555 2.4062 2.4062 1.4716 1.4716 1.0301 1.0301 0.6737
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30918368
-V(xc)+E(xc) XCENC = 1.40024340
PAW double counting = 5.32326969 -5.31771364
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.89382573
---------------------------------------------------
free energy TOTEN = -11.79720996 eV
energy without entropy = -11.79720996
----------------------------------------- Iteration 2( 11) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.11794E-03 rms(broyden)= 0.11525E-03
rms(prec ) = 0.13277E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6835
3.3362 2.6678 2.4408 1.6245 1.4234 1.1038 0.9897 0.9089 0.6563
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30904725
-V(xc)+E(xc) XCENC = 1.40023627
PAW double counting = 5.33386568 -5.32830943
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.89391601
---------------------------------------------------
free energy TOTEN = -11.79717073 eV
energy without entropy = -11.79717073
----------------------------------------- Iteration 2( 12) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.53524E-04 rms(broyden)= 0.52463E-04
rms(prec ) = 0.54952E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6443
3.1897 2.6319 2.6319 1.6463 1.3983 1.3983 1.0192 0.9338 0.9338 0.6603
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30895188
-V(xc)+E(xc) XCENC = 1.40023699
PAW double counting = 5.33473210 -5.32917626
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.89403335
---------------------------------------------------
free energy TOTEN = -11.79719240 eV
energy without entropy = -11.79719240
----------------------------------------- Iteration 2( 13) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.37533E-04 rms(broyden)= 0.37251E-04
rms(prec ) = 0.40084E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6148
3.3914 2.7882 2.4920 1.8220 1.5196 1.3973 1.1104 0.9652 0.9652 0.7013
0.6105
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30891725
-V(xc)+E(xc) XCENC = 1.40017222
PAW double counting = 5.33619417 -5.33063736
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.89401645
---------------------------------------------------
free energy TOTEN = -11.79720466 eV
energy without entropy = -11.79720466
----------------------------------------- Iteration 2( 14) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.84807E-05 rms(broyden)= 0.82629E-05
rms(prec ) = 0.91945E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6268
3.5674 2.6999 2.6428 2.2432 1.5661 1.3624 1.1198 1.0478 1.0478 0.9487
0.6835 0.5925
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30891924
-V(xc)+E(xc) XCENC = 1.40018589
PAW double counting = 5.33598706 -5.33043067
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.89402395
---------------------------------------------------
free energy TOTEN = -11.79720092 eV
energy without entropy = -11.79720092
----------------------------------------- Iteration 2( 15) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.12601E-04 rms(broyden)= 0.12574E-04
rms(prec ) = 0.13272E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6201
3.5615 2.9490 2.5842 2.3638 1.7698 1.3961 1.3303 1.0449 0.9824 0.9824
0.8856 0.6680 0.5432
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30891823
-V(xc)+E(xc) XCENC = 1.40018875
PAW double counting = 5.33609899 -5.33054279
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.89402805
---------------------------------------------------
free energy TOTEN = -11.79720133 eV
energy without entropy = -11.79720133
----------------------------------------- Iteration 2( 16) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.25472E-05 rms(broyden)= 0.25034E-05
rms(prec ) = 0.26893E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5764
3.6497 2.9775 2.4896 2.4896 1.8226 1.4391 1.3694 1.0291 1.0291 1.0476
0.8984 0.6808 0.6313 0.5162
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30891812
-V(xc)+E(xc) XCENC = 1.40018197
PAW double counting = 5.33603304 -5.33047704
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.89402352
---------------------------------------------------
free energy TOTEN = -11.79720367 eV
energy without entropy = -11.79720367
----------------------------------------- Iteration 2( 17) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.48895E-05 rms(broyden)= 0.48779E-05
rms(prec ) = 0.51900E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5503
3.7203 3.0003 2.5706 2.5156 1.9278 1.5803 1.3882 1.1474 1.0027 0.9543
0.9543 0.8614 0.6773 0.5827 0.3721
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30891776
-V(xc)+E(xc) XCENC = 1.40018222
PAW double counting = 5.33600751 -5.33045158
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.89402499
---------------------------------------------------
free energy TOTEN = -11.79720460 eV
energy without entropy = -11.79720460
----------------------------------------- Iteration 2( 18) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.18186E-05 rms(broyden)= 0.18043E-05
rms(prec ) = 0.18912E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5121
3.8469 3.0177 2.5436 2.4917 1.9581 1.6481 1.3900 1.2118 0.9833 0.9833
0.9553 0.9553 0.7733 0.6558 0.5188 0.2610
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30891822
-V(xc)+E(xc) XCENC = 1.40018317
PAW double counting = 5.33598628 -5.33043039
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.89402495
---------------------------------------------------
free energy TOTEN = -11.79720411 eV
energy without entropy = -11.79720411
----------------------------------------- Iteration 2( 19) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.31749E-05 rms(broyden)= 0.31727E-05
rms(prec ) = 0.33124E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4965
4.0671 3.0364 2.5208 2.5208 2.2042 1.7415 1.3556 1.3556 0.9949 0.9949
0.9029 0.9029 0.6709 0.7109 0.7109 0.5268 0.2235
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30891836
-V(xc)+E(xc) XCENC = 1.40018369
PAW double counting = 5.33598374 -5.33042788
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.89402655
---------------------------------------------------
free energy TOTEN = -11.79720534 eV
energy without entropy = -11.79720534
----------------------------------------- Iteration 2( 20) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.16291E-05 rms(broyden)= 0.16272E-05
rms(prec ) = 0.16459E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4412
3.9845 3.0761 2.7198 2.4323 2.0024 1.7674 1.3610 1.3610 1.0257 1.0257
0.9886 0.9795 0.7212 0.6237 0.6291 0.6291 0.4180 0.1970
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30891841
-V(xc)+E(xc) XCENC = 1.40018409
PAW double counting = 5.33597406 -5.33041822
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.89402527
---------------------------------------------------
free energy TOTEN = -11.79720375 eV
energy without entropy = -11.79720375
----------------------------------------- Iteration 2( 21) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.26003E-05 rms(broyden)= 0.25988E-05
rms(prec ) = 0.26875E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3908
4.1075 3.1057 2.7270 2.4543 2.0468 1.7466 1.3625 1.3625 1.0382 1.0382
1.0147 0.9558 0.7062 0.6292 0.6364 0.6364 0.4716 0.1496 0.2359
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30891859
-V(xc)+E(xc) XCENC = 1.40018395
PAW double counting = 5.33596813 -5.33041227
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.89402427
---------------------------------------------------
free energy TOTEN = -11.79720306 eV
energy without entropy = -11.79720306
----------------------------------------- Iteration 2( 22) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.18280E-05 rms(broyden)= 0.18257E-05
rms(prec ) = 0.18441E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3333
4.1410 3.1165 2.7450 2.4493 2.0722 1.7325 1.3633 1.3633 1.0502 1.0502
1.0347 0.9401 0.6975 0.6180 0.6075 0.6075 0.3767 0.3767 0.1022 0.2212
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30891866
-V(xc)+E(xc) XCENC = 1.40018408
PAW double counting = 5.33596485 -5.33040900
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.89402513
---------------------------------------------------
free energy TOTEN = -11.79720386 eV
energy without entropy = -11.79720386
----------------------------------------- Iteration 2( 23) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.23431E-05 rms(broyden)= 0.23418E-05
rms(prec ) = 0.23977E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2794
4.0967 3.1240 2.7465 2.4512 2.0391 1.7340 1.3617 1.3617 1.0540 1.0540
1.0149 0.9557 0.7071 0.6225 0.5758 0.5758 0.3699 0.3699 0.3715 0.0832
0.1978
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30891876
-V(xc)+E(xc) XCENC = 1.40018416
PAW double counting = 5.33596262 -5.33040678
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.89402499
---------------------------------------------------
free energy TOTEN = -11.79720375 eV
energy without entropy = -11.79720375
----------------------------------------- Iteration 2( 24) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.19649E-05 rms(broyden)= 0.19629E-05
rms(prec ) = 0.19757E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2312
4.0875 3.1194 2.7492 2.4493 1.9788 1.7445 1.3563 1.3563 1.0572 1.0572
1.0003 0.9681 0.6972 0.6067 0.6256 0.6256 0.4230 0.4230 0.3786 0.0608
0.1151 0.2062
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30891870
-V(xc)+E(xc) XCENC = 1.40018404
PAW double counting = 5.33596191 -5.33040607
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.89402477
---------------------------------------------------
free energy TOTEN = -11.79720359 eV
energy without entropy = -11.79720359
----------------------------------------- Iteration 2( 25) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.22842E-05 rms(broyden)= 0.22831E-05
rms(prec ) = 0.23311E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1798
4.0882 3.1180 2.7492 2.4489 1.9963 1.7440 1.3583 1.3583 1.0550 1.0550
1.0029 0.9662 0.6962 0.6296 0.6296 0.6052 0.4168 0.4168 0.3831 0.0398
0.0577 0.1132 0.2079
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30891871
-V(xc)+E(xc) XCENC = 1.40018406
PAW double counting = 5.33596186 -5.33040603
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.89402585
---------------------------------------------------
free energy TOTEN = -11.79720467 eV
energy without entropy = -11.79720467
----------------------------------------- Iteration 2( 26) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.19737E-05 rms(broyden)= 0.19730E-05
rms(prec ) = 0.19880E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1317
4.0890 3.1172 2.7482 2.4512 1.9866 1.7461 1.3604 1.3604 1.0526 1.0526
0.9865 0.9865 0.7037 0.6091 0.6005 0.6005 0.4554 0.4554 0.3575 0.0235
0.0586 0.0586 0.0961 0.2055
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30891872
-V(xc)+E(xc) XCENC = 1.40018406
PAW double counting = 5.33596197 -5.33040614
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.89402530
---------------------------------------------------
free energy TOTEN = -11.79720412 eV
energy without entropy = -11.79720412
----------------------------------------- Iteration 2( 27) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.22591E-05 rms(broyden)= 0.22586E-05
rms(prec ) = 0.22979E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1016
4.1241 3.1224 2.7508 2.4585 1.9722 1.7824 1.3727 1.3727 1.0560 1.0560
0.9906 0.9906 0.7187 0.6247 0.5695 0.5695 0.4854 0.4854 0.3706 0.0203
0.1270 0.1270 0.0710 0.1155 0.2061
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30891871
-V(xc)+E(xc) XCENC = 1.40018407
PAW double counting = 5.33596167 -5.33040583
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.89402580
---------------------------------------------------
free energy TOTEN = -11.79720460 eV
energy without entropy = -11.79720460
----------------------------------------- Iteration 2( 28) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.19683E-05 rms(broyden)= 0.19671E-05
rms(prec ) = 0.19804E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0813
4.2138 3.1104 2.7541 2.4712 2.1865 1.7654 1.3954 1.3954 1.0073 1.0073
0.9796 0.9796 0.6824 0.6727 0.6727 0.5577 0.4079 0.4079 0.3733 0.2705
0.2705 0.0201 0.2262 0.0806 0.0806 0.1243
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30891869
-V(xc)+E(xc) XCENC = 1.40018409
PAW double counting = 5.33596046 -5.33040462
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.89402456
---------------------------------------------------
free energy TOTEN = -11.79720332 eV
energy without entropy = -11.79720332
----------------------------------------- Iteration 2( 29) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.21120E-05 rms(broyden)= 0.21114E-05
rms(prec ) = 0.21418E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0527
4.1904 3.1021 2.7418 2.4802 2.1849 1.7812 1.3986 1.3986 1.0077 1.0077
0.9740 0.9740 0.6832 0.6924 0.6924 0.5720 0.4489 0.4489 0.3964 0.2919
0.2919 0.0201 0.2302 0.0965 0.0965 0.1008 0.1197
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30891876
-V(xc)+E(xc) XCENC = 1.40018425
PAW double counting = 5.33595713 -5.33040130
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.89402441
---------------------------------------------------
free energy TOTEN = -11.79720309 eV
energy without entropy = -11.79720309
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 2 : 0.000 24.635 0.000
dielectric tensor component 2 : 0.000 9.776 0.000
--------------------------------------------------------------------------------------------------------
PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (e Angst)
-----------------------------------------------------------------------------
0.00056 -0.35618 0.00101 ( -0.00002 0.01474 0.00000)
-0.35620 -0.00091 -0.02562 ( 0.01474 0.00004 -0.00023)
0.00102 -0.02560 0.00092 ( 0.00000 -0.00023 0.00001)
PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (C/m^2)
-----------------------------------------------------------------------------
0.00002 -0.01124 0.00003
-0.01124 -0.00003 -0.00081
0.00003 -0.00081 0.00003
POSITION DIRECTION 2 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.51317 5.36919 5.56779 0.07094 -2.14582 -0.00311 ( 0.82156 6.00000)
2.07020 4.67217 2.03869 0.05409 -2.15769 0.02356 ( 0.82160 6.00000)
5.65357 0.34851 1.49040 -0.06560 -2.13851 0.00753 ( 0.82153 6.00000)
5.09654 9.69285 5.01949 -0.07755 -2.14686 -0.00029 ( 0.82154 6.00000)
5.65357 4.67217 1.49040 0.06564 -2.13847 -0.00775 ( 0.82153 6.00000)
5.09654 5.36919 5.01949 0.07752 -2.14702 0.00016 ( 0.82154 6.00000)
1.51317 9.69285 5.56779 -0.07097 -2.14574 0.00327 ( 0.82156 6.00000)
2.07020 0.34851 2.03869 -0.05405 -2.15786 -0.02340 ( 0.82160 6.00000)
0.01182 2.51034 3.98833 -0.00006 -6.48093 -0.00002 ( 0.82232 6.00000)
3.63155 7.53102 0.45924 -0.00005 -6.47094 -0.00007 ( 0.82229 6.00000)
0.04818 7.53102 3.06986 -0.00005 -6.46349 0.00003 ( 0.82229 6.00000)
3.53519 2.51034 6.59895 0.00003 -6.45306 0.00009 ( 0.82228 6.00000)
0.00000 0.00000 3.52909 0.02398 8.08011 0.83372 ( -0.29197 12.00000)
3.58337 0.00000 0.00000 -0.08550 8.06258 -0.82109 ( -0.29206 12.00000)
0.00000 5.02068 3.52909 -0.02390 8.08015 -0.83374 ( -0.29197 12.00000)
3.58337 5.02068 0.00000 0.08552 8.06257 0.82107 ( -0.29206 12.00000)
0.35256 2.51034 0.08055 0.00001 2.69641 0.00005 ( 1.67372 10.00000)
3.23081 7.53102 3.60964 0.00008 2.70613 0.00009 ( 1.67358 10.00000)
6.81418 7.53102 6.97764 -0.00001 2.70077 -0.00009 ( 1.67364 10.00000)
3.93593 2.51034 3.44855 -0.00006 2.70828 -0.00007 ( 1.67273 10.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): -0.00000 0.05062 -0.00006
--------------------------------------------------------------------------------------------------------
Linear response to external field, progress :
Direction: 3
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.0581858600
B/A-ratio = 1.0153800314
C/A-ratio = 1.4226542824
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, 7.0581858600)
A2 = ( 7.1667409800, 0.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 10.0413583400, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 2 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
The point group associated with its full space group is C_1h.
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 2 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
The point group associated with its full space group is C_1h.
Subroutine INISYM returns: Found 2 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------- Iteration 3( 1) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.45922155
---------------------------------------------------
free energy TOTEN = -11.45922155 eV
energy without entropy = -11.45922155
----------------------------------------- Iteration 3( 2) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.60412E+00 rms(broyden)= 0.60381E+00
rms(prec ) = 0.81333E+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 = -13.00201540
---------------------------------------------------
free energy TOTEN = -13.00201540 eV
energy without entropy = -13.00201540
----------------------------------------- Iteration 3( 3) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.29982E+00 rms(broyden)= 0.29979E+00
rms(prec ) = 0.37889E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6810
1.6810
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.36366493
-V(xc)+E(xc) XCENC = 0.24837862
PAW double counting = 1.43548511 -1.43659934
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.91297313
---------------------------------------------------
free energy TOTEN = -12.02937367 eV
energy without entropy = -12.02937367
----------------------------------------- Iteration 3( 4) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.11098E+00 rms(broyden)= 0.11094E+00
rms(prec ) = 0.13072E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7362
1.3700 2.1023
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.03571324
-V(xc)+E(xc) XCENC = 0.84909957
PAW double counting = 4.75712138 -4.75549636
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.51657322
---------------------------------------------------
free energy TOTEN = -11.70156187 eV
energy without entropy = -11.70156187
----------------------------------------- Iteration 3( 5) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.39068E-01 rms(broyden)= 0.39042E-01
rms(prec ) = 0.46010E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6406
1.2349 1.6018 2.0850
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.21485494
-V(xc)+E(xc) XCENC = 1.17111885
PAW double counting = 6.00025347 -5.99581798
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.56514782
---------------------------------------------------
free energy TOTEN = -11.60444842 eV
energy without entropy = -11.60444842
----------------------------------------- Iteration 3( 6) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.16451E-01 rms(broyden)= 0.16419E-01
rms(prec ) = 0.18317E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7481
2.4718 1.2094 1.2094 2.1017
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.28264299
-V(xc)+E(xc) XCENC = 1.30316154
PAW double counting = 5.89176263 -5.88650445
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.59233046
---------------------------------------------------
free energy TOTEN = -11.56655374 eV
energy without entropy = -11.56655374
----------------------------------------- Iteration 3( 7) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.61073E-02 rms(broyden)= 0.60863E-02
rms(prec ) = 0.66331E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7651
2.6016 2.6016 1.5398 1.0413 1.0413
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30803216
-V(xc)+E(xc) XCENC = 1.36243689
PAW double counting = 5.58132771 -5.57585936
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.61004275
---------------------------------------------------
free energy TOTEN = -11.55016968 eV
energy without entropy = -11.55016968
----------------------------------------- Iteration 3( 8) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.14642E-02 rms(broyden)= 0.14448E-02
rms(prec ) = 0.16972E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6912
3.0248 2.2453 1.6673 1.2601 1.1161 0.8333
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31794202
-V(xc)+E(xc) XCENC = 1.37523417
PAW double counting = 5.42055717 -5.41518957
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60908168
---------------------------------------------------
free energy TOTEN = -11.54642193 eV
energy without entropy = -11.54642193
----------------------------------------- Iteration 3( 9) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.63456E-03 rms(broyden)= 0.62676E-03
rms(prec ) = 0.66876E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7236
3.2354 2.4855 1.8837 1.3121 1.3121 0.9342 0.9021
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31970546
-V(xc)+E(xc) XCENC = 1.37927593
PAW double counting = 5.42531754 -5.41993381
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.61016961
---------------------------------------------------
free energy TOTEN = -11.54521541 eV
energy without entropy = -11.54521541
----------------------------------------- Iteration 3( 10) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.71634E-03 rms(broyden)= 0.71473E-03
rms(prec ) = 0.76125E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7636
3.1177 2.8169 2.4446 1.5722 1.3775 1.0384 1.0384 0.7032
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31993827
-V(xc)+E(xc) XCENC = 1.37962005
PAW double counting = 5.41323516 -5.40786917
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.61021290
---------------------------------------------------
free energy TOTEN = -11.54516512 eV
energy without entropy = -11.54516512
----------------------------------------- Iteration 3( 11) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.92505E-04 rms(broyden)= 0.89086E-04
rms(prec ) = 0.10077E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7038
3.2969 2.6508 2.5384 1.6873 1.3891 1.1320 1.0232 0.9201 0.6963
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31946177
-V(xc)+E(xc) XCENC = 1.37929107
PAW double counting = 5.42953976 -5.42416842
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.61048239
---------------------------------------------------
free energy TOTEN = -11.54528175 eV
energy without entropy = -11.54528175
----------------------------------------- Iteration 3( 12) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.10053E-03 rms(broyden)= 0.99856E-04
rms(prec ) = 0.10452E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7161
3.7423 2.8242 2.4414 1.8030 1.5360 1.1356 1.1356 0.9953 0.8840 0.6632
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31942631
-V(xc)+E(xc) XCENC = 1.37934211
PAW double counting = 5.42995268 -5.42458078
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.61056082
---------------------------------------------------
free energy TOTEN = -11.54527312 eV
energy without entropy = -11.54527312
----------------------------------------- Iteration 3( 13) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.16129E-04 rms(broyden)= 0.15354E-04
rms(prec ) = 0.17926E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7010
3.6212 2.8919 2.5226 2.0421 1.6280 1.3891 1.1557 1.0204 1.0204 0.7829
0.6365
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31939694
-V(xc)+E(xc) XCENC = 1.37933711
PAW double counting = 5.43193499 -5.42656339
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.61058846
---------------------------------------------------
free energy TOTEN = -11.54527669 eV
energy without entropy = -11.54527669
----------------------------------------- Iteration 3( 14) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.16146E-04 rms(broyden)= 0.16005E-04
rms(prec ) = 0.17357E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6833
3.7097 2.9439 2.5878 2.2453 1.5916 1.5916 1.2422 1.1161 0.9425 0.9425
0.7082 0.5785
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31937737
-V(xc)+E(xc) XCENC = 1.37930257
PAW double counting = 5.43224771 -5.42687632
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.61057716
---------------------------------------------------
free energy TOTEN = -11.54528056 eV
energy without entropy = -11.54528056
----------------------------------------- Iteration 3( 15) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.54052E-05 rms(broyden)= 0.53399E-05
rms(prec ) = 0.58445E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6875
4.1073 3.0197 2.6868 2.3309 1.6380 1.6380 1.2968 1.1741 1.0337 0.9619
0.8126 0.6880 0.5498
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31937148
-V(xc)+E(xc) XCENC = 1.37930075
PAW double counting = 5.43243372 -5.42706258
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.61058853
---------------------------------------------------
free energy TOTEN = -11.54528811 eV
energy without entropy = -11.54528811
----------------------------------------- Iteration 3( 16) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.43448E-05 rms(broyden)= 0.43264E-05
rms(prec ) = 0.45264E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6532
4.0220 3.0256 2.6763 2.3885 2.0838 1.5994 1.3865 1.1572 1.0926 0.9817
0.9265 0.7364 0.6196 0.4484
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31937196
-V(xc)+E(xc) XCENC = 1.37930348
PAW double counting = 5.43255724 -5.42718625
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.61058579
---------------------------------------------------
free energy TOTEN = -11.54528328 eV
energy without entropy = -11.54528328
----------------------------------------- Iteration 3( 17) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.20313E-05 rms(broyden)= 0.20237E-05
rms(prec ) = 0.21406E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6054
4.0370 3.0646 2.7647 2.3234 2.2583 1.6251 1.4033 1.1678 1.0827 1.0117
0.9244 0.7608 0.6692 0.5830 0.4048
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31937312
-V(xc)+E(xc) XCENC = 1.37930241
PAW double counting = 5.43248138 -5.42711044
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.61059026
---------------------------------------------------
free energy TOTEN = -11.54529004 eV
energy without entropy = -11.54529004
----------------------------------------- Iteration 3( 18) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.29327E-05 rms(broyden)= 0.29300E-05
rms(prec ) = 0.30697E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6053
4.3872 3.1309 2.8084 2.3660 2.3660 1.7062 1.4497 1.2585 1.0730 0.9998
0.9557 0.7984 0.7984 0.7034 0.5596 0.3241
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31937319
-V(xc)+E(xc) XCENC = 1.37930254
PAW double counting = 5.43247698 -5.42710606
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.61058241
---------------------------------------------------
free energy TOTEN = -11.54528213 eV
energy without entropy = -11.54528213
----------------------------------------- Iteration 3( 19) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.15727E-05 rms(broyden)= 0.15704E-05
rms(prec ) = 0.16588E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5796
4.3666 3.1084 2.7743 2.3804 2.3804 1.7921 1.4487 1.4487 1.1129 1.1129
0.9853 0.9853 0.8906 0.7202 0.6080 0.4624 0.2758
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31937278
-V(xc)+E(xc) XCENC = 1.37930295
PAW double counting = 5.43249815 -5.42712723
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.61058486
---------------------------------------------------
free energy TOTEN = -11.54528377 eV
energy without entropy = -11.54528377
----------------------------------------- Iteration 3( 20) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.22533E-05 rms(broyden)= 0.22521E-05
rms(prec ) = 0.23481E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5378
4.3153 3.1197 2.8004 2.4090 2.4090 1.8980 1.5853 1.4507 1.1270 1.1270
0.9904 0.9904 0.9045 0.7212 0.6151 0.5600 0.4163 0.2411
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31937273
-V(xc)+E(xc) XCENC = 1.37930270
PAW double counting = 5.43248519 -5.42711428
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.61058894
---------------------------------------------------
free energy TOTEN = -11.54528806 eV
energy without entropy = -11.54528806
----------------------------------------- Iteration 3( 21) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.95202E-06 rms(broyden)= 0.95032E-06
rms(prec ) = 0.97669E-06
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5015
4.3199 3.1472 2.8185 2.6114 2.0615 2.0615 1.5986 1.4641 1.1982 1.1982
1.0444 1.0444 0.9098 0.7387 0.6358 0.6358 0.5050 0.3255 0.2093
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31937280
-V(xc)+E(xc) XCENC = 1.37930264
PAW double counting = 5.43247928 -5.42710836
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.61058595
---------------------------------------------------
free energy TOTEN = -11.54528518 eV
energy without entropy = -11.54528518
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 3 : 0.014 -0.116 24.115
dielectric tensor component 3 : 0.005 -0.041 9.591
--------------------------------------------------------------------------------------------------------
PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (e Angst)
-----------------------------------------------------------------------------
0.03438 0.00000 0.01121 ( 0.00195 0.00000 -0.00301)
0.00000 -0.00279 0.00000 ( 0.00000 0.00260 0.00000)
0.01123 0.00000 -0.01164 ( -0.00301 0.00000 0.00362)
PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (C/m^2)
-----------------------------------------------------------------------------
0.00108 0.00000 0.00035
0.00000 -0.00009 0.00000
0.00035 0.00000 -0.00037
POSITION DIRECTION 3 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.51317 5.36919 5.56779 -2.07171 0.05692 -4.15331 ( 0.82156 6.00000)
2.07020 4.67217 2.03869 2.05957 -0.04791 -4.15400 ( 0.82160 6.00000)
5.65357 0.34851 1.49040 -2.05973 -0.05353 -4.15236 ( 0.82153 6.00000)
5.09654 9.69285 5.01949 2.05776 0.06082 -4.14550 ( 0.82154 6.00000)
5.65357 4.67217 1.49040 -2.05973 0.05353 -4.15236 ( 0.82153 6.00000)
5.09654 5.36919 5.01949 2.05776 -0.06082 -4.14550 ( 0.82154 6.00000)
1.51317 9.69285 5.56779 -2.07171 -0.05692 -4.15331 ( 0.82156 6.00000)
2.07020 0.34851 2.03869 2.05957 0.04791 -4.15400 ( 0.82160 6.00000)
0.01182 2.51034 3.98833 0.02605 0.00000 -2.21968 ( 0.82232 6.00000)
3.63155 7.53102 0.45924 -0.01795 0.00000 -2.21132 ( 0.82229 6.00000)
0.04818 7.53102 3.06986 0.01884 0.00000 -2.21021 ( 0.82229 6.00000)
3.53519 2.51034 6.59895 -0.02028 0.00000 -2.21638 ( 0.82228 6.00000)
0.00000 0.00000 3.52909 -0.83388 -1.11731 7.79160 ( -0.29197 12.00000)
3.58337 0.00000 0.00000 0.85169 1.11749 7.79419 ( -0.29206 12.00000)
0.00000 5.02068 3.52909 -0.83388 1.11731 7.79160 ( -0.29197 12.00000)
3.58337 5.02068 0.00000 0.85169 -1.11749 7.79419 ( -0.29206 12.00000)
0.35256 2.51034 0.08055 -0.23378 0.00000 2.74195 ( 1.67372 10.00000)
3.23081 7.53102 3.60964 0.22102 0.00000 2.72871 ( 1.67358 10.00000)
6.81418 7.53102 6.97764 -0.22322 0.00000 2.72827 ( 1.67364 10.00000)
3.93593 2.51034 3.44855 0.22151 0.00000 2.73325 ( 1.67273 10.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): -0.00042 0.00000 0.03584
--------------------------------------------------------------------------------------------------------
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.0581858600
B/A-ratio = 1.0153800314
C/A-ratio = 1.4226542824
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, 7.0581858600)
A2 = ( 7.1667409800, 0.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 10.0413583400, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 2 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
The point group associated with its full space group is C_1h.
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 2 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
The point group associated with its full space group is C_1h.
Subroutine INISYM returns: Found 2 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)
------------------------------------------------------
9.975122 0.000000 0.005041
0.000000 9.776249 0.000000
0.004936 0.000000 9.590912
------------------------------------------------------
--------------------------------------------------------------------------------------------------------
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.0581858600
B/A-ratio = 1.0153800314
C/A-ratio = 1.4226542824
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, 7.0581858600)
A2 = ( 7.1667409800, 0.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 10.0413583400, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 2 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
The point group associated with its full space group is C_1h.
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 2 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
The point group associated with its full space group is C_1h.
Subroutine INISYM returns: Found 2 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
--------------------------------------------------------------------------------------------------------
MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)
------------------------------------------------------
9.975122 0.000000 0.005041
0.000000 9.776249 0.000000
0.004936 0.000000 9.590912
------------------------------------------------------
PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (e Angst)
XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------
x 0.13376 0.00605 0.00303 0.00000 0.00000 -0.01422
y 0.00000 0.00000 0.00000 -0.35620 -0.02560 0.00000
z 0.03438 -0.00279 -0.01164 0.00000 0.00000 0.01121
PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (C/m^2)
XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------
x 0.00422 0.00019 0.00010 0.00000 0.00000 -0.00045
y 0.00000 0.00000 0.00000 -0.01124 -0.00081 0.00000
z 0.00108 -0.00009 -0.00037 0.00000 0.00000 0.00035
BORN EFFECTIVE CHARGES (including local field effects) (in |e|, cummulative output)
---------------------------------------------------------------------------------
ion 1
1 -4.38863 0.05626 -2.12489
2 0.07096 -2.14831 -0.00319
3 -2.07169 0.05692 -4.15511
ion 2
1 -4.37759 0.04395 2.12105
2 0.05407 -2.16030 0.02348
3 2.05959 -0.04791 -4.15579
ion 3
1 -4.39907 -0.04318 -2.13662
2 -0.06562 -2.14102 0.00764
3 -2.05971 -0.05353 -4.15415
ion 4
1 -4.39888 -0.05391 2.13222
2 -0.07753 -2.14947 -0.00022
3 2.05778 0.06082 -4.14729
ion 5
1 -4.39907 0.04318 -2.13662
2 0.06562 -2.14102 -0.00764
3 -2.05971 0.05353 -4.15415
ion 6
1 -4.39888 0.05391 2.13222
2 0.07753 -2.14947 0.00022
3 2.05778 -0.06082 -4.14729
ion 7
1 -4.38863 -0.05626 -2.12489
2 -0.07096 -2.14831 0.00319
3 -2.07169 -0.05692 -4.15511
ion 8
1 -4.37759 -0.04395 2.12105
2 -0.05407 -2.16030 -0.02348
3 2.05959 0.04791 -4.15579
ion 9
1 -1.94699 0.00000 -0.19973
2 0.00000 -6.48346 0.00000
3 0.02607 0.00000 -2.22147
ion 10
1 -1.95332 0.00000 0.20240
2 0.00000 -6.47347 0.00000
3 -0.01793 0.00000 -2.21311
ion 11
1 -1.95271 0.00000 -0.20669
2 0.00000 -6.46602 0.00000
3 0.01886 0.00000 -2.21200
ion 12
1 -1.94913 0.00000 0.19821
2 0.00000 -6.45559 0.00000
3 -0.02026 0.00000 -2.21817
ion 13
1 8.03123 0.00766 0.68461
2 0.02394 8.07760 0.83373
3 -0.83386 -1.11731 7.78981
ion 14
1 8.03582 -0.04386 -0.66495
2 -0.08551 8.06005 -0.82108
3 0.85171 1.11749 7.79240
ion 15
1 8.03123 -0.00766 0.68461
2 -0.02394 8.07760 -0.83373
3 -0.83386 1.11731 7.78981
ion 16
1 8.03582 0.04386 -0.66495
2 0.08551 8.06005 0.82108
3 0.85171 -1.11749 7.79240
ion 17
1 2.69168 0.00000 -0.20927
2 0.00000 2.69388 0.00000
3 -0.23376 0.00000 2.74016
ion 18
1 2.69910 0.00000 0.20626
2 0.00000 2.70360 0.00000
3 0.22104 0.00000 2.72691
ion 19
1 2.70288 0.00000 -0.20795
2 0.00000 2.69824 0.00000
3 -0.22320 0.00000 2.72648
ion 20
1 2.70274 0.00000 0.19393
2 0.00000 2.70575 0.00000
3 0.22154 0.00000 2.73146
--------------------------------------------------------------------------------------------------------
volume of typ 1: 10.5 %
volume of typ 2: 10.1 %
volume of typ 3: 25.6 %
total charge
# of ion s p d tot
------------------------------------------
1 1.154 2.111 0.011 3.275
2 1.154 2.110 0.011 3.275
3 1.154 2.111 0.011 3.275
4 1.154 2.111 0.011 3.275
5 1.154 2.111 0.011 3.275
6 1.154 2.111 0.011 3.275
7 1.154 2.111 0.011 3.275
8 1.154 2.111 0.011 3.276
9 1.155 2.114 0.011 3.280
10 1.155 2.115 0.011 3.281
11 1.155 2.115 0.011 3.281
12 1.155 2.115 0.011 3.281
13 2.095 5.990 1.441 9.526
14 2.095 5.990 1.441 9.526
15 2.095 5.990 1.441 9.526
16 2.095 5.990 1.441 9.526
17 2.018 5.843 0.480 8.341
18 2.018 5.842 0.479 8.339
19 2.018 5.842 0.479 8.339
20 2.017 5.840 0.472 8.330
--------------------------------------------------
tot 30.30 72.67 7.80 110.78
total amount of memory used by VASP MPI-rank0 79041. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 43581. kBytes
fftplans : 307. kBytes
grid : 1566. kBytes
one-center: 311. kBytes
wavefun : 3276. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 460.984
User time (sec): 457.382
System time (sec): 3.602
Elapsed time (sec): 472.596
Maximum memory used (kb): 171964.
Average memory used (kb): N/A
Minor page faults: 30518
Major page faults: 64
Voluntary context switches: 152979