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 23:29:26
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 0.541 0.789- 15 2.57 16 2.58 19 3.14 18 3.35 17 3.51
2 0.289 0.465 0.289- 16 2.56 15 2.57 20 3.18 17 3.38 18 3.46
3 0.789 0.035 0.211- 13 2.56 14 2.57 17 3.18 20 3.38 19 3.46
4 0.711 0.965 0.711- 14 2.56 13 2.57 18 3.18 19 3.38 20 3.46
5 0.789 0.465 0.211- 15 2.56 16 2.57 17 3.18 20 3.38 19 3.46
6 0.711 0.535 0.711- 16 2.56 15 2.57 18 3.18 19 3.38 20 3.46
7 0.211 0.965 0.789- 13 2.56 14 2.57 19 3.18 18 3.38 17 3.46
8 0.289 0.035 0.289- 14 2.56 13 2.57 20 3.18 17 3.38 18 3.46
9 0.993 0.250 0.565- 13 2.55 15 2.55 17 3.18 20 3.23
10 0.507 0.750 0.065- 14 2.55 16 2.55 18 3.18 19 3.23
11 0.007 0.750 0.435- 13 2.55 15 2.55 19 3.18 18 3.23
12 0.493 0.250 0.935- 14 2.55 16 2.55 20 3.18 17 3.23
13 0.000 0.000 0.500- 9 2.55 11 2.55 3 2.56 7 2.56 4 2.57 8 2.57 18 4.09 20 4.09
14 0.500 0.000 0.000- 10 2.55 12 2.55 4 2.56 8 2.56 7 2.57 3 2.57 17 4.09 19 4.09
15 0.000 0.500 0.500- 9 2.55 11 2.55 5 2.56 1 2.57 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 2.58 17 4.09 19 4.09
17 0.049 0.250 0.011- 9 3.18 5 3.18 3 3.18 12 3.23 2 3.38 8 3.38 7 3.46 1 3.51
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 3.35 7 3.38 2 3.46 8 3.46
13 4.09 15 4.09
19 0.951 0.750 0.989- 1 3.14 11 3.18 7 3.18 10 3.23 6 3.38 4 3.38 3 3.46 5 3.46
14 4.09 16 4.09
20 0.549 0.250 0.489- 12 3.18 8 3.18 2 3.18 9 3.23 5 3.38 3 3.38 6 3.46 4 3.46
13 4.09 15 4.09
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.0581858600
B/A-ratio = 1.0153800314
C/A-ratio = 1.4226542824
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, 7.0581858600)
A2 = ( 7.1667409800, 0.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 10.0413583400, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 507.9340
direct lattice vectors reciprocal lattice vectors
7.166740980 0.000000000 0.000000000 0.139533437 0.000000000 0.000000000
0.000000000 10.041358340 0.000000000 0.000000000 0.099588120 0.000000000
0.000000000 0.000000000 7.058185860 0.000000000 0.000000000 0.141679465
length of vectors
7.166740980 10.041358340 7.058185860 0.139533437 0.099588120 0.141679465
position of ions in fractional coordinates (direct lattice)
0.211137500 0.540682350 0.788841000
0.288862500 0.465292650 0.288841000
0.788862500 0.034707350 0.211159000
0.711137500 0.965292650 0.711159000
0.788862500 0.465292650 0.211159000
0.711137500 0.534707350 0.711159000
0.211137500 0.965292650 0.788841000
0.288862500 0.034707350 0.288841000
0.993276940 0.250000000 0.565064560
0.506723060 0.750000000 0.065064560
0.006723060 0.750000000 0.434935440
0.493276940 0.250000000 0.934935440
0.000000000 0.000000000 0.500000000
0.500000000 0.000000000 0.000000000
0.000000000 0.500000000 0.500000000
0.500000000 0.500000000 0.000000000
0.049194470 0.250000000 0.011411640
0.450805530 0.750000000 0.511411640
0.950805530 0.750000000 0.988588360
0.549194470 0.250000000 0.488588360
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 4 3 4
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.034883359 0.000000000 0.000000000 0.250000000 0.000000000 0.000000000
0.000000000 0.033196040 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.035419866 0.000000000 0.000000000 0.250000000
Length of vectors
0.034883359 0.033196040 0.035419866
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 26 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.250000 0.000000 0.000000 2.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.333333 0.000000 2.000000
0.250000 0.333333 0.000000 2.000000
0.250000 -0.333333 0.000000 2.000000
0.500000 0.333333 0.000000 2.000000
0.000000 0.000000 0.250000 2.000000
0.250000 0.000000 0.250000 2.000000
-0.250000 0.000000 0.250000 2.000000
0.500000 0.000000 0.250000 2.000000
0.000000 0.333333 0.250000 2.000000
0.000000 -0.333333 0.250000 2.000000
0.250000 0.333333 0.250000 2.000000
-0.250000 -0.333333 0.250000 2.000000
0.250000 -0.333333 -0.250000 2.000000
-0.250000 0.333333 -0.250000 2.000000
0.500000 0.333333 0.250000 2.000000
0.500000 -0.333333 0.250000 2.000000
0.000000 0.000000 0.500000 1.000000
0.250000 0.000000 0.500000 2.000000
0.500000 0.000000 0.500000 1.000000
0.000000 0.333333 0.500000 2.000000
0.250000 0.333333 0.500000 2.000000
0.250000 -0.333333 0.500000 2.000000
0.500000 0.333333 0.500000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.034883 0.000000 0.000000 2.000000
0.069767 0.000000 0.000000 1.000000
0.000000 0.033196 0.000000 2.000000
0.034883 0.033196 0.000000 2.000000
0.034883 -0.033196 0.000000 2.000000
0.069767 0.033196 0.000000 2.000000
0.000000 0.000000 0.035420 2.000000
0.034883 0.000000 0.035420 2.000000
-0.034883 0.000000 0.035420 2.000000
0.069767 0.000000 0.035420 2.000000
0.000000 0.033196 0.035420 2.000000
0.000000 -0.033196 0.035420 2.000000
0.034883 0.033196 0.035420 2.000000
-0.034883 -0.033196 0.035420 2.000000
0.034883 -0.033196 -0.035420 2.000000
-0.034883 0.033196 -0.035420 2.000000
0.069767 0.033196 0.035420 2.000000
0.069767 -0.033196 0.035420 2.000000
0.000000 0.000000 0.070840 1.000000
0.034883 0.000000 0.070840 2.000000
0.069767 0.000000 0.070840 1.000000
0.000000 0.033196 0.070840 2.000000
0.034883 0.033196 0.070840 2.000000
0.034883 -0.033196 0.070840 2.000000
0.069767 0.033196 0.070840 2.000000
Subroutine IBZKPT_HF returns following result:
==============================================
Found 48 k-points in 1st BZ
the following 48 k-points will be used (e.g. in the exchange kernel)
Following reciprocal coordinates: # in IRBZ
0.000000 0.000000 0.000000 0.02083333 1 t-inv F
0.250000 0.000000 0.000000 0.02083333 2 t-inv F
0.500000 0.000000 0.000000 0.02083333 3 t-inv F
0.000000 0.333333 0.000000 0.02083333 4 t-inv F
0.250000 0.333333 0.000000 0.02083333 5 t-inv F
0.250000 -0.333333 0.000000 0.02083333 6 t-inv F
0.500000 0.333333 0.000000 0.02083333 7 t-inv F
0.000000 0.000000 0.250000 0.02083333 8 t-inv F
0.250000 0.000000 0.250000 0.02083333 9 t-inv F
-0.250000 0.000000 0.250000 0.02083333 10 t-inv F
0.500000 0.000000 0.250000 0.02083333 11 t-inv F
0.000000 0.333333 0.250000 0.02083333 12 t-inv F
0.000000 -0.333333 0.250000 0.02083333 13 t-inv F
0.250000 0.333333 0.250000 0.02083333 14 t-inv F
-0.250000 -0.333333 0.250000 0.02083333 15 t-inv F
0.250000 -0.333333 -0.250000 0.02083333 16 t-inv F
-0.250000 0.333333 -0.250000 0.02083333 17 t-inv F
0.500000 0.333333 0.250000 0.02083333 18 t-inv F
0.500000 -0.333333 0.250000 0.02083333 19 t-inv F
0.000000 0.000000 0.500000 0.02083333 20 t-inv F
0.250000 0.000000 0.500000 0.02083333 21 t-inv F
0.500000 0.000000 0.500000 0.02083333 22 t-inv F
0.000000 0.333333 0.500000 0.02083333 23 t-inv F
0.250000 0.333333 0.500000 0.02083333 24 t-inv F
0.250000 -0.333333 0.500000 0.02083333 25 t-inv F
0.500000 0.333333 0.500000 0.02083333 26 t-inv F
-0.250000 0.000000 0.000000 0.02083333 2 t-inv T
0.000000 -0.333333 0.000000 0.02083333 4 t-inv T
-0.250000 -0.333333 0.000000 0.02083333 5 t-inv T
-0.250000 0.333333 0.000000 0.02083333 6 t-inv T
-0.500000 -0.333333 0.000000 0.02083333 7 t-inv T
0.000000 0.000000 -0.250000 0.02083333 8 t-inv T
-0.250000 0.000000 -0.250000 0.02083333 9 t-inv T
0.250000 0.000000 -0.250000 0.02083333 10 t-inv T
-0.500000 0.000000 -0.250000 0.02083333 11 t-inv T
0.000000 -0.333333 -0.250000 0.02083333 12 t-inv T
0.000000 0.333333 -0.250000 0.02083333 13 t-inv T
-0.250000 -0.333333 -0.250000 0.02083333 14 t-inv T
0.250000 0.333333 -0.250000 0.02083333 15 t-inv T
-0.250000 0.333333 0.250000 0.02083333 16 t-inv T
0.250000 -0.333333 0.250000 0.02083333 17 t-inv T
-0.500000 -0.333333 -0.250000 0.02083333 18 t-inv T
-0.500000 0.333333 -0.250000 0.02083333 19 t-inv T
-0.250000 0.000000 -0.500000 0.02083333 21 t-inv T
0.000000 -0.333333 -0.500000 0.02083333 23 t-inv T
-0.250000 -0.333333 -0.500000 0.02083333 24 t-inv T
-0.250000 0.333333 -0.500000 0.02083333 25 t-inv T
-0.500000 -0.333333 -0.500000 0.02083333 26 t-inv T
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 26 k-points in BZ NKDIM = 26 number of bands NBANDS= 128
number of dos NEDOS = 301 number of ions NIONS = 20
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 31360
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 4064
dimension x,y,z NGX = 28 NGY = 40 NGZ = 28
dimension x,y,z NGXF= 56 NGYF= 80 NGZF= 56
support grid NGXF= 56 NGYF= 80 NGZF= 56
ions per type = 12 4 4
NGX,Y,Z is equivalent to a cutoff of 6.50, 6.62, 6.60 a.u.
NGXF,Y,Z is equivalent to a cutoff of 12.99, 13.24, 13.19 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 258.7 eV 19.01 Ry 4.36 a.u. 9.40 13.17 9.26*2*pi/ulx,y,z
ENINI = 258.7 initial cutoff
ENAUG = 461.3 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-05 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.117E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 32.07 91.22137.33
Ionic Valenz
ZVAL = 6.00 12.00 10.00
Atomic Wigner-Seitz radii
RWIGS = 1.02 1.45 1.98
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 160.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 0; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.20E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 25.40 171.39
Fermi-wavevector in a.u.,A,eV,Ry = 1.113899 2.104964 16.881708 1.240771
Thomas-Fermi vector in A = 2.250488
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= T determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 48
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Gauss-broadening in eV SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 258.69
volume of cell : 507.93
direct lattice vectors reciprocal lattice vectors
7.166740980 0.000000000 0.000000000 0.139533437 0.000000000 0.000000000
0.000000000 10.041358340 0.000000000 0.000000000 0.099588120 0.000000000
0.000000000 0.000000000 7.058185860 0.000000000 0.000000000 0.141679465
length of vectors
7.166740980 10.041358340 7.058185860 0.139533437 0.099588120 0.141679465
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.021
0.03488336 0.00000000 0.00000000 0.042
0.06976672 0.00000000 0.00000000 0.021
0.00000000 0.03319604 0.00000000 0.042
0.03488336 0.03319604 0.00000000 0.042
0.03488336 -0.03319604 0.00000000 0.042
0.06976672 0.03319604 0.00000000 0.042
0.00000000 0.00000000 0.03541987 0.042
0.03488336 0.00000000 0.03541987 0.042
-0.03488336 0.00000000 0.03541987 0.042
0.06976672 0.00000000 0.03541987 0.042
0.00000000 0.03319604 0.03541987 0.042
0.00000000 -0.03319604 0.03541987 0.042
0.03488336 0.03319604 0.03541987 0.042
-0.03488336 -0.03319604 0.03541987 0.042
0.03488336 -0.03319604 -0.03541987 0.042
-0.03488336 0.03319604 -0.03541987 0.042
0.06976672 0.03319604 0.03541987 0.042
0.06976672 -0.03319604 0.03541987 0.042
0.00000000 0.00000000 0.07083973 0.021
0.03488336 0.00000000 0.07083973 0.042
0.06976672 0.00000000 0.07083973 0.021
0.00000000 0.03319604 0.07083973 0.042
0.03488336 0.03319604 0.07083973 0.042
0.03488336 -0.03319604 0.07083973 0.042
0.06976672 0.03319604 0.07083973 0.042
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.021
0.25000000 0.00000000 0.00000000 0.042
0.50000000 0.00000000 0.00000000 0.021
0.00000000 0.33333333 0.00000000 0.042
0.25000000 0.33333333 0.00000000 0.042
0.25000000 -0.33333333 0.00000000 0.042
0.50000000 0.33333333 0.00000000 0.042
0.00000000 0.00000000 0.25000000 0.042
0.25000000 0.00000000 0.25000000 0.042
-0.25000000 0.00000000 0.25000000 0.042
0.50000000 0.00000000 0.25000000 0.042
0.00000000 0.33333333 0.25000000 0.042
0.00000000 -0.33333333 0.25000000 0.042
0.25000000 0.33333333 0.25000000 0.042
-0.25000000 -0.33333333 0.25000000 0.042
0.25000000 -0.33333333 -0.25000000 0.042
-0.25000000 0.33333333 -0.25000000 0.042
0.50000000 0.33333333 0.25000000 0.042
0.50000000 -0.33333333 0.25000000 0.042
0.00000000 0.00000000 0.50000000 0.021
0.25000000 0.00000000 0.50000000 0.042
0.50000000 0.00000000 0.50000000 0.021
0.00000000 0.33333333 0.50000000 0.042
0.25000000 0.33333333 0.50000000 0.042
0.25000000 -0.33333333 0.50000000 0.042
0.50000000 0.33333333 0.50000000 0.042
position of ions in fractional coordinates (direct lattice)
0.21113750 0.54068235 0.78884100
0.28886250 0.46529265 0.28884100
0.78886250 0.03470735 0.21115900
0.71113750 0.96529265 0.71115900
0.78886250 0.46529265 0.21115900
0.71113750 0.53470735 0.71115900
0.21113750 0.96529265 0.78884100
0.28886250 0.03470735 0.28884100
0.99327694 0.25000000 0.56506456
0.50672306 0.75000000 0.06506456
0.00672306 0.75000000 0.43493544
0.49327694 0.25000000 0.93493544
0.00000000 0.00000000 0.50000000
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 5.42918522 5.56778639
2.07020272 4.67217023 2.03869346
5.65357321 0.34850894 1.49039947
5.09653826 9.69284940 5.01949240
5.65357321 4.67217023 1.49039947
5.09653826 5.36918811 5.01949240
1.51316777 9.69284940 5.56778639
2.07020272 0.34850894 2.03869346
7.11855855 2.51033959 3.98833069
3.63155292 7.53101875 0.45923776
0.04818243 7.53101875 3.06985517
3.53518806 2.51033959 6.59894810
0.00000000 0.00000000 3.52909293
3.58337049 0.00000000 0.00000000
0.00000000 5.02067917 3.52909293
3.58337049 5.02067917 0.00000000
0.35256402 2.51033959 0.08054548
3.23080647 7.53101875 3.60963841
6.81417696 7.53101875 6.97764038
3.93593451 2.51033959 3.44854745
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 4831
k-point 2 : 0.2500 0.0000 0.0000 plane waves: 4797
k-point 3 : 0.5000 0.0000 0.0000 plane waves: 4778
k-point 4 : 0.0000 0.3333 0.0000 plane waves: 4806
k-point 5 : 0.2500 0.3333 0.0000 plane waves: 4800
k-point 6 : 0.2500-0.3333 0.0000 plane waves: 4800
k-point 7 : 0.5000 0.3333 0.0000 plane waves: 4806
k-point 8 : 0.0000 0.0000 0.2500 plane waves: 4789
k-point 9 : 0.2500 0.0000 0.2500 plane waves: 4804
k-point 10 : -0.2500 0.0000 0.2500 plane waves: 4804
k-point 11 : 0.5000 0.0000 0.2500 plane waves: 4780
k-point 12 : 0.0000 0.3333 0.2500 plane waves: 4804
k-point 13 : 0.0000-0.3333 0.2500 plane waves: 4804
k-point 14 : 0.2500 0.3333 0.2500 plane waves: 4798
k-point 15 : -0.2500-0.3333 0.2500 plane waves: 4798
k-point 16 : 0.2500-0.3333-0.2500 plane waves: 4798
k-point 17 : -0.2500 0.3333-0.2500 plane waves: 4798
k-point 18 : 0.5000 0.3333 0.2500 plane waves: 4788
k-point 19 : 0.5000-0.3333 0.2500 plane waves: 4788
k-point 20 : 0.0000 0.0000 0.5000 plane waves: 4806
k-point 21 : 0.2500 0.0000 0.5000 plane waves: 4798
k-point 22 : 0.5000 0.0000 0.5000 plane waves: 4804
k-point 23 : 0.0000 0.3333 0.5000 plane waves: 4814
k-point 24 : 0.2500 0.3333 0.5000 plane waves: 4790
k-point 25 : 0.2500-0.3333 0.5000 plane waves: 4790
k-point 26 : 0.5000 0.3333 0.5000 plane waves: 4800
maximum and minimum number of plane-waves per node : 4831 4778
maximum number of plane-waves: 4831
maximum index in each direction:
IXMAX= 9 IYMAX= 13 IZMAX= 9
IXMIN= -9 IYMIN= -13 IZMIN= -9
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 40 to avoid them
WARNING: aliasing errors must be expected set NGY to 54 to avoid them
WARNING: aliasing errors must be expected set NGZ to 40 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 92631. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 56188. kBytes
fftplans : 307. kBytes
grid : 1566. kBytes
one-center: 311. kBytes
wavefun : 4259. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 19 NGY = 27 NGZ = 19
(NGX = 56 NGY = 80 NGZ = 56)
gives a total of 9747 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 160.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 270 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.222
Maximum number of real-space cells 3x 2x 3
Maximum number of reciprocal cells 3x 3x 2
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6656
total energy-change (2. order) : 0.6036802E+03 (-0.5419470E+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 = -9041.31781918
-Hartree energ DENC = -2176.04682436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.35141172
PAW double counting = 8695.42488641 -8570.76087583
entropy T*S EENTRO = -0.00906339
eigenvalues EBANDS = -576.82010666
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 603.68023047 eV
energy without entropy = 603.68929386 energy(sigma->0) = 603.68476217
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9600
total energy-change (2. order) :-0.7026197E+03 (-0.6921227E+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 = -9041.31781918
-Hartree energ DENC = -2176.04682436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.35141172
PAW double counting = 8695.42488641 -8570.76087583
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1279.44890039
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.93949987 eV
energy without entropy = -98.93949987 energy(sigma->0) = -98.93949987
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12992
total energy-change (2. order) :-0.4034014E+02 (-0.4027671E+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 = -9041.31781918
-Hartree energ DENC = -2176.04682436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.35141172
PAW double counting = 8695.42488641 -8570.76087583
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1319.78904382
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.27964329 eV
energy without entropy = -139.27964329 energy(sigma->0) = -139.27964329
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9216
total energy-change (2. order) :-0.3668623E+00 (-0.3668247E+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 = -9041.31781918
-Hartree energ DENC = -2176.04682436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.35141172
PAW double counting = 8695.42488641 -8570.76087583
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1320.15590616
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.64650563 eV
energy without entropy = -139.64650563 energy(sigma->0) = -139.64650563
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11200
total energy-change (2. order) :-0.6414956E-02 (-0.6414876E-02)
number of electron 160.0000200 magnetization
augmentation part -16.1312291 magnetization
Broyden mixing:
rms(total) = 0.31099E+01 rms(broyden)= 0.31096E+01
rms(prec ) = 0.36112E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9041.31781918
-Hartree energ DENC = -2176.04682436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.35141172
PAW double counting = 8695.42488641 -8570.76087583
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1320.16232111
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.65292059 eV
energy without entropy = -139.65292059 energy(sigma->0) = -139.65292059
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8128
total energy-change (2. order) : 0.1193429E+02 (-0.3278412E+01)
number of electron 160.0000187 magnetization
augmentation part -15.2639704 magnetization
Broyden mixing:
rms(total) = 0.15948E+01 rms(broyden)= 0.15946E+01
rms(prec ) = 0.16411E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4352
1.4352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9041.31781918
-Hartree energ DENC = -2113.53689283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 447.02465661
PAW double counting = 10936.06723768 -10826.80875663
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.00567994
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.71863253 eV
energy without entropy = -127.71863253 energy(sigma->0) = -127.71863253
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11200
total energy-change (2. order) :-0.3485931E-01 (-0.2659443E+00)
number of electron 160.0000182 magnetization
augmentation part -15.3007857 magnetization
Broyden mixing:
rms(total) = 0.87464E+00 rms(broyden)= 0.87453E+00
rms(prec ) = 0.90035E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8309
1.2133 2.4486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9041.31781918
-Hartree energ DENC = -2103.68213089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 447.61645026
PAW double counting = 13423.55598046 -13317.15871736
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1363.62587688
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.75349184 eV
energy without entropy = -127.75349184 energy(sigma->0) = -127.75349184
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8000
total energy-change (2. order) :-0.6780100E-01 (-0.8397322E-01)
number of electron 160.0000182 magnetization
augmentation part -15.4887109 magnetization
Broyden mixing:
rms(total) = 0.15343E+00 rms(broyden)= 0.15338E+00
rms(prec ) = 0.20913E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4967
2.3756 1.0572 1.0572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9041.31781918
-Hartree energ DENC = -2116.25747026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.70994967
PAW double counting = 16304.15989082 -16194.44644588
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1355.52801976
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.82129283 eV
energy without entropy = -127.82129283 energy(sigma->0) = -127.82129283
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9664
total energy-change (2. order) : 0.5329387E-01 (-0.3003643E-01)
number of electron 160.0000182 magnetization
augmentation part -15.3726269 magnetization
Broyden mixing:
rms(total) = 0.48805E-01 rms(broyden)= 0.48780E-01
rms(prec ) = 0.59392E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4007
2.2604 1.3728 0.9848 0.9848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9041.31781918
-Hartree energ DENC = -2111.30398906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.73629066
PAW double counting = 16157.18292486 -16048.50918643
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1359.41484156
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.76799896 eV
energy without entropy = -127.76799896 energy(sigma->0) = -127.76799896
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9088
total energy-change (2. order) :-0.4025809E-03 (-0.1889722E-02)
number of electron 160.0000182 magnetization
augmentation part -15.4003052 magnetization
Broyden mixing:
rms(total) = 0.22272E-01 rms(broyden)= 0.22266E-01
rms(prec ) = 0.27988E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5676
2.6495 2.2796 1.0565 1.0565 0.7957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9041.31781918
-Hartree energ DENC = -2113.67572505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.81537340
PAW double counting = 16084.94264197 -15975.84272372
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1357.54877072
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.76840155 eV
energy without entropy = -127.76840155 energy(sigma->0) = -127.76840155
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9728
total energy-change (2. order) :-0.1985870E-02 (-0.2958679E-03)
number of electron 160.0000182 magnetization
augmentation part -15.3948009 magnetization
Broyden mixing:
rms(total) = 0.13341E-01 rms(broyden)= 0.13340E-01
rms(prec ) = 0.15593E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4950
2.5616 2.3152 1.2657 1.0580 0.8849 0.8849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9041.31781918
-Hartree energ DENC = -2115.03668964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.94943379
PAW double counting = 16103.16321102 -15993.75355067
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.63359448
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.77038742 eV
energy without entropy = -127.77038742 energy(sigma->0) = -127.77038742
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10048
total energy-change (2. order) : 0.7588955E-04 (-0.7329093E-04)
number of electron 160.0000182 magnetization
augmentation part -15.3878328 magnetization
Broyden mixing:
rms(total) = 0.34970E-02 rms(broyden)= 0.34956E-02
rms(prec ) = 0.38655E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5588
2.6311 2.6311 1.4372 1.4372 0.9792 0.9792 0.8165
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9041.31781918
-Hartree energ DENC = -2114.65857632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.94104481
PAW double counting = 16092.72389380 -15983.40940967
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.90806672
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.77031153 eV
energy without entropy = -127.77031153 energy(sigma->0) = -127.77031153
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9664
total energy-change (2. order) :-0.5043353E-04 (-0.9815912E-05)
number of electron 160.0000182 magnetization
augmentation part -15.3893896 magnetization
Broyden mixing:
rms(total) = 0.29991E-02 rms(broyden)= 0.29990E-02
rms(prec ) = 0.36105E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5363
2.8745 2.2957 1.8746 1.2604 1.2604 0.8850 0.9199 0.9199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9041.31781918
-Hartree energ DENC = -2114.78692050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.94536683
PAW double counting = 16078.84464991 -15969.52678953
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.78747125
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.77036196 eV
energy without entropy = -127.77036196 energy(sigma->0) = -127.77036196
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9792
total energy-change (2. order) : 0.3122235E-05 (-0.5713652E-05)
number of electron 160.0000182 magnetization
augmentation part -15.3878307 magnetization
Broyden mixing:
rms(total) = 0.67416E-03 rms(broyden)= 0.67388E-03
rms(prec ) = 0.81234E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5829
3.0568 2.5650 1.8059 1.5669 1.3329 1.1987 0.9089 0.9054 0.9054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9041.31781918
-Hartree energ DENC = -2114.69780466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.94686615
PAW double counting = 16085.42544250 -15976.13228336
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.85338205
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.77035884 eV
energy without entropy = -127.77035884 energy(sigma->0) = -127.77035884
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9792
total energy-change (2. order) :-0.1762201E-06 (-0.5176773E-06)
number of electron 160.0000182 magnetization
augmentation part -15.3878307 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9041.31781918
-Hartree energ DENC = -2114.72709004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.94786824
PAW double counting = 16084.18016964 -15974.88550112
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.82660831
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.77035901 eV
energy without entropy = -127.77035901 energy(sigma->0) = -127.77035901
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9698 1.0638 1.2192
(the norm of the test charge is 1.0000)
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E-fermi : 3.9310 XC(G=0): -9.4179 alpha+bet :-11.1188
Fermi energy: 3.9309740910
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127 11.8977 0.00000
128 11.9115 0.00000
k-point 25 : 0.2500 -0.3333 0.5000
band No. band energies occupation
1 -45.3274 2.00000
2 -45.3271 2.00000
3 -45.3186 2.00000
4 -45.3186 2.00000
5 -23.3762 2.00000
6 -23.3760 2.00000
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13 -23.3582 2.00000
14 -23.3566 2.00000
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16 -23.3499 2.00000
17 -22.8292 2.00000
18 -22.8173 2.00000
19 -22.7928 2.00000
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21 -8.8010 2.00000
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24 -8.6338 2.00000
25 -8.4731 2.00000
26 -8.4652 2.00000
27 -8.2143 2.00000
28 -8.2051 2.00000
29 -8.1367 2.00000
30 -8.1226 2.00000
31 -8.0950 2.00000
32 -8.0881 2.00000
33 -7.5053 2.00000
34 -7.4918 2.00000
35 -7.3797 2.00000
36 -7.3690 2.00000
37 -7.2961 2.00000
38 -7.2936 2.00000
39 -7.1368 2.00000
40 -7.1270 2.00000
41 -7.0487 2.00000
42 -7.0399 2.00000
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45 -0.0636 2.00000
46 -0.0590 2.00000
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50 0.5581 2.00000
51 0.5915 2.00000
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53 0.9168 2.00000
54 0.9227 2.00000
55 1.1350 2.00000
56 1.1452 2.00000
57 1.1814 2.00000
58 1.1882 2.00000
59 1.2621 2.00000
60 1.2670 2.00000
61 1.4493 2.00000
62 1.4570 2.00000
63 1.5007 2.00000
64 1.5083 2.00000
65 1.8435 2.00000
66 1.8531 2.00000
67 2.1799 2.00000
68 2.1847 2.00000
69 2.6106 2.00000
70 2.6124 2.00000
71 2.6857 2.00000
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73 2.7920 2.00000
74 2.8007 2.00000
75 2.9735 2.00000
76 2.9805 2.00000
77 3.0681 2.00000
78 3.0775 2.00000
79 3.4120 2.00000
80 3.4197 2.00000
81 5.4693 0.00000
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83 6.0953 0.00000
84 6.0991 0.00000
85 6.1577 0.00000
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88 6.3463 0.00000
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93 7.7112 0.00000
94 7.7141 0.00000
95 7.9822 0.00000
96 7.9916 0.00000
97 8.2231 0.00000
98 8.2351 0.00000
99 8.5063 0.00000
100 8.5177 0.00000
101 8.7504 0.00000
102 8.7544 0.00000
103 8.8508 0.00000
104 8.8556 0.00000
105 9.0752 0.00000
106 9.0866 0.00000
107 9.3432 0.00000
108 9.3580 0.00000
109 9.4592 0.00000
110 9.4744 0.00000
111 9.5527 0.00000
112 9.5667 0.00000
113 9.8536 0.00000
114 9.8636 0.00000
115 10.0443 0.00000
116 10.0557 0.00000
117 10.2207 0.00000
118 10.2334 0.00000
119 10.4003 0.00000
120 10.4091 0.00000
121 11.1546 0.00000
122 11.1752 0.00000
123 11.4566 0.00000
124 11.4781 0.00000
125 11.7478 0.00000
126 11.7532 0.00000
127 11.8939 0.00000
128 11.9094 0.00000
k-point 26 : 0.5000 0.3333 0.5000
band No. band energies occupation
1 -45.3274 2.00000
2 -45.3272 2.00000
3 -45.3187 2.00000
4 -45.3186 2.00000
5 -23.3771 2.00000
6 -23.3767 2.00000
7 -23.3746 2.00000
8 -23.3732 2.00000
9 -23.3684 2.00000
10 -23.3681 2.00000
11 -23.3636 2.00000
12 -23.3636 2.00000
13 -23.3564 2.00000
14 -23.3546 2.00000
15 -23.3483 2.00000
16 -23.3480 2.00000
17 -22.8291 2.00000
18 -22.8172 2.00000
19 -22.7926 2.00000
20 -22.7840 2.00000
21 -8.8699 2.00000
22 -8.8666 2.00000
23 -8.6817 2.00000
24 -8.6757 2.00000
25 -8.4191 2.00000
26 -8.4166 2.00000
27 -8.2471 2.00000
28 -8.2402 2.00000
29 -8.0569 2.00000
30 -8.0543 2.00000
31 -8.0214 2.00000
32 -8.0206 2.00000
33 -7.5711 2.00000
34 -7.5608 2.00000
35 -7.4651 2.00000
36 -7.4606 2.00000
37 -7.2616 2.00000
38 -7.2584 2.00000
39 -7.1386 2.00000
40 -7.1342 2.00000
41 -6.9143 2.00000
42 -6.9108 2.00000
43 -6.9045 2.00000
44 -6.8957 2.00000
45 -0.1441 2.00000
46 -0.1375 2.00000
47 -0.0023 2.00000
48 0.0043 2.00000
49 0.3788 2.00000
50 0.3835 2.00000
51 0.5397 2.00000
52 0.5410 2.00000
53 0.9818 2.00000
54 0.9847 2.00000
55 1.0104 2.00000
56 1.0170 2.00000
57 1.2815 2.00000
58 1.2859 2.00000
59 1.4098 2.00000
60 1.4159 2.00000
61 1.6578 2.00000
62 1.6620 2.00000
63 1.8150 2.00000
64 1.8203 2.00000
65 1.9232 2.00000
66 1.9357 2.00000
67 2.2112 2.00000
68 2.2147 2.00000
69 2.3129 2.00000
70 2.3200 2.00000
71 2.5109 2.00000
72 2.5165 2.00000
73 2.8261 2.00000
74 2.8322 2.00000
75 2.8532 2.00000
76 2.8617 2.00000
77 2.9709 2.00000
78 2.9795 2.00000
79 3.4430 2.00000
80 3.4480 2.00000
81 5.3267 0.00000
82 5.3332 0.00000
83 6.0898 0.00000
84 6.1061 0.00000
85 6.1143 0.00000
86 6.1208 0.00000
87 6.2568 0.00000
88 6.2617 0.00000
89 6.6604 0.00000
90 6.6781 0.00000
91 6.7432 0.00000
92 6.7562 0.00000
93 7.5940 0.00000
94 7.5960 0.00000
95 7.7876 0.00000
96 7.7935 0.00000
97 8.4421 0.00000
98 8.4490 0.00000
99 8.5821 0.00000
100 8.5886 0.00000
101 8.7948 0.00000
102 8.8037 0.00000
103 9.0116 0.00000
104 9.0172 0.00000
105 9.1743 0.00000
106 9.1807 0.00000
107 9.3076 0.00000
108 9.3175 0.00000
109 9.3487 0.00000
110 9.3598 0.00000
111 9.8091 0.00000
112 9.8264 0.00000
113 10.0184 0.00000
114 10.0280 0.00000
115 10.1402 0.00000
116 10.1439 0.00000
117 10.3755 0.00000
118 10.3789 0.00000
119 10.4590 0.00000
120 10.4665 0.00000
121 11.4064 0.00000
122 11.4191 0.00000
123 11.4575 0.00000
124 11.4753 0.00000
125 11.4867 0.00000
126 11.5139 0.00000
127 11.7740 0.00000
128 11.7941 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
39.525 45.391 -0.002 -0.002 0.002 -0.003 -0.002 0.002
45.391 52.131 -0.003 -0.002 0.002 -0.003 -0.003 0.003
-0.002 -0.003 8.261 -0.000 -0.000 11.199 -0.000 -0.000
-0.002 -0.002 -0.000 8.265 0.004 -0.000 11.204 0.005
0.002 0.002 -0.000 0.004 8.265 -0.000 0.005 11.204
-0.003 -0.003 11.199 -0.000 -0.000 15.200 -0.001 -0.000
-0.002 -0.003 -0.000 11.204 0.005 -0.001 15.206 0.006
0.002 0.003 -0.000 0.005 11.204 -0.000 0.006 15.207
total augmentation occupancy for first ion, spin component: 1
9.152 -4.924 -0.199 -0.255 0.123 0.059 0.100 -0.042
-4.924 3.030 0.181 0.222 -0.112 -0.048 -0.080 0.035
-0.199 0.181 3.800 0.008 -0.040 -1.057 0.005 0.017
-0.255 0.222 0.008 4.327 0.529 0.005 -1.348 -0.291
0.123 -0.112 -0.040 0.529 4.348 0.017 -0.291 -1.360
0.059 -0.048 -1.057 0.005 0.017 0.315 -0.002 -0.008
0.100 -0.080 0.005 -1.348 -0.291 -0.002 0.447 0.132
-0.042 0.035 0.017 -0.291 -1.360 -0.008 0.132 0.453
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 565.26314 565.26314 565.26314
Ewald -3052.79080 -2951.06997 -3037.48279 -2.24322 2.37491 -5.03339
Hartree 685.35925 740.29294 689.07238 -0.98203 1.11338 -2.12981
E(xc) -591.85987 -591.68699 -591.81459 -0.00657 0.00632 -0.01376
Local -507.44099 -664.36901 -526.16527 3.20393 -3.48332 7.20081
n-local 708.27345 709.76554 709.43052 -0.01346 0.01541 -0.05121
augment -226.19755 -226.21454 -226.48619 0.00048 0.00021 -0.00445
Kinetic 2417.41339 2416.11438 2415.85108 -0.01837 0.00567 -0.09311
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.9799910 -1.9045266 -2.3317204 -0.0592307 0.0325844 -0.1249055
in kB -6.2454901 -6.0074529 -7.3549511 -0.1868316 0.1027810 -0.3939896
external PRESSURE = -6.5359647 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
-----------------------------------------------------------------------------------------------
0.119E+02 -.110E+02 -.191E+02 -.122E+02 0.113E+02 0.193E+02 0.313E+00 -.596E+00 -.168E+00 0.151E-03 -.282E-03 -.116E-03
-.123E+02 0.136E+02 -.188E+02 0.125E+02 -.138E+02 0.189E+02 -.254E+00 0.233E+00 -.108E+00 -.989E-04 0.208E-03 -.154E-03
-.123E+02 -.132E+02 0.188E+02 0.126E+02 0.134E+02 -.189E+02 -.251E+00 -.214E+00 0.109E+00 -.104E-03 -.216E-03 0.167E-03
0.123E+02 0.120E+02 0.189E+02 -.126E+02 -.122E+02 -.190E+02 0.254E+00 0.264E+00 0.109E+00 0.154E-03 0.234E-03 0.117E-03
-.124E+02 0.132E+02 0.189E+02 0.127E+02 -.135E+02 -.190E+02 -.262E+00 0.267E+00 0.115E+00 -.150E-03 0.213E-03 0.112E-03
0.124E+02 -.114E+02 0.188E+02 -.126E+02 0.117E+02 -.189E+02 0.253E+00 -.277E+00 0.109E+00 0.971E-04 -.237E-03 0.167E-03
0.123E+02 0.113E+02 -.188E+02 -.126E+02 -.116E+02 0.189E+02 0.256E+00 0.269E+00 -.111E+00 0.104E-03 0.244E-03 -.167E-03
-.123E+02 -.133E+02 -.188E+02 0.126E+02 0.136E+02 0.189E+02 -.256E+00 -.238E+00 -.112E+00 -.151E-03 -.214E-03 -.116E-03
-.131E+02 -.788E+00 -.306E+02 0.132E+02 0.814E+00 0.308E+02 -.194E-01 0.167E-01 -.212E+00 0.578E-04 -.356E-04 -.960E-04
0.119E+02 -.124E+00 -.306E+02 -.120E+02 0.139E+00 0.308E+02 0.754E-01 0.246E-02 -.229E+00 -.422E-04 -.225E-04 -.113E-03
0.130E+02 -.122E+00 0.306E+02 -.131E+02 0.136E+00 -.309E+02 0.359E-01 0.575E-02 0.224E+00 -.520E-04 0.492E-04 0.113E-03
-.119E+02 -.757E+00 0.304E+02 0.120E+02 0.784E+00 -.306E+02 -.951E-01 0.176E-01 0.222E+00 0.400E-04 0.391E-04 0.938E-04
0.102E+00 -.157E+01 0.112E+00 -.974E-01 0.152E+01 -.112E+00 -.147E-02 0.120E-01 -.126E-02 -.131E-04 0.162E-04 0.400E-05
-.121E+00 -.156E+01 -.920E-01 0.116E+00 0.151E+01 0.929E-01 0.181E-02 0.125E-01 0.792E-03 0.945E-05 0.127E-04 -.552E-05
-.947E+00 0.376E+01 -.122E+01 0.932E+00 -.370E+01 0.122E+01 0.283E-01 -.343E-01 0.272E-01 0.188E-04 -.218E-04 0.373E-04
0.123E+01 0.371E+01 0.894E+00 -.121E+01 -.365E+01 -.892E+00 -.325E-01 -.332E-01 -.228E-01 -.169E-04 -.256E-04 -.379E-04
0.306E+02 -.175E+01 0.142E+02 -.303E+02 0.171E+01 -.141E+02 -.364E+00 0.478E-01 -.107E+00 -.491E-04 0.190E-04 -.178E-03
-.328E+02 -.469E+00 0.143E+02 0.323E+02 0.453E+00 -.142E+02 0.415E+00 0.275E-01 -.122E+00 0.664E-04 -.123E-04 -.149E-03
-.298E+02 -.790E+00 -.143E+02 0.294E+02 0.782E+00 0.143E+02 0.308E+00 0.518E-01 0.124E+00 0.550E-04 -.131E-04 0.146E-03
0.320E+02 -.621E+00 -.134E+02 -.316E+02 0.608E+00 0.134E+02 -.380E+00 0.577E-02 0.860E-01 -.730E-04 0.154E-04 0.178E-03
-----------------------------------------------------------------------------------------------
-.251E-01 0.152E+00 0.676E-01 -.711E-14 0.677E-14 0.213E-13 0.250E-01 -.161E+00 -.676E-01 0.319E-05 -.293E-04 0.290E-05
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.51317 5.42919 5.56779 0.049764 -0.222176 -0.036555
2.07020 4.67217 2.03869 -0.025266 0.025689 -0.015407
5.65357 0.34851 1.49040 -0.018769 -0.015389 0.014858
5.09654 9.69285 5.01949 0.020759 0.044136 0.014906
5.65357 4.67217 1.49040 -0.022637 0.040928 0.018897
5.09654 5.36919 5.01949 0.022097 -0.052530 0.015267
1.51317 9.69285 5.56779 0.021981 0.048011 -0.015426
2.07020 0.34851 2.03869 -0.020770 -0.030715 -0.016157
7.11856 2.51034 3.98833 0.028028 0.043131 0.005857
3.63155 7.53102 0.45924 0.006278 0.018574 0.001564
0.04818 7.53102 3.06986 -0.024560 0.020282 -0.007718
3.53519 2.51034 6.59895 -0.010902 0.045132 -0.002445
0.00000 0.00000 3.52909 0.003281 -0.038667 -0.000887
3.58337 0.00000 0.00000 -0.003855 -0.039828 0.001664
0.00000 5.02068 3.52909 0.012920 0.029604 0.021179
3.58337 5.02068 0.00000 -0.011306 0.029567 -0.020766
0.35256 2.51034 0.08055 0.014216 0.004838 -0.011866
3.23081 7.53102 3.60964 -0.011077 0.011920 -0.019546
6.81418 7.53102 6.97764 -0.050756 0.043685 0.041673
3.93593 2.51034 3.44855 0.020577 -0.006193 0.010907
-----------------------------------------------------------------------------------
total drift: -0.000038 -0.008826 0.000008
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -127.7703590136 eV
energy without entropy= -127.7703590136 energy(sigma->0) = -127.77035901
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response reoptimize wavefunctions
Linear response G [H, r] |phi>, progress :
Direction: 1
----------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
free energy TOTEN = -650.03894436 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
free energy TOTEN = -598.64916938 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
free energy TOTEN = -606.18102778 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.54621873 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.84824115 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.87596913 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.90007561 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.91095329 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.90467586 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.90777003 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.90768755 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.90773824 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.90754621 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.90784709 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.90755298 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.90750135 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.90741851 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.90745575 eV
---------------------------------------------------
------------------------ aborting loop because EDIFF is reached ----------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response G [H, r] |phi>, progress :
Direction: 2
----------------------------------------- Iteration 2( 1) ---------------------------------------
--------------------------------------------
free energy TOTEN = -642.47257974 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
--------------------------------------------
free energy TOTEN = -597.82623123 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
--------------------------------------------
free energy TOTEN = -605.64005488 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.03889169 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.32039022 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.35861002 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.37007502 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.37287218 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 9) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.37236978 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 10) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.37270596 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 11) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.37264928 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 12) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.37263485 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 13) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.37264570 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 14) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.37262634 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 15) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.37264383 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 16) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.37262223 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 17) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.37265652 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 18) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.37261440 eV
---------------------------------------------------
------------------------ aborting loop because EDIFF is reached ----------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response G [H, r] |phi>, progress :
Direction: 3
----------------------------------------- Iteration 3( 1) ---------------------------------------
--------------------------------------------
free energy TOTEN = -649.76222366 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------
--------------------------------------------
free energy TOTEN = -597.84578185 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 3) ---------------------------------------
--------------------------------------------
free energy TOTEN = -605.45297652 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 4) ---------------------------------------
--------------------------------------------
free energy TOTEN = -606.75369944 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 5) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.04398937 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 6) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.10512224 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 7) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.10681289 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 8) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.12165935 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 9) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.12020491 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 10) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.12024886 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 11) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.12064294 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 12) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.12054338 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 13) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.12063490 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 14) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.12062763 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 15) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.12060323 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 16) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.12075455 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 17) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.12063971 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 18) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.12072094 eV
---------------------------------------------------
------------------------ aborting loop because EDIFF is reached ----------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response to external field (no local field effect), progress :
Direction: 1
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.0581858600
B/A-ratio = 1.0153800314
C/A-ratio = 1.4226542824
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, 7.0581858600)
A2 = ( 7.1667409800, 0.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 10.0413583400, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.82654678
---------------------------------------------------
free energy TOTEN = -11.82654678 eV
energy without entropy = -11.82654678
----------------------------------------- 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 = -13.40720665
---------------------------------------------------
free energy TOTEN = -13.40720665 eV
energy without entropy = -13.40720665
----------------------------------------- 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 = -13.46350503
---------------------------------------------------
free energy TOTEN = -13.46350503 eV
energy without entropy = -13.46350503
----------------------------------------- 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 = -13.47079565
---------------------------------------------------
free energy TOTEN = -13.47079565 eV
energy without entropy = -13.47079565
----------------------------------------- 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 = -13.47190650
---------------------------------------------------
free energy TOTEN = -13.47190650 eV
energy without entropy = -13.47190650
----------------------------------------- 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 = -13.47207186
---------------------------------------------------
free energy TOTEN = -13.47207186 eV
energy without entropy = -13.47207186
----------------------------------------- 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 = -13.47210135
---------------------------------------------------
free energy TOTEN = -13.47210135 eV
energy without entropy = -13.47210135
----------------------------------------- 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 = -13.47210743
---------------------------------------------------
free energy TOTEN = -13.47210743 eV
energy without entropy = -13.47210743
----------------------------------------- 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 = -13.47210922
---------------------------------------------------
free energy TOTEN = -13.47210922 eV
energy without entropy = -13.47210922
----------------------------------------- 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 = -13.47210965
---------------------------------------------------
free energy TOTEN = -13.47210965 eV
energy without entropy = -13.47210965
----------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.47210979
---------------------------------------------------
free energy TOTEN = -13.47210979 eV
energy without entropy = -13.47210979
----------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.47210983
---------------------------------------------------
free energy TOTEN = -13.47210983 eV
energy without entropy = -13.47210983
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 1 : 26.944 -0.006 -0.041
dielectric tensor component 1 : 10.599 -0.002 -0.015
--------------------------------------------------------------------------------------------------------
Linear response to external field (no local field effect), progress :
Direction: 2
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.0581858600
B/A-ratio = 1.0153800314
C/A-ratio = 1.4226542824
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, 7.0581858600)
A2 = ( 7.1667409800, 0.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 10.0413583400, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------- Iteration 2( 1) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.82999252
---------------------------------------------------
free energy TOTEN = -11.82999252 eV
energy without entropy = -11.82999252
----------------------------------------- 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 = -13.16340724
---------------------------------------------------
free energy TOTEN = -13.16340724 eV
energy without entropy = -13.16340724
----------------------------------------- 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 = -13.21023744
---------------------------------------------------
free energy TOTEN = -13.21023744 eV
energy without entropy = -13.21023744
----------------------------------------- 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 = -13.21700126
---------------------------------------------------
free energy TOTEN = -13.21700126 eV
energy without entropy = -13.21700126
----------------------------------------- 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 = -13.21795077
---------------------------------------------------
free energy TOTEN = -13.21795077 eV
energy without entropy = -13.21795077
----------------------------------------- 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 = -13.21811300
---------------------------------------------------
free energy TOTEN = -13.21811300 eV
energy without entropy = -13.21811300
----------------------------------------- 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 = -13.21814529
---------------------------------------------------
free energy TOTEN = -13.21814529 eV
energy without entropy = -13.21814529
----------------------------------------- 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 = -13.21815278
---------------------------------------------------
free energy TOTEN = -13.21815278 eV
energy without entropy = -13.21815278
----------------------------------------- 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 = -13.21815494
---------------------------------------------------
free energy TOTEN = -13.21815494 eV
energy without entropy = -13.21815494
----------------------------------------- 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 = -13.21815557
---------------------------------------------------
free energy TOTEN = -13.21815557 eV
energy without entropy = -13.21815557
----------------------------------------- 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 = -13.21815576
---------------------------------------------------
free energy TOTEN = -13.21815576 eV
energy without entropy = -13.21815576
----------------------------------------- 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 = -13.21815583
---------------------------------------------------
free energy TOTEN = -13.21815583 eV
energy without entropy = -13.21815583
----------------------------------------- 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 = -13.21815585
---------------------------------------------------
free energy TOTEN = -13.21815585 eV
energy without entropy = -13.21815585
----------------------------------------- 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 = -13.21815586
---------------------------------------------------
free energy TOTEN = -13.21815586 eV
energy without entropy = -13.21815586
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 2 : -0.006 26.436 0.007
dielectric tensor component 2 : -0.002 10.418 0.002
--------------------------------------------------------------------------------------------------------
Linear response to external field (no local field effect), progress :
Direction: 3
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.0581858600
B/A-ratio = 1.0153800314
C/A-ratio = 1.4226542824
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, 7.0581858600)
A2 = ( 7.1667409800, 0.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 10.0413583400, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------- Iteration 3( 1) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.41878339
---------------------------------------------------
free energy TOTEN = -11.41878339 eV
energy without entropy = -11.41878339
----------------------------------------- Iteration 3( 2) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.95682318
---------------------------------------------------
free energy TOTEN = -12.95682318 eV
energy without entropy = -12.95682318
----------------------------------------- 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 = -13.00971990
---------------------------------------------------
free energy TOTEN = -13.00971990 eV
energy without entropy = -13.00971990
----------------------------------------- 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 = -13.01642371
---------------------------------------------------
free energy TOTEN = -13.01642371 eV
energy without entropy = -13.01642371
----------------------------------------- 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 = -13.01743724
---------------------------------------------------
free energy TOTEN = -13.01743724 eV
energy without entropy = -13.01743724
----------------------------------------- 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 = -13.01759401
---------------------------------------------------
free energy TOTEN = -13.01759401 eV
energy without entropy = -13.01759401
----------------------------------------- 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 = -13.01762315
---------------------------------------------------
free energy TOTEN = -13.01762315 eV
energy without entropy = -13.01762315
----------------------------------------- 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 = -13.01763002
---------------------------------------------------
free energy TOTEN = -13.01763002 eV
energy without entropy = -13.01763002
----------------------------------------- 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 = -13.01763182
---------------------------------------------------
free energy TOTEN = -13.01763182 eV
energy without entropy = -13.01763182
----------------------------------------- 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 = -13.01763231
---------------------------------------------------
free energy TOTEN = -13.01763231 eV
energy without entropy = -13.01763231
----------------------------------------- Iteration 3( 11) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.01763244
---------------------------------------------------
free energy TOTEN = -13.01763244 eV
energy without entropy = -13.01763244
----------------------------------------- Iteration 3( 12) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.01763248
---------------------------------------------------
free energy TOTEN = -13.01763248 eV
energy without entropy = -13.01763248
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 3 : -0.041 0.007 26.035
dielectric tensor component 3 : -0.015 0.002 10.275
--------------------------------------------------------------------------------------------------------
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.0581858600
B/A-ratio = 1.0153800314
C/A-ratio = 1.4226542824
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, 7.0581858600)
A2 = ( 7.1667409800, 0.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 10.0413583400, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
HEAD OF MICROSCOPIC STATIC DIELECTRIC TENSOR (INDEPENDENT PARTICLE, excluding Hartree and local field effects)
------------------------------------------------------
10.598960 -0.002117 -0.014525
-0.002122 10.418012 0.002440
-0.014523 0.002439 10.275136
------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response to external field, progress :
Direction: 1
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.0581858600
B/A-ratio = 1.0153800314
C/A-ratio = 1.4226542824
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, 7.0581858600)
A2 = ( 7.1667409800, 0.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 10.0413583400, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.82654678
---------------------------------------------------
free energy TOTEN = -11.82654678 eV
energy without entropy = -11.82654678
----------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.60264E+00 rms(broyden)= 0.60234E+00
rms(prec ) = 0.78961E+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 = -13.40720665
---------------------------------------------------
free energy TOTEN = -13.40720665 eV
energy without entropy = -13.40720665
----------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.30132E+00 rms(broyden)= 0.30129E+00
rms(prec ) = 0.37795E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7798
1.7798
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.34518859
-V(xc)+E(xc) XCENC = 0.24821016
PAW double counting = 1.41226018 -1.41277874
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.44914921
---------------------------------------------------
free energy TOTEN = -12.54664619 eV
energy without entropy = -12.54664619
----------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.10337E+00 rms(broyden)= 0.10331E+00
rms(prec ) = 0.12176E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0098
1.5941 2.4256
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.07588773
-V(xc)+E(xc) XCENC = 0.91820878
PAW double counting = 4.63836003 -4.63609924
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.04707428
---------------------------------------------------
free energy TOTEN = -12.20249243 eV
energy without entropy = -12.20249243
----------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.22950E-01 rms(broyden)= 0.22903E-01
rms(prec ) = 0.27575E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6563
0.9972 1.7234 2.2483
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.23467803
-V(xc)+E(xc) XCENC = 1.28596936
PAW double counting = 5.72809829 -5.72244031
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.15328330
---------------------------------------------------
free energy TOTEN = -12.09633399 eV
energy without entropy = -12.09633399
----------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.13124E-01 rms(broyden)= 0.13077E-01
rms(prec ) = 0.14988E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7295
2.6689 0.9854 1.8247 1.4388
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.27012666
-V(xc)+E(xc) XCENC = 1.33758343
PAW double counting = 5.58366595 -5.57800816
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.15449640
---------------------------------------------------
free energy TOTEN = -12.08138185 eV
energy without entropy = -12.08138185
----------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.60548E-02 rms(broyden)= 0.60297E-02
rms(prec ) = 0.64562E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7271
2.7182 2.3903 1.4935 1.1859 0.8478
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.29785554
-V(xc)+E(xc) XCENC = 1.39255225
PAW double counting = 5.47669446 -5.47091712
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.16669106
---------------------------------------------------
free energy TOTEN = -12.06621701 eV
energy without entropy = -12.06621701
----------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.16815E-02 rms(broyden)= 0.16593E-02
rms(prec ) = 0.18947E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7008
2.9029 2.4557 1.5279 1.5279 0.9984 0.7919
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30214415
-V(xc)+E(xc) XCENC = 1.40170218
PAW double counting = 5.36475427 -5.35908116
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.16883079
---------------------------------------------------
free energy TOTEN = -12.06359965 eV
energy without entropy = -12.06359965
----------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.58774E-03 rms(broyden)= 0.57453E-03
rms(prec ) = 0.67947E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6272
3.0870 2.4922 1.7352 1.4500 1.0754 0.8404 0.7103
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30417713
-V(xc)+E(xc) XCENC = 1.40522656
PAW double counting = 5.33761649 -5.33198529
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.16945556
---------------------------------------------------
free energy TOTEN = -12.06277493 eV
energy without entropy = -12.06277493
----------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.40263E-03 rms(broyden)= 0.39909E-03
rms(prec ) = 0.42180E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6616
3.0820 2.4828 2.1640 1.4232 1.4232 1.0178 1.0178 0.6817
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30491452
-V(xc)+E(xc) XCENC = 1.40650437
PAW double counting = 5.33414098 -5.32851702
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.16956822
---------------------------------------------------
free energy TOTEN = -12.06235440 eV
energy without entropy = -12.06235440
----------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.15055E-03 rms(broyden)= 0.14874E-03
rms(prec ) = 0.17971E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6584
3.2576 2.6468 2.3913 1.5612 1.5059 1.0878 1.0062 0.8221 0.6472
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30485405
-V(xc)+E(xc) XCENC = 1.40647471
PAW double counting = 5.34032783 -5.33470623
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.16962182
---------------------------------------------------
free energy TOTEN = -12.06237956 eV
energy without entropy = -12.06237956
----------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.47559E-04 rms(broyden)= 0.46544E-04
rms(prec ) = 0.49494E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6377
3.2363 2.6574 2.5347 1.7197 1.3942 1.3942 1.0089 0.9346 0.8437 0.6530
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30477508
-V(xc)+E(xc) XCENC = 1.40650240
PAW double counting = 5.34203193 -5.33641120
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.16973278
---------------------------------------------------
free energy TOTEN = -12.06238473 eV
energy without entropy = -12.06238473
----------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.23959E-04 rms(broyden)= 0.23539E-04
rms(prec ) = 0.27158E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6494
3.4687 2.8016 2.3004 2.1102 1.6152 1.4060 1.1531 0.9512 0.9512 0.7501
0.6362
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30473710
-V(xc)+E(xc) XCENC = 1.40646009
PAW double counting = 5.34313048 -5.33750930
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.16974350
---------------------------------------------------
free energy TOTEN = -12.06239934 eV
energy without entropy = -12.06239934
----------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.10740E-04 rms(broyden)= 0.10570E-04
rms(prec ) = 0.11251E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6511
3.6603 2.8780 2.5547 2.2442 1.6227 1.4543 1.1620 1.0141 1.0141 0.8894
0.6951 0.6240
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30473697
-V(xc)+E(xc) XCENC = 1.40646554
PAW double counting = 5.34303540 -5.33741471
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.16974364
---------------------------------------------------
free energy TOTEN = -12.06239438 eV
energy without entropy = -12.06239438
----------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.42005E-05 rms(broyden)= 0.41095E-05
rms(prec ) = 0.46813E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6313
3.6290 2.9878 2.6163 2.2940 1.7081 1.5004 1.3523 1.1506 0.9615 0.9615
0.7839 0.6605 0.6013
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30473173
-V(xc)+E(xc) XCENC = 1.40645955
PAW double counting = 5.34327530 -5.33765453
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.16974503
---------------------------------------------------
free energy TOTEN = -12.06239644 eV
energy without entropy = -12.06239644
----------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.22136E-05 rms(broyden)= 0.21763E-05
rms(prec ) = 0.23856E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5817
3.6745 2.9557 2.6052 2.2956 1.7481 1.5699 1.4535 1.1806 1.0029 0.9557
0.8208 0.6960 0.6390 0.5460
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30473097
-V(xc)+E(xc) XCENC = 1.40645593
PAW double counting = 5.34326374 -5.33764310
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.16974238
---------------------------------------------------
free energy TOTEN = -12.06239677 eV
energy without entropy = -12.06239677
----------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.14736E-05 rms(broyden)= 0.14597E-05
rms(prec ) = 0.16232E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5339
3.7165 2.9632 2.5953 2.2933 1.9037 1.5880 1.4627 1.1884 1.0274 0.9304
0.8331 0.6460 0.6803 0.6803 0.4993
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30473138
-V(xc)+E(xc) XCENC = 1.40645687
PAW double counting = 5.34326741 -5.33764681
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.16974367
---------------------------------------------------
free energy TOTEN = -12.06239758 eV
energy without entropy = -12.06239758
----------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.12412E-05 rms(broyden)= 0.12324E-05
rms(prec ) = 0.13052E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4919
3.7952 2.9835 2.5886 2.1681 2.1681 1.6023 1.4422 1.1870 1.0103 0.9395
0.8391 0.8391 0.8002 0.6486 0.5616 0.2972
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30473147
-V(xc)+E(xc) XCENC = 1.40645709
PAW double counting = 5.34327030 -5.33764973
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.16974209
---------------------------------------------------
free energy TOTEN = -12.06239590 eV
energy without entropy = -12.06239590
----------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.10888E-05 rms(broyden)= 0.10831E-05
rms(prec ) = 0.11428E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4494
3.8132 2.9917 2.5584 2.1444 2.1444 1.5714 1.3966 1.0937 1.0937 1.1706
0.9611 0.9611 0.8100 0.6696 0.6146 0.4485 0.1976
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30473142
-V(xc)+E(xc) XCENC = 1.40645726
PAW double counting = 5.34327670 -5.33765615
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.16974445
---------------------------------------------------
free energy TOTEN = -12.06239805 eV
energy without entropy = -12.06239805
----------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.12651E-05 rms(broyden)= 0.12616E-05
rms(prec ) = 0.12974E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4185
3.8019 2.9968 2.5826 2.1337 2.1337 1.5726 1.3904 1.2356 1.2356 1.1810
0.9776 0.9306 0.7854 0.6452 0.6344 0.6344 0.5008 0.1600
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30473130
-V(xc)+E(xc) XCENC = 1.40645723
PAW double counting = 5.34327797 -5.33765742
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.16974474
---------------------------------------------------
free energy TOTEN = -12.06239825 eV
energy without entropy = -12.06239825
----------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.89696E-06 rms(broyden)= 0.89489E-06
rms(prec ) = 0.92955E-06
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3939
3.7947 2.9894 2.5659 2.1261 2.1261 1.5482 1.5482 1.5435 1.4055 1.1677
0.9847 0.9312 0.8357 0.6502 0.6507 0.6507 0.4726 0.3403 0.1530
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30473128
-V(xc)+E(xc) XCENC = 1.40645722
PAW double counting = 5.34327773 -5.33765718
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.16974367
---------------------------------------------------
free energy TOTEN = -12.06239718 eV
energy without entropy = -12.06239718
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 1 : 25.164 -0.005 -0.040
dielectric tensor component 1 : 9.965 -0.002 -0.014
--------------------------------------------------------------------------------------------------------
PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (e Angst)
-----------------------------------------------------------------------------
-0.04692 -0.11617 0.01594 ( -0.00015 0.00711 0.00049)
-0.11616 0.02879 -0.15350 ( 0.00711 -0.00086 0.00851)
0.01594 -0.15350 0.03465 ( 0.00049 0.00851 0.00038)
PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (C/m^2)
-----------------------------------------------------------------------------
-0.00148 -0.00366 0.00050
-0.00366 0.00091 -0.00484
0.00050 -0.00484 0.00109
POSITION DIRECTION 1 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.51317 5.42919 5.56779 -4.36323 0.06569 -2.06831 ( 0.82154 6.00000)
2.07020 4.67217 2.03869 -4.40568 0.04935 2.14533 ( 0.82153 6.00000)
5.65357 0.34851 1.49040 -4.39489 -0.04919 -2.12237 ( 0.82154 6.00000)
5.09654 9.69285 5.01949 -4.40076 -0.04810 2.13078 ( 0.82156 6.00000)
5.65357 4.67217 1.49040 -4.39651 0.04891 -2.12729 ( 0.82154 6.00000)
5.09654 5.36919 5.01949 -4.38891 0.05048 2.12742 ( 0.82155 6.00000)
1.51317 9.69285 5.56779 -4.40760 -0.04782 -2.13768 ( 0.82156 6.00000)
2.07020 0.34851 2.03869 -4.40041 -0.04926 2.13017 ( 0.82155 6.00000)
7.11856 2.51034 3.98833 -1.95389 0.02455 -0.19572 ( 0.82223 6.00000)
3.63155 7.53102 0.45924 -1.95526 0.00066 0.20555 ( 0.82233 6.00000)
0.04818 7.53102 3.06986 -1.95509 -0.00319 -0.19640 ( 0.82231 6.00000)
3.53519 2.51034 6.59895 -1.95597 -0.02590 0.20853 ( 0.82225 6.00000)
0.00000 0.00000 3.52909 8.02937 -0.05320 0.66319 ( -0.29218 12.00000)
3.58337 0.00000 0.00000 8.03079 -0.01941 -0.67158 ( -0.29217 12.00000)
0.00000 5.02068 3.52909 8.00276 0.08274 0.61952 ( -0.29232 12.00000)
3.58337 5.02068 0.00000 7.98980 -0.01578 -0.70094 ( -0.29234 12.00000)
0.35256 2.51034 0.08055 2.69565 -0.01022 -0.19870 ( 1.67352 10.00000)
3.23081 7.53102 3.60964 2.69343 0.00420 0.19494 ( 1.67392 10.00000)
6.81418 7.53102 6.97764 2.69991 -0.00730 -0.21706 ( 1.67465 10.00000)
3.93593 2.51034 3.44855 2.68832 0.00269 0.21117 ( 1.67367 10.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): -0.14818 -0.00009 0.00054
--------------------------------------------------------------------------------------------------------
Linear response to external field, progress :
Direction: 2
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.0581858600
B/A-ratio = 1.0153800314
C/A-ratio = 1.4226542824
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, 7.0581858600)
A2 = ( 7.1667409800, 0.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 10.0413583400, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------- Iteration 2( 1) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.82999252
---------------------------------------------------
free energy TOTEN = -11.82999252 eV
energy without entropy = -11.82999252
----------------------------------------- Iteration 2( 2) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.60306E+00 rms(broyden)= 0.60251E+00
rms(prec ) = 0.79508E+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 = -13.16340724
---------------------------------------------------
free energy TOTEN = -13.16340724 eV
energy without entropy = -13.16340724
----------------------------------------- Iteration 2( 3) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.30199E+00 rms(broyden)= 0.30190E+00
rms(prec ) = 0.37845E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7593
1.7593
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.35188478
-V(xc)+E(xc) XCENC = 0.24914069
PAW double counting = 1.39902134 -1.39962985
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.15404929
---------------------------------------------------
free energy TOTEN = -12.25740188 eV
energy without entropy = -12.25740188
----------------------------------------- Iteration 2( 4) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.10522E+00 rms(broyden)= 0.10512E+00
rms(prec ) = 0.12372E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8871
1.5236 2.2507
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.06754831
-V(xc)+E(xc) XCENC = 0.90149568
PAW double counting = 4.66569929 -4.66353925
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.75688219
---------------------------------------------------
free energy TOTEN = -11.92077478 eV
energy without entropy = -11.92077478
----------------------------------------- Iteration 2( 5) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.28425E-01 rms(broyden)= 0.28351E-01
rms(prec ) = 0.33534E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6540
1.1026 1.7228 2.1367
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.22356883
-V(xc)+E(xc) XCENC = 1.23881200
PAW double counting = 5.77346663 -5.76827464
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.83994418
---------------------------------------------------
free energy TOTEN = -11.81950901 eV
energy without entropy = -11.81950901
----------------------------------------- Iteration 2( 6) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.14354E-01 rms(broyden)= 0.14292E-01
rms(prec ) = 0.16178E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7373
2.6212 1.0674 1.3608 1.9000
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.27243239
-V(xc)+E(xc) XCENC = 1.32550192
PAW double counting = 5.66241413 -5.65689085
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85576889
---------------------------------------------------
free energy TOTEN = -11.79717608 eV
energy without entropy = -11.79717608
----------------------------------------- Iteration 2( 7) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.61193E-02 rms(broyden)= 0.60863E-02
rms(prec ) = 0.64576E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7337
2.6956 2.4317 1.5071 1.1477 0.8864
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30049189
-V(xc)+E(xc) XCENC = 1.38380637
PAW double counting = 5.49969252 -5.49401410
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.86863889
---------------------------------------------------
free energy TOTEN = -11.77964598 eV
energy without entropy = -11.77964598
----------------------------------------- Iteration 2( 8) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.14909E-02 rms(broyden)= 0.14555E-02
rms(prec ) = 0.16627E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7245
3.0008 2.3742 1.6400 1.4647 1.0553 0.8120
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30642322
-V(xc)+E(xc) XCENC = 1.39386586
PAW double counting = 5.36902866 -5.36345224
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.87078872
---------------------------------------------------
free energy TOTEN = -11.77776966 eV
energy without entropy = -11.77776966
----------------------------------------- Iteration 2( 9) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.54305E-03 rms(broyden)= 0.52626E-03
rms(prec ) = 0.58961E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6384
3.1072 2.4514 1.7777 1.3648 1.1408 0.8133 0.8133
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30887912
-V(xc)+E(xc) XCENC = 1.39861435
PAW double counting = 5.35173882 -5.34617728
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.87147624
---------------------------------------------------
free energy TOTEN = -11.77617947 eV
energy without entropy = -11.77617947
----------------------------------------- Iteration 2( 10) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.48179E-03 rms(broyden)= 0.47852E-03
rms(prec ) = 0.50223E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6939
3.1113 2.3804 2.3804 1.4393 1.4393 1.0445 1.0445 0.7116
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30921665
-V(xc)+E(xc) XCENC = 1.39901184
PAW double counting = 5.34654773 -5.34099611
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.87149429
---------------------------------------------------
free energy TOTEN = -11.77614748 eV
energy without entropy = -11.77614748
----------------------------------------- Iteration 2( 11) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.14988E-03 rms(broyden)= 0.14847E-03
rms(prec ) = 0.16535E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6879
3.3258 2.6499 2.4565 1.6356 1.4233 1.1188 1.0242 0.8789 0.6783
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30904400
-V(xc)+E(xc) XCENC = 1.39896962
PAW double counting = 5.35665877 -5.35110515
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.87163203
---------------------------------------------------
free energy TOTEN = -11.77615280 eV
energy without entropy = -11.77615280
----------------------------------------- Iteration 2( 12) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.46643E-04 rms(broyden)= 0.45871E-04
rms(prec ) = 0.48043E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6297
3.1668 2.6214 2.6214 1.6612 1.3525 1.3525 0.9843 0.9843 0.8735 0.6787
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30897761
-V(xc)+E(xc) XCENC = 1.39896064
PAW double counting = 5.35665468 -5.35110366
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.87168590
---------------------------------------------------
free energy TOTEN = -11.77615186 eV
energy without entropy = -11.77615186
----------------------------------------- Iteration 2( 13) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.37948E-04 rms(broyden)= 0.37743E-04
rms(prec ) = 0.40250E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6015
3.3157 2.7475 2.4956 1.7885 1.5235 1.3851 1.1237 0.9509 0.9509 0.7305
0.6050
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30893566
-V(xc)+E(xc) XCENC = 1.39888991
PAW double counting = 5.35795189 -5.35240002
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.87170709
---------------------------------------------------
free energy TOTEN = -11.77620097 eV
energy without entropy = -11.77620097
----------------------------------------- Iteration 2( 14) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.87174E-05 rms(broyden)= 0.85319E-05
rms(prec ) = 0.93435E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6039
3.5276 2.7785 2.5244 2.1355 1.6031 1.3399 1.1555 0.9971 0.9971 0.8987
0.7077 0.5814
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30893913
-V(xc)+E(xc) XCENC = 1.39890120
PAW double counting = 5.35774387 -5.35219240
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.87165906
---------------------------------------------------
free energy TOTEN = -11.77614553 eV
energy without entropy = -11.77614553
----------------------------------------- Iteration 2( 15) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.11206E-04 rms(broyden)= 0.11171E-04
rms(prec ) = 0.11718E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5889
3.4483 2.9348 2.5867 2.2706 1.6476 1.4279 1.2041 1.2041 0.9778 0.9778
0.8035 0.6715 0.5012
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30894230
-V(xc)+E(xc) XCENC = 1.39890714
PAW double counting = 5.35785449 -5.35230324
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.87170939
---------------------------------------------------
free energy TOTEN = -11.77619331 eV
energy without entropy = -11.77619331
----------------------------------------- Iteration 2( 16) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.46265E-05 rms(broyden)= 0.45890E-05
rms(prec ) = 0.48082E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5589
3.5025 2.9886 2.6007 2.3711 1.7683 1.4772 1.3459 1.1285 1.0153 1.0153
0.8508 0.6917 0.5738 0.4944
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30893966
-V(xc)+E(xc) XCENC = 1.39889871
PAW double counting = 5.35780302 -5.35225195
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.87168618
---------------------------------------------------
free energy TOTEN = -11.77617607 eV
energy without entropy = -11.77617607
----------------------------------------- Iteration 2( 17) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.47093E-05 rms(broyden)= 0.47072E-05
rms(prec ) = 0.49578E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5120
3.5898 3.0165 2.6091 2.4305 1.8490 1.5292 1.3592 1.1278 1.0265 1.0265
0.8789 0.7003 0.5901 0.5901 0.3563
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30894042
-V(xc)+E(xc) XCENC = 1.39889934
PAW double counting = 5.35776936 -5.35221839
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.87170941
---------------------------------------------------
free energy TOTEN = -11.77619953 eV
energy without entropy = -11.77619953
----------------------------------------- Iteration 2( 18) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.27173E-05 rms(broyden)= 0.27081E-05
rms(prec ) = 0.28916E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4748
3.6422 3.0387 2.6193 2.3984 1.9104 1.5976 1.3770 1.1714 1.0145 1.0145
0.8509 0.7676 0.7676 0.6669 0.4811 0.2792
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30894078
-V(xc)+E(xc) XCENC = 1.39890002
PAW double counting = 5.35775287 -5.35220195
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.87167891
---------------------------------------------------
free energy TOTEN = -11.77616875 eV
energy without entropy = -11.77616875
----------------------------------------- Iteration 2( 19) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.30492E-05 rms(broyden)= 0.30481E-05
rms(prec ) = 0.31762E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4198
3.6840 3.0450 2.6149 2.4177 1.8924 1.5761 1.3720 1.1494 1.0144 1.0144
0.8344 0.8344 0.8398 0.6749 0.4815 0.4692 0.2216
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30894090
-V(xc)+E(xc) XCENC = 1.39890035
PAW double counting = 5.35774676 -5.35219587
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.87171849
---------------------------------------------------
free energy TOTEN = -11.77620814 eV
energy without entropy = -11.77620814
----------------------------------------- Iteration 2( 20) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.19737E-05 rms(broyden)= 0.19721E-05
rms(prec ) = 0.20856E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3647
3.7429 3.0620 2.6122 2.4063 1.8854 1.5597 1.3772 1.1305 0.9935 0.9935
0.9166 0.9166 0.8156 0.6636 0.4331 0.4335 0.4335 0.1892
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30894104
-V(xc)+E(xc) XCENC = 1.39890054
PAW double counting = 5.35774122 -5.35219032
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.87168108
---------------------------------------------------
free energy TOTEN = -11.77617068 eV
energy without entropy = -11.77617068
----------------------------------------- Iteration 2( 21) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.25157E-05 rms(broyden)= 0.25124E-05
rms(prec ) = 0.25929E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3177
3.7176 3.0680 2.6648 2.4162 1.8439 1.5351 1.3634 1.0018 1.0018 1.1314
0.9895 0.9895 0.8165 0.6696 0.4559 0.4424 0.4424 0.3212 0.1647
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30894114
-V(xc)+E(xc) XCENC = 1.39890064
PAW double counting = 5.35774219 -5.35219129
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.87170524
---------------------------------------------------
free energy TOTEN = -11.77619484 eV
energy without entropy = -11.77619484
----------------------------------------- Iteration 2( 22) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.15993E-05 rms(broyden)= 0.15963E-05
rms(prec ) = 0.17063E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2762
3.6935 3.0788 2.7145 2.4049 1.8036 1.5167 1.3813 1.0656 1.0656 1.1359
0.9927 0.9927 0.8091 0.6658 0.5370 0.5370 0.4410 0.3032 0.1520 0.2325
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30894123
-V(xc)+E(xc) XCENC = 1.39890072
PAW double counting = 5.35773535 -5.35218446
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.87168068
---------------------------------------------------
free energy TOTEN = -11.77617030 eV
energy without entropy = -11.77617030
----------------------------------------- Iteration 2( 23) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.21841E-05 rms(broyden)= 0.21818E-05
rms(prec ) = 0.22555E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2230
3.7043 3.0799 2.7023 2.4100 1.8144 1.5197 1.3724 1.0586 1.0586 1.1324
0.9908 0.9908 0.8128 0.6674 0.5372 0.5372 0.4537 0.1254 0.2362 0.2362
0.2422
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30894128
-V(xc)+E(xc) XCENC = 1.39890073
PAW double counting = 5.35773379 -5.35218290
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.87172810
---------------------------------------------------
free energy TOTEN = -11.77621777 eV
energy without entropy = -11.77621777
----------------------------------------- Iteration 2( 24) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.16169E-05 rms(broyden)= 0.16122E-05
rms(prec ) = 0.17235E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1694
3.7037 3.0801 2.7026 2.4090 1.8145 1.5202 1.3733 1.0556 1.0556 1.1331
0.9905 0.9905 0.8117 0.6669 0.5432 0.5432 0.4555 0.0308 0.1195 0.2516
0.2516 0.2240
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30894128
-V(xc)+E(xc) XCENC = 1.39890073
PAW double counting = 5.35773327 -5.35218238
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.87168749
---------------------------------------------------
free energy TOTEN = -11.77617715 eV
energy without entropy = -11.77617715
----------------------------------------- Iteration 2( 25) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.21773E-05 rms(broyden)= 0.21762E-05
rms(prec ) = 0.22551E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1230
3.6971 3.0834 2.7031 2.4055 1.8137 1.5164 1.3721 1.0773 1.0773 1.1309
0.9901 0.9901 0.8126 0.6686 0.5209 0.5209 0.4598 0.0492 0.0492 0.2633
0.2633 0.2367 0.1279
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30894128
-V(xc)+E(xc) XCENC = 1.39890073
PAW double counting = 5.35773339 -5.35218251
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.87169909
---------------------------------------------------
free energy TOTEN = -11.77618876 eV
energy without entropy = -11.77618876
----------------------------------------- Iteration 2( 26) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.18239E-05 rms(broyden)= 0.18226E-05
rms(prec ) = 0.19235E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0833
3.6973 3.0844 2.7066 2.4055 1.8090 1.5148 1.3756 1.0977 1.0977 1.1308
0.9878 0.9878 0.8076 0.6668 0.5367 0.5367 0.4558 0.0357 0.0958 0.0958
0.1279 0.2470 0.2490 0.2490
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30894128
-V(xc)+E(xc) XCENC = 1.39890070
PAW double counting = 5.35773394 -5.35218305
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.87169364
---------------------------------------------------
free energy TOTEN = -11.77618333 eV
energy without entropy = -11.77618333
----------------------------------------- Iteration 2( 27) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.21985E-05 rms(broyden)= 0.21976E-05
rms(prec ) = 0.22804E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0459
3.6933 3.0889 2.7123 2.4041 1.8150 1.5244 1.3757 1.0460 1.0460 1.1352
0.9874 0.9874 0.8056 0.6652 0.5835 0.5835 0.4656 0.1049 0.0396 0.1120
0.1120 0.2465 0.2417 0.2417 0.1300
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30894130
-V(xc)+E(xc) XCENC = 1.39890071
PAW double counting = 5.35773325 -5.35218237
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.87169359
---------------------------------------------------
free energy TOTEN = -11.77618329 eV
energy without entropy = -11.77618329
----------------------------------------- Iteration 2( 28) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.17716E-05 rms(broyden)= 0.17705E-05
rms(prec ) = 0.18569E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0088
3.6872 3.0878 2.7159 2.4034 1.8137 1.5287 1.3720 1.0462 1.0462 1.1401
0.9888 0.9888 0.8090 0.6667 0.5699 0.5699 0.4628 0.1104 0.1157 0.1157
0.2548 0.2548 0.2343 0.0803 0.1289 0.0376
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30894129
-V(xc)+E(xc) XCENC = 1.39890070
PAW double counting = 5.35773317 -5.35218228
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.87166847
---------------------------------------------------
free energy TOTEN = -11.77615818 eV
energy without entropy = -11.77615818
----------------------------------------- Iteration 2( 29) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.20915E-05 rms(broyden)= 0.20897E-05
rms(prec ) = 0.21636E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9766
3.6914 3.0897 2.7156 2.4034 1.8099 1.5276 1.3727 1.0457 1.0457 1.1399
0.9879 0.9879 0.8061 0.6659 0.5700 0.5700 0.4647 0.1291 0.1204 0.1204
0.0375 0.0887 0.0887 0.2529 0.2529 0.2531 0.1305
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30894128
-V(xc)+E(xc) XCENC = 1.39890070
PAW double counting = 5.35773251 -5.35218162
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.87167091
---------------------------------------------------
free energy TOTEN = -11.77616060 eV
energy without entropy = -11.77616060
----------------------------------------- Iteration 2( 30) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.18594E-05 rms(broyden)= 0.18572E-05
rms(prec ) = 0.19355E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9468
3.6837 3.0941 2.7269 2.4136 1.8354 1.5605 1.3879 1.1547 0.9868 0.9868
0.9384 0.9384 0.8041 0.6655 0.5210 0.5210 0.4411 0.4411 0.1710 0.1710
0.1293 0.1293 0.0373 0.2585 0.0651 0.1569 0.1569 0.1348
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30894128
-V(xc)+E(xc) XCENC = 1.39890071
PAW double counting = 5.35773250 -5.35218161
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.87168072
---------------------------------------------------
free energy TOTEN = -11.77617039 eV
energy without entropy = -11.77617039
----------------------------------------- Iteration 2( 31) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.21816E-05 rms(broyden)= 0.21806E-05
rms(prec ) = 0.22708E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9148
3.6837 3.0939 2.7266 2.4136 1.8371 1.5624 1.3877 1.1555 0.9870 0.9870
0.9316 0.9316 0.8048 0.6655 0.5195 0.5195 0.4400 0.4400 0.1766 0.1766
0.1306 0.1306 0.2576 0.0373 0.0256 0.0690 0.1730 0.1332 0.1332
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30894126
-V(xc)+E(xc) XCENC = 1.39890069
PAW double counting = 5.35773137 -5.35218047
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.87167356
---------------------------------------------------
free energy TOTEN = -11.77616324 eV
energy without entropy = -11.77616324
----------------------------------------- Iteration 2( 32) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.19503E-05 rms(broyden)= 0.19487E-05
rms(prec ) = 0.20390E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8930
3.6697 3.0991 2.7379 2.4136 1.8446 1.5710 1.3930 1.1590 0.9900 0.9900
0.8982 0.8982 0.8095 0.6651 0.5439 0.5439 0.3321 0.4256 0.3166 0.3166
0.1449 0.1383 0.1383 0.0373 0.2242 0.1262 0.1262 0.1298 0.0542 0.0542
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30894126
-V(xc)+E(xc) XCENC = 1.39890069
PAW double counting = 5.35773158 -5.35218069
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.87170862
---------------------------------------------------
free energy TOTEN = -11.77619829 eV
energy without entropy = -11.77619829
----------------------------------------- Iteration 2( 33) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.20942E-05 rms(broyden)= 0.20916E-05
rms(prec ) = 0.21762E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8648
3.6695 3.0993 2.7378 2.4137 1.8449 1.5702 1.3927 1.1584 0.9900 0.9900
0.8999 0.8999 0.8097 0.6652 0.5445 0.5445 0.3135 0.4274 0.3151 0.3151
0.1469 0.1373 0.1373 0.2268 0.0373 0.0266 0.1309 0.1309 0.0514 0.0514
0.1303
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30894125
-V(xc)+E(xc) XCENC = 1.39890067
PAW double counting = 5.35773116 -5.35218028
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.87167623
---------------------------------------------------
free energy TOTEN = -11.77616594 eV
energy without entropy = -11.77616594
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 2 : -0.005 24.599 0.005
dielectric tensor component 2 : -0.002 9.764 0.002
--------------------------------------------------------------------------------------------------------
PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (e Angst)
-----------------------------------------------------------------------------
0.02996 0.00359 -0.02097 ( 0.00483 -0.00014 0.00356)
0.00360 0.05982 -0.01111 ( -0.00014 -0.00506 0.00060)
-0.02098 -0.01110 0.04293 ( 0.00356 0.00060 0.00494)
PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (C/m^2)
-----------------------------------------------------------------------------
0.00094 0.00011 -0.00066
0.00011 0.00189 -0.00035
-0.00066 -0.00035 0.00135
POSITION DIRECTION 2 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.51317 5.42919 5.56779 0.08716 -2.15927 -0.01245 ( 0.82154 6.00000)
2.07020 4.67217 2.03869 0.07485 -2.14311 0.00360 ( 0.82153 6.00000)
5.65357 0.34851 1.49040 -0.07524 -2.14221 0.00157 ( 0.82154 6.00000)
5.09654 9.69285 5.01949 -0.07335 -2.14318 0.00133 ( 0.82156 6.00000)
5.65357 4.67217 1.49040 0.07946 -2.14178 -0.00445 ( 0.82154 6.00000)
5.09654 5.36919 5.01949 0.06878 -2.13586 -0.00074 ( 0.82155 6.00000)
1.51317 9.69285 5.56779 -0.07230 -2.14274 0.00055 ( 0.82156 6.00000)
2.07020 0.34851 2.03869 -0.07451 -2.14436 -0.00233 ( 0.82155 6.00000)
7.11856 2.51034 3.98833 -0.00201 -6.47627 0.00948 ( 0.82223 6.00000)
3.63155 7.53102 0.45924 0.01556 -6.45795 0.01433 ( 0.82233 6.00000)
0.04818 7.53102 3.06986 -0.00476 -6.45389 -0.01608 ( 0.82231 6.00000)
3.53519 2.51034 6.59895 -0.00527 -6.47473 -0.00721 ( 0.82225 6.00000)
0.00000 0.00000 3.52909 -0.06779 8.05467 0.82405 ( -0.29218 12.00000)
3.58337 0.00000 0.00000 -0.05741 8.05882 -0.82648 ( -0.29217 12.00000)
0.00000 5.02068 3.52909 0.09479 8.08574 -0.79341 ( -0.29232 12.00000)
3.58337 5.02068 0.00000 0.02574 8.08474 0.80610 ( -0.29234 12.00000)
0.35256 2.51034 0.08055 -0.00481 2.71096 0.00403 ( 1.67352 10.00000)
3.23081 7.53102 3.60964 0.00461 2.67917 -0.01134 ( 1.67392 10.00000)
6.81418 7.53102 6.97764 -0.01768 2.67762 0.01015 ( 1.67465 10.00000)
3.93593 2.51034 3.44855 0.00412 2.71182 -0.00043 ( 1.67367 10.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): -0.00006 0.04817 0.00027
--------------------------------------------------------------------------------------------------------
Linear response to external field, progress :
Direction: 3
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.0581858600
B/A-ratio = 1.0153800314
C/A-ratio = 1.4226542824
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, 7.0581858600)
A2 = ( 7.1667409800, 0.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 10.0413583400, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------- Iteration 3( 1) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.41878339
---------------------------------------------------
free energy TOTEN = -11.41878339 eV
energy without entropy = -11.41878339
----------------------------------------- Iteration 3( 2) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.60370E+00 rms(broyden)= 0.60339E+00
rms(prec ) = 0.81321E+00
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.95682318
---------------------------------------------------
free energy TOTEN = -12.95682318 eV
energy without entropy = -12.95682318
----------------------------------------- Iteration 3( 3) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.29950E+00 rms(broyden)= 0.29947E+00
rms(prec ) = 0.37869E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6803
1.6803
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.36343234
-V(xc)+E(xc) XCENC = 0.24782806
PAW double counting = 1.43584050 -1.43695216
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.86735372
---------------------------------------------------
free energy TOTEN = -11.98406965 eV
energy without entropy = -11.98406965
----------------------------------------- Iteration 3( 4) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.11103E+00 rms(broyden)= 0.11098E+00
rms(prec ) = 0.13079E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7354
1.3707 2.1001
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.03466752
-V(xc)+E(xc) XCENC = 0.84694300
PAW double counting = 4.75147916 -4.74985595
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.47029851
---------------------------------------------------
free energy TOTEN = -11.65639982 eV
energy without entropy = -11.65639982
----------------------------------------- Iteration 3( 5) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.39125E-01 rms(broyden)= 0.39099E-01
rms(prec ) = 0.46097E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6384
1.2377 1.5931 2.0843
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.21284948
-V(xc)+E(xc) XCENC = 1.16765608
PAW double counting = 5.98793927 -5.98351672
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.51903884
---------------------------------------------------
free energy TOTEN = -11.55980969 eV
energy without entropy = -11.55980969
----------------------------------------- Iteration 3( 6) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.16562E-01 rms(broyden)= 0.16531E-01
rms(prec ) = 0.18465E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7445
1.2057 1.2057 2.4619 2.1049
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.28111837
-V(xc)+E(xc) XCENC = 1.29963124
PAW double counting = 5.88022995 -5.87498625
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.54583653
---------------------------------------------------
free energy TOTEN = -11.52207996 eV
energy without entropy = -11.52207996
----------------------------------------- Iteration 3( 7) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.63269E-02 rms(broyden)= 0.63065E-02
rms(prec ) = 0.69443E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7391
2.5664 2.5664 1.5121 0.9989 1.0518
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30609503
-V(xc)+E(xc) XCENC = 1.35819753
PAW double counting = 5.57401258 -5.56855918
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.56353224
---------------------------------------------------
free energy TOTEN = -11.50597634 eV
energy without entropy = -11.50597634
----------------------------------------- Iteration 3( 8) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.14584E-02 rms(broyden)= 0.14385E-02
rms(prec ) = 0.17173E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6802
3.0302 2.2680 1.6630 1.1692 1.1692 0.7816
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31512574
-V(xc)+E(xc) XCENC = 1.37045513
PAW double counting = 5.43060227 -5.42522876
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.56313704
---------------------------------------------------
free energy TOTEN = -11.50243414 eV
energy without entropy = -11.50243414
----------------------------------------- Iteration 3( 9) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.60115E-03 rms(broyden)= 0.59143E-03
rms(prec ) = 0.65496E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6617
3.1370 2.3832 1.8473 1.2675 1.2675 0.9596 0.7698
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31849794
-V(xc)+E(xc) XCENC = 1.37622786
PAW double counting = 5.40948983 -5.40412119
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.56381457
---------------------------------------------------
free energy TOTEN = -11.50071601 eV
energy without entropy = -11.50071601
----------------------------------------- Iteration 3( 10) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.52975E-03 rms(broyden)= 0.52751E-03
rms(prec ) = 0.55996E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7124
3.0571 2.5020 2.5020 1.4382 1.4382 1.0459 1.0459 0.6703
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31835494
-V(xc)+E(xc) XCENC = 1.37633139
PAW double counting = 5.40591857 -5.40055830
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.56408975
---------------------------------------------------
free energy TOTEN = -11.50075304 eV
energy without entropy = -11.50075304
----------------------------------------- Iteration 3( 11) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.20567E-03 rms(broyden)= 0.20466E-03
rms(prec ) = 0.22180E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6798
3.3309 2.7165 2.4221 1.6526 1.3968 1.0433 1.0433 0.8555 0.6574
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31814802
-V(xc)+E(xc) XCENC = 1.37621808
PAW double counting = 5.42013771 -5.41477596
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.56421992
---------------------------------------------------
free energy TOTEN = -11.50078810 eV
energy without entropy = -11.50078810
----------------------------------------- Iteration 3( 12) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.44490E-04 rms(broyden)= 0.43617E-04
rms(prec ) = 0.47067E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6227
3.1745 2.5961 2.5961 1.6979 1.3157 1.3157 1.0262 1.0262 0.8238 0.6550
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31803128
-V(xc)+E(xc) XCENC = 1.37620777
PAW double counting = 5.41825719 -5.41289901
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.56436048
---------------------------------------------------
free energy TOTEN = -11.50082582 eV
energy without entropy = -11.50082582
----------------------------------------- Iteration 3( 13) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.43906E-04 rms(broyden)= 0.43735E-04
rms(prec ) = 0.46082E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5929
3.3211 2.7345 2.4888 1.8523 1.4914 1.3446 1.0433 1.0433 0.9361 0.6880
0.5788
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31798940
-V(xc)+E(xc) XCENC = 1.37614083
PAW double counting = 5.41926268 -5.41390385
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.56435269
---------------------------------------------------
free energy TOTEN = -11.50084243 eV
energy without entropy = -11.50084243
----------------------------------------- Iteration 3( 14) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.13826E-04 rms(broyden)= 0.13709E-04
rms(prec ) = 0.14685E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5812
3.5790 2.8170 2.4979 2.0296 1.5467 1.3246 1.0777 1.0777 0.8949 0.8949
0.6755 0.5592
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31799117
-V(xc)+E(xc) XCENC = 1.37615136
PAW double counting = 5.41908283 -5.41372435
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.56436255
---------------------------------------------------
free energy TOTEN = -11.50084387 eV
energy without entropy = -11.50084387
----------------------------------------- Iteration 3( 15) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.18327E-04 rms(broyden)= 0.18310E-04
rms(prec ) = 0.19232E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5930
3.5677 2.9802 2.5711 2.3059 1.7332 1.4187 1.1054 1.1054 1.0010 1.0010
0.7802 0.6574 0.4823
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31799071
-V(xc)+E(xc) XCENC = 1.37615738
PAW double counting = 5.41936130 -5.41400299
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.56436084
---------------------------------------------------
free energy TOTEN = -11.50083586 eV
energy without entropy = -11.50083586
----------------------------------------- Iteration 3( 16) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.56457E-05 rms(broyden)= 0.56357E-05
rms(prec ) = 0.58847E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5581
3.3486 2.9539 2.6192 2.4224 1.8415 1.5205 1.2933 1.1181 1.0151 1.0151
0.8482 0.6862 0.6428 0.4892
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31799155
-V(xc)+E(xc) XCENC = 1.37615001
PAW double counting = 5.41921143 -5.41385344
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.56435609
---------------------------------------------------
free energy TOTEN = -11.50083963 eV
energy without entropy = -11.50083963
----------------------------------------- Iteration 3( 17) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.70025E-05 rms(broyden)= 0.70011E-05
rms(prec ) = 0.73023E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4989
3.4231 2.9952 2.6380 2.3952 1.8974 1.5602 1.3083 1.1243 1.0017 1.0017
0.8363 0.6591 0.6031 0.6031 0.4375
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31799106
-V(xc)+E(xc) XCENC = 1.37614892
PAW double counting = 5.41912275 -5.41376482
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.56435546
---------------------------------------------------
free energy TOTEN = -11.50083967 eV
energy without entropy = -11.50083967
----------------------------------------- Iteration 3( 18) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.32160E-05 rms(broyden)= 0.32146E-05
rms(prec ) = 0.34486E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4570
3.5230 3.0252 2.6822 2.3283 1.9802 1.6027 1.3232 1.1334 0.9954 0.9954
0.7497 0.7497 0.8155 0.6544 0.4648 0.2898
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31799101
-V(xc)+E(xc) XCENC = 1.37614944
PAW double counting = 5.41911690 -5.41375898
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.56436088
---------------------------------------------------
free energy TOTEN = -11.50084454 eV
energy without entropy = -11.50084454
----------------------------------------- Iteration 3( 19) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.51092E-05 rms(broyden)= 0.51087E-05
rms(prec ) = 0.52866E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4218
3.5140 3.0304 2.6813 2.3456 2.0294 1.6009 1.3155 1.1310 0.9937 0.9937
0.8413 0.8413 0.8406 0.6682 0.6242 0.4878 0.2322
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31799107
-V(xc)+E(xc) XCENC = 1.37615012
PAW double counting = 5.41911831 -5.41376041
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.56435957
---------------------------------------------------
free energy TOTEN = -11.50084262 eV
energy without entropy = -11.50084262
----------------------------------------- Iteration 3( 20) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.21051E-05 rms(broyden)= 0.21035E-05
rms(prec ) = 0.22347E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3950
3.6481 3.0739 2.7015 2.2938 2.1848 1.6354 1.3177 1.1554 0.9889 0.9889
0.8234 0.6508 0.7515 0.7515 0.7379 0.7379 0.4615 0.2068
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31799107
-V(xc)+E(xc) XCENC = 1.37615014
PAW double counting = 5.41910037 -5.41374246
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.56435916
---------------------------------------------------
free energy TOTEN = -11.50084218 eV
energy without entropy = -11.50084218
----------------------------------------- Iteration 3( 21) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.35073E-05 rms(broyden)= 0.35064E-05
rms(prec ) = 0.36194E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3717
3.7794 3.0802 2.6859 2.3990 2.1931 1.6771 1.2694 1.2694 1.0322 1.0322
0.9047 0.7692 0.7692 0.6548 0.6548 0.6423 0.5448 0.5030 0.2015
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31799108
-V(xc)+E(xc) XCENC = 1.37615043
PAW double counting = 5.41908998 -5.41373209
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.56436231
---------------------------------------------------
free energy TOTEN = -11.50084507 eV
energy without entropy = -11.50084507
----------------------------------------- Iteration 3( 22) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.11196E-05 rms(broyden)= 0.11182E-05
rms(prec ) = 0.11840E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3425
3.7302 3.0806 2.7355 2.3080 2.3080 1.6991 1.2909 1.2909 0.7899 0.7899
1.0355 1.0355 0.8713 0.7254 0.7254 0.7627 0.6665 0.4885 0.3213 0.1948
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31799104
-V(xc)+E(xc) XCENC = 1.37615051
PAW double counting = 5.41907347 -5.41371558
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.56434980
---------------------------------------------------
free energy TOTEN = -11.50083245 eV
energy without entropy = -11.50083245
----------------------------------------- Iteration 3( 23) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.24956E-05 rms(broyden)= 0.24946E-05
rms(prec ) = 0.25762E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3025
3.8010 3.1079 2.7467 2.3327 2.3327 1.7064 1.3031 1.3031 1.0385 1.0385
0.8261 0.8261 0.9049 0.8231 0.6806 0.6344 0.6344 0.5156 0.3772 0.1879
0.2325
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31799106
-V(xc)+E(xc) XCENC = 1.37615045
PAW double counting = 5.41906818 -5.41371028
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.56436401
---------------------------------------------------
free energy TOTEN = -11.50084673 eV
energy without entropy = -11.50084673
----------------------------------------- Iteration 3( 24) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.79551E-06 rms(broyden)= 0.79276E-06
rms(prec ) = 0.83749E-06
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2645
3.8053 3.1316 2.7809 2.3329 2.3329 1.7309 1.3329 1.3329 1.0450 1.0450
0.7457 0.7457 0.8854 0.8408 0.6737 0.6508 0.6508 0.4937 0.4436 0.4436
0.1658 0.2092
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31799106
-V(xc)+E(xc) XCENC = 1.37615047
PAW double counting = 5.41906291 -5.41370502
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.56435653
---------------------------------------------------
free energy TOTEN = -11.50083924 eV
energy without entropy = -11.50083924
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 3 : -0.040 0.005 24.022
dielectric tensor component 3 : -0.014 0.002 9.558
--------------------------------------------------------------------------------------------------------
PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (e Angst)
-----------------------------------------------------------------------------
-0.05943 -0.15276 0.01261 ( -0.00218 0.00899 0.00005)
-0.15276 0.00479 -0.09676 ( 0.00899 -0.00054 0.00647)
0.01259 -0.09674 0.04992 ( 0.00005 0.00647 -0.00086)
PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (C/m^2)
-----------------------------------------------------------------------------
-0.00187 -0.00482 0.00040
-0.00482 0.00015 -0.00305
0.00040 -0.00305 0.00157
POSITION DIRECTION 3 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.51317 5.42919 5.56779 -1.98519 0.03608 -4.08979 ( 0.82154 6.00000)
2.07020 4.67217 2.03869 2.05549 -0.05114 -4.12220 ( 0.82153 6.00000)
5.65357 0.34851 1.49040 -2.05980 -0.05219 -4.14875 ( 0.82154 6.00000)
5.09654 9.69285 5.01949 2.06612 0.05222 -4.15138 ( 0.82156 6.00000)
5.65357 4.67217 1.49040 -2.06888 0.05248 -4.14614 ( 0.82154 6.00000)
5.09654 5.36919 5.01949 2.08387 -0.05203 -4.15320 ( 0.82155 6.00000)
1.51317 9.69285 5.56779 -2.07344 -0.05317 -4.15568 ( 0.82156 6.00000)
2.07020 0.34851 2.03869 2.06253 0.05138 -4.15155 ( 0.82155 6.00000)
7.11856 2.51034 3.98833 0.02614 0.02310 -2.20555 ( 0.82223 6.00000)
3.63155 7.53102 0.45924 -0.01560 0.00069 -2.20375 ( 0.82233 6.00000)
0.04818 7.53102 3.06986 0.01849 -0.00012 -2.20524 ( 0.82231 6.00000)
3.53519 2.51034 6.59895 -0.01127 -0.02290 -2.20216 ( 0.82225 6.00000)
0.00000 0.00000 3.52909 -0.84911 -1.13787 7.78938 ( -0.29218 12.00000)
3.58337 0.00000 0.00000 0.84976 1.13701 7.78986 ( -0.29217 12.00000)
0.00000 5.02068 3.52909 -0.88804 1.16950 7.73511 ( -0.29232 12.00000)
3.58337 5.02068 0.00000 0.80345 -1.16285 7.75686 ( -0.29234 12.00000)
0.35256 2.51034 0.08055 -0.21848 0.00682 2.72466 ( 1.67352 10.00000)
3.23081 7.53102 3.60964 0.21510 -0.00221 2.72728 ( 1.67392 10.00000)
6.81418 7.53102 6.97764 -0.23629 0.00778 2.72626 ( 1.67465 10.00000)
3.93593 2.51034 3.44855 0.22566 -0.00257 2.72590 ( 1.67367 10.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): 0.00053 0.00002 0.03990
--------------------------------------------------------------------------------------------------------
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.0581858600
B/A-ratio = 1.0153800314
C/A-ratio = 1.4226542824
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, 7.0581858600)
A2 = ( 7.1667409800, 0.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 10.0413583400, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)
------------------------------------------------------
9.964717 -0.001825 -0.014336
-0.001830 9.763558 0.001777
-0.014334 0.001775 9.557818
------------------------------------------------------
--------------------------------------------------------------------------------------------------------
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.0581858600
B/A-ratio = 1.0153800314
C/A-ratio = 1.4226542824
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, 7.0581858600)
A2 = ( 7.1667409800, 0.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 10.0413583400, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
--------------------------------------------------------------------------------------------------------
MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)
------------------------------------------------------
9.964717 -0.001825 -0.014336
-0.001830 9.763558 0.001777
-0.014334 0.001775 9.557818
------------------------------------------------------
PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (e Angst)
XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------
x -0.04692 0.02879 0.03465 -0.11616 -0.15350 0.01594
y 0.02996 0.05982 0.04293 0.00360 -0.01110 -0.02097
z -0.05943 0.00479 0.04992 -0.15276 -0.09674 0.01261
PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (C/m^2)
XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------
x -0.00148 0.00091 0.00109 -0.00366 -0.00484 0.00050
y 0.00094 0.00189 0.00135 0.00011 -0.00035 -0.00066
z -0.00187 0.00015 0.00157 -0.00482 -0.00305 0.00040
BORN EFFECTIVE CHARGES (including local field effects) (in |e|, cummulative output)
---------------------------------------------------------------------------------
ion 1
1 -4.35582 0.06570 -2.06834
2 0.08716 -2.16168 -0.01246
3 -1.98522 0.03608 -4.09178
ion 2
1 -4.39828 0.04935 2.14530
2 0.07486 -2.14552 0.00359
3 2.05546 -0.05114 -4.12420
ion 3
1 -4.38748 -0.04918 -2.12239
2 -0.07523 -2.14462 0.00156
3 -2.05982 -0.05219 -4.15075
ion 4
1 -4.39335 -0.04809 2.13076
2 -0.07334 -2.14559 0.00132
3 2.06610 0.05221 -4.15338
ion 5
1 -4.38911 0.04891 -2.12732
2 0.07946 -2.14419 -0.00447
3 -2.06890 0.05248 -4.14814
ion 6
1 -4.38150 0.05048 2.12739
2 0.06878 -2.13827 -0.00076
3 2.08385 -0.05203 -4.15519
ion 7
1 -4.40019 -0.04781 -2.13771
2 -0.07229 -2.14515 0.00054
3 -2.07347 -0.05317 -4.15767
ion 8
1 -4.39300 -0.04925 2.13014
2 -0.07451 -2.14677 -0.00234
3 2.06250 0.05138 -4.15355
ion 9
1 -1.94648 0.02456 -0.19575
2 -0.00201 -6.47868 0.00947
3 0.02611 0.02310 -2.20755
ion 10
1 -1.94785 0.00066 0.20552
2 0.01556 -6.46036 0.01432
3 -0.01563 0.00068 -2.20575
ion 11
1 -1.94768 -0.00319 -0.19643
2 -0.00476 -6.45630 -0.01609
3 0.01846 -0.00012 -2.20724
ion 12
1 -1.94856 -0.02590 0.20850
2 -0.00527 -6.47714 -0.00722
3 -0.01129 -0.02291 -2.20415
ion 13
1 8.03678 -0.05320 0.66316
2 -0.06778 8.05226 0.82404
3 -0.84913 -1.13787 7.78738
ion 14
1 8.03820 -0.01941 -0.67161
2 -0.05740 8.05642 -0.82649
3 0.84973 1.13701 7.78786
ion 15
1 8.01017 0.08274 0.61949
2 0.09480 8.08333 -0.79343
3 -0.88806 1.16950 7.73311
ion 16
1 7.99721 -0.01577 -0.70096
2 0.02574 8.08233 0.80608
3 0.80342 -1.16285 7.75487
ion 17
1 2.70306 -0.01021 -0.19872
2 -0.00481 2.70855 0.00401
3 -0.21851 0.00682 2.72266
ion 18
1 2.70084 0.00421 0.19491
2 0.00461 2.67676 -0.01135
3 0.21508 -0.00221 2.72528
ion 19
1 2.70731 -0.00729 -0.21709
2 -0.01768 2.67521 0.01014
3 -0.23631 0.00778 2.72426
ion 20
1 2.69573 0.00269 0.21114
2 0.00412 2.70941 -0.00044
3 0.22564 -0.00258 2.72391
--------------------------------------------------------------------------------------------------------
volume of typ 1: 10.5 %
volume of typ 2: 10.1 %
volume of typ 3: 25.6 %
total charge
# of ion s p d tot
------------------------------------------
1 1.154 2.110 0.011 3.275
2 1.154 2.111 0.011 3.275
3 1.154 2.111 0.011 3.275
4 1.154 2.111 0.011 3.275
5 1.154 2.111 0.011 3.275
6 1.154 2.111 0.011 3.275
7 1.154 2.110 0.011 3.275
8 1.154 2.111 0.011 3.275
9 1.155 2.116 0.011 3.281
10 1.155 2.115 0.011 3.281
11 1.155 2.115 0.011 3.281
12 1.155 2.115 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 5.989 1.439 9.523
16 2.095 5.989 1.439 9.523
17 2.018 5.842 0.476 8.336
18 2.019 5.843 0.482 8.344
19 2.020 5.844 0.485 8.349
20 2.018 5.842 0.479 8.340
--------------------------------------------------
tot 30.30 72.68 7.81 110.79
total amount of memory used by VASP MPI-rank0 92631. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 56188. kBytes
fftplans : 307. kBytes
grid : 1566. kBytes
one-center: 311. kBytes
wavefun : 4259. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 598.522
User time (sec): 593.894
System time (sec): 4.628
Elapsed time (sec): 612.399
Maximum memory used (kb): 200068.
Average memory used (kb): N/A
Minor page faults: 31373
Major page faults: 60
Voluntary context switches: 192565