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 0.203 0.535 0.789- 15 2.53 16 2.62 19 3.15 18 3.42 17 3.44
2 0.289 0.465 0.289- 16 2.56 15 2.57 20 3.18 17 3.38 18 3.46
3 0.789 0.035 0.211- 13 2.56 14 2.57 17 3.18 20 3.38 19 3.46
4 0.711 0.965 0.711- 14 2.56 13 2.57 18 3.18 19 3.38 20 3.46
5 0.789 0.465 0.211- 15 2.56 16 2.57 17 3.18 20 3.38 19 3.46
6 0.711 0.535 0.711- 16 2.56 15 2.57 18 3.18 19 3.38 20 3.46
7 0.211 0.965 0.789- 13 2.56 14 2.57 19 3.18 18 3.38 17 3.46
8 0.289 0.035 0.289- 14 2.56 13 2.57 20 3.18 17 3.38 18 3.46
9 0.993 0.250 0.565- 13 2.55 15 2.55 17 3.18 20 3.23
10 0.507 0.750 0.065- 14 2.55 16 2.55 18 3.18 19 3.23
11 0.007 0.750 0.435- 13 2.55 15 2.55 19 3.18 18 3.23
12 0.493 0.250 0.935- 14 2.55 16 2.55 20 3.18 17 3.23
13 0.000 0.000 0.500- 9 2.55 11 2.55 3 2.56 7 2.56 4 2.57 8 2.57 18 4.09 20 4.09
14 0.500 0.000 0.000- 10 2.55 12 2.55 4 2.56 8 2.56 7 2.57 3 2.57 17 4.09 19 4.09
15 0.000 0.500 0.500- 1 2.53 9 2.55 11 2.55 5 2.56 2 2.57 6 2.57 18 4.09 20 4.09
16 0.500 0.500 0.000- 10 2.55 12 2.55 2 2.56 6 2.56 5 2.57 1 2.62 17 4.09 19 4.09
17 0.049 0.250 0.011- 9 3.18 5 3.18 3 3.18 12 3.23 2 3.38 8 3.38 1 3.44 7 3.46
14 4.09 16 4.09
18 0.451 0.750 0.511- 10 3.18 6 3.18 4 3.18 11 3.23 7 3.38 1 3.42 2 3.46 8 3.46
13 4.09 15 4.09
19 0.951 0.750 0.989- 1 3.15 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)
0.202765500 0.534707350 0.788841000
0.288862500 0.465292650 0.288841000
0.788862500 0.034707350 0.211159000
0.711137500 0.965292650 0.711159000
0.788862500 0.465292650 0.211159000
0.711137500 0.534707350 0.711159000
0.211137500 0.965292650 0.788841000
0.288862500 0.034707350 0.288841000
0.993276940 0.250000000 0.565064560
0.506723060 0.750000000 0.065064560
0.006723060 0.750000000 0.434935440
0.493276940 0.250000000 0.934935440
0.000000000 0.000000000 0.500000000
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)
0.20276550 0.53470735 0.78884100
0.28886250 0.46529265 0.28884100
0.78886250 0.03470735 0.21115900
0.71113750 0.96529265 0.71115900
0.78886250 0.46529265 0.21115900
0.71113750 0.53470735 0.71115900
0.21113750 0.96529265 0.78884100
0.28886250 0.03470735 0.28884100
0.99327694 0.25000000 0.56506456
0.50672306 0.75000000 0.06506456
0.00672306 0.75000000 0.43493544
0.49327694 0.25000000 0.93493544
0.00000000 0.00000000 0.50000000
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):
1.45316782 5.36918811 5.56778639
2.07020272 4.67217023 2.03869346
5.65357321 0.34850894 1.49039947
5.09653826 9.69284940 5.01949240
5.65357321 4.67217023 1.49039947
5.09653826 5.36918811 5.01949240
1.51316777 9.69284940 5.56778639
2.07020272 0.34850894 2.03869346
7.11855855 2.51033959 3.98833069
3.63155292 7.53101875 0.45923776
0.04818243 7.53101875 3.06985517
3.53518806 2.51033959 6.59894810
0.00000000 0.00000000 3.52909293
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) : 0.6037246E+03 (-0.5419484E+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 = -9041.06816950
-Hartree energ DENC = -2176.25836207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.35480785
PAW double counting = 8695.42488641 -8570.76087583
entropy T*S EENTRO = -0.00856183
eigenvalues EBANDS = -576.81776220
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 603.72458459 eV
energy without entropy = 603.73314642 energy(sigma->0) = 603.72886550
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9472
total energy-change (2. order) :-0.7025282E+03 (-0.6920514E+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 = -9041.06816950
-Hartree energ DENC = -2176.25836207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.35480785
PAW double counting = 8695.42488641 -8570.76087583
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1279.35452016
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.80361155 eV
energy without entropy = -98.80361155 energy(sigma->0) = -98.80361155
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12992
total energy-change (2. order) :-0.4045783E+02 (-0.4039203E+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 = -9041.06816950
-Hartree energ DENC = -2176.25836207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.35480785
PAW double counting = 8695.42488641 -8570.76087583
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1319.81234683
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.26143821 eV
energy without entropy = -139.26143821 energy(sigma->0) = -139.26143821
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9088
total energy-change (2. order) :-0.3703796E+00 (-0.3703429E+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 = -9041.06816950
-Hartree energ DENC = -2176.25836207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.35480785
PAW double counting = 8695.42488641 -8570.76087583
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1320.18272639
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.63181778 eV
energy without entropy = -139.63181778 energy(sigma->0) = -139.63181778
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11264
total energy-change (2. order) :-0.6485035E-02 (-0.6484946E-02)
number of electron 160.0000185 magnetization
augmentation part -16.1311272 magnetization
Broyden mixing:
rms(total) = 0.31133E+01 rms(broyden)= 0.31130E+01
rms(prec ) = 0.36137E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9041.06816950
-Hartree energ DENC = -2176.25836207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.35480785
PAW double counting = 8695.42488641 -8570.76087583
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1320.18921142
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.63830281 eV
energy without entropy = -139.63830281 energy(sigma->0) = -139.63830281
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8128
total energy-change (2. order) : 0.1192331E+02 (-0.3275972E+01)
number of electron 160.0000173 magnetization
augmentation part -15.2639970 magnetization
Broyden mixing:
rms(total) = 0.15959E+01 rms(broyden)= 0.15957E+01
rms(prec ) = 0.16422E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4358
1.4358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9041.06816950
-Hartree energ DENC = -2113.81729533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 447.02976658
PAW double counting = 10937.76363131 -10828.49605222
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1355.98549930
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.71499672 eV
energy without entropy = -127.71499672 energy(sigma->0) = -127.71499672
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11264
total energy-change (2. order) :-0.3392990E-01 (-0.2660264E+00)
number of electron 160.0000168 magnetization
augmentation part -15.3011722 magnetization
Broyden mixing:
rms(total) = 0.87465E+00 rms(broyden)= 0.87454E+00
rms(prec ) = 0.90033E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8314
1.2131 2.4497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9041.06816950
-Hartree energ DENC = -2104.00331875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 447.62330433
PAW double counting = 13427.72080122 -13321.31189053
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1363.56827514
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.74892663 eV
energy without entropy = -127.74892663 energy(sigma->0) = -127.74892663
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8000
total energy-change (2. order) :-0.6745450E-01 (-0.8371789E-01)
number of electron 160.0000168 magnetization
augmentation part -15.4885320 magnetization
Broyden mixing:
rms(total) = 0.15308E+00 rms(broyden)= 0.15303E+00
rms(prec ) = 0.20863E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4968
2.3752 1.0576 1.0576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9041.06816950
-Hartree energ DENC = -2116.55962775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.71646174
PAW double counting = 16309.58529586 -16199.86441441
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1355.48454882
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.81638113 eV
energy without entropy = -127.81638113 energy(sigma->0) = -127.81638113
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9600
total energy-change (2. order) : 0.5299317E-01 (-0.2992395E-01)
number of electron 160.0000168 magnetization
augmentation part -15.3726883 magnetization
Broyden mixing:
rms(total) = 0.48715E-01 rms(broyden)= 0.48690E-01
rms(prec ) = 0.59333E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3982
2.2641 1.3632 0.9828 0.9828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9041.06816950
-Hartree energ DENC = -2111.61786245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.74240169
PAW double counting = 16161.05113063 -16052.36682742
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1359.36268267
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.76338796 eV
energy without entropy = -127.76338796 energy(sigma->0) = -127.76338796
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9088
total energy-change (2. order) :-0.3805349E-03 (-0.1871712E-02)
number of electron 160.0000168 magnetization
augmentation part -15.4001463 magnetization
Broyden mixing:
rms(total) = 0.22233E-01 rms(broyden)= 0.22227E-01
rms(prec ) = 0.27897E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5662
2.6454 2.2766 1.0568 1.0568 0.7955
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9041.06816950
-Hartree energ DENC = -2113.97025501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.82115861
PAW double counting = 16090.29522945 -15981.18761389
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1357.51273990
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.76376850 eV
energy without entropy = -127.76376850 energy(sigma->0) = -127.76376850
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9728
total energy-change (2. order) :-0.1998356E-02 (-0.2946024E-03)
number of electron 160.0000168 magnetization
augmentation part -15.3948373 magnetization
Broyden mixing:
rms(total) = 0.13435E-01 rms(broyden)= 0.13434E-01
rms(prec ) = 0.15696E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4890
2.5682 2.3106 1.2245 1.0803 0.8751 0.8751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9041.06816950
-Hartree energ DENC = -2115.33887231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.95496033
PAW double counting = 16108.07620628 -15998.65744626
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.59106715
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.76576685 eV
energy without entropy = -127.76576685 energy(sigma->0) = -127.76576685
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10048
total energy-change (2. order) : 0.7794185E-04 (-0.6864478E-04)
number of electron 160.0000168 magnetization
augmentation part -15.3880453 magnetization
Broyden mixing:
rms(total) = 0.37495E-02 rms(broyden)= 0.37483E-02
rms(prec ) = 0.41131E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5469
2.6135 2.6135 1.4174 1.4174 0.9786 0.9786 0.8095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9041.06816950
-Hartree energ DENC = -2114.98109457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.94745276
PAW double counting = 16098.01261882 -15988.68437237
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.85074580
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.76568891 eV
energy without entropy = -127.76568891 energy(sigma->0) = -127.76568891
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9728
total energy-change (2. order) :-0.4776147E-04 (-0.7184956E-05)
number of electron 160.0000168 magnetization
augmentation part -15.3891206 magnetization
Broyden mixing:
rms(total) = 0.27017E-02 rms(broyden)= 0.27016E-02
rms(prec ) = 0.31929E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5160
2.8234 2.4174 1.5759 1.5759 0.9815 0.9815 0.8862 0.8862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9041.06816950
-Hartree energ DENC = -2115.07130874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.95051800
PAW double counting = 16084.09744272 -15974.77402217
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.75881873
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.76573667 eV
energy without entropy = -127.76573667 energy(sigma->0) = -127.76573667
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9984
total energy-change (2. order) :-0.1060022E-05 (-0.2809854E-05)
number of electron 160.0000168 magnetization
augmentation part -15.3880559 magnetization
Broyden mixing:
rms(total) = 0.45901E-03 rms(broyden)= 0.45883E-03
rms(prec ) = 0.52892E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5142
2.9540 2.4021 1.9843 1.3184 1.3184 0.9834 0.9834 0.8418 0.8418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9041.06816950
-Hartree energ DENC = -2115.02374359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.95294832
PAW double counting = 16089.19705262 -15979.89005156
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.79239577
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.76573773 eV
energy without entropy = -127.76573773 energy(sigma->0) = -127.76573773
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10240
total energy-change (2. order) :-0.1127140E-05 (-0.3030586E-06)
number of electron 160.0000168 magnetization
augmentation part -15.3880263 magnetization
Broyden mixing:
rms(total) = 0.44680E-03 rms(broyden)= 0.44662E-03
rms(prec ) = 0.51334E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5558
3.1234 2.6527 1.8558 1.8558 1.4053 1.2286 0.9273 0.9273 0.7907 0.7907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9041.06816950
-Hartree energ DENC = -2115.01839922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.95342735
PAW double counting = 16089.39188241 -15980.08985224
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.79324940
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.76573886 eV
energy without entropy = -127.76573886 energy(sigma->0) = -127.76573886
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8256
total energy-change (2. order) : 0.1162698E-06 (-0.1344895E-06)
number of electron 160.0000168 magnetization
augmentation part -15.3880263 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9041.06816950
-Hartree energ DENC = -2115.03800361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.95408657
PAW double counting = 16089.04343368 -15979.73840973
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.77729792
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.76573874 eV
energy without entropy = -127.76573874 energy(sigma->0) = -127.76573874
--------------------------------------------------------------------------------------------------------
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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11 -86.4233 12 -86.4498 13 -80.3279 14 -80.3367 15 -80.2923
16 -80.3772 17 -35.0123 18 -35.0316 19 -34.9965 20 -35.0209
E-fermi : 3.9333 XC(G=0): -9.4179 alpha+bet :-11.1188
Fermi energy: 3.9333368486
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k-point 25 : 0.2500 -0.3333 0.5000
band No. band energies occupation
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2 -45.3233 2.00000
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4 -45.2840 2.00000
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128 11.9002 0.00000
k-point 26 : 0.5000 0.3333 0.5000
band No. band energies occupation
1 -45.3585 2.00000
2 -45.3234 2.00000
3 -45.3145 2.00000
4 -45.2840 2.00000
5 -23.4025 2.00000
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128 11.7879 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
39.527 45.394 -0.002 -0.002 0.002 -0.002 -0.003 0.002
45.394 52.134 -0.002 -0.002 0.002 -0.003 -0.003 0.003
-0.002 -0.002 8.262 -0.000 0.000 11.200 -0.000 0.000
-0.002 -0.002 -0.000 8.266 0.004 -0.000 11.205 0.005
0.002 0.002 0.000 0.004 8.266 0.000 0.005 11.205
-0.002 -0.003 11.200 -0.000 0.000 15.201 -0.000 0.000
-0.003 -0.003 -0.000 11.205 0.005 -0.000 15.207 0.006
0.002 0.003 0.000 0.005 11.205 0.000 0.006 15.208
total augmentation occupancy for first ion, spin component: 1
9.171 -4.939 -0.143 -0.399 0.021 0.051 0.171 0.021
-4.939 3.041 0.128 0.336 -0.037 -0.042 -0.132 -0.012
-0.143 0.128 3.800 0.022 -0.025 -1.058 -0.001 0.010
-0.399 0.336 0.022 4.358 0.537 -0.001 -1.362 -0.295
0.021 -0.037 -0.025 0.537 4.322 0.010 -0.295 -1.348
0.051 -0.042 -1.058 -0.001 0.010 0.316 0.001 -0.005
0.171 -0.132 -0.001 -1.362 -0.295 0.001 0.454 0.134
0.021 -0.012 0.010 -0.295 -1.348 -0.005 0.134 0.448
------------------------ 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 -3057.32706 -2952.31015 -3031.45667 0.11405 4.75315 -4.24373
Hartree 683.66539 739.04109 692.31961 0.00707 2.10637 -2.33028
E(xc) -591.87972 -591.68831 -591.81336 -0.00247 0.01145 -0.00665
Local -501.07549 -661.96701 -535.52428 -0.16765 -6.92065 6.53429
n-local 708.25590 709.75771 709.49162 0.02041 0.04098 -0.05920
augment -226.21165 -226.23024 -226.47315 0.00769 0.00583 0.00029
Kinetic 2417.22306 2416.34898 2415.95539 -0.00707 0.09539 0.09878
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.0864288 -1.7847857 -2.2377018 -0.0279764 0.0925308 -0.0065109
in kB -6.5812271 -5.6297537 -7.0583881 -0.0882462 0.2918700 -0.0205373
external PRESSURE = -6.4231230 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
-----------------------------------------------------------------------------------------------
0.275E+01 -.123E+02 -.271E+02 -.335E+01 0.125E+02 0.269E+02 0.986E+00 -.299E+00 0.319E+00 0.144E-03 -.162E-03 -.107E-03
-.131E+02 0.125E+02 -.189E+02 0.133E+02 -.128E+02 0.189E+02 -.243E+00 0.254E+00 -.126E+00 -.530E-04 0.160E-03 -.879E-04
-.122E+02 -.126E+02 0.188E+02 0.125E+02 0.129E+02 -.189E+02 -.266E+00 -.245E+00 0.110E+00 -.490E-04 -.161E-03 0.126E-03
0.126E+02 0.126E+02 0.188E+02 -.128E+02 -.129E+02 -.189E+02 0.246E+00 0.252E+00 0.109E+00 0.141E-03 0.157E-03 0.393E-04
-.116E+02 0.127E+02 0.187E+02 0.119E+02 -.129E+02 -.188E+02 -.413E+00 0.251E+00 -.994E-02 -.148E-03 0.161E-03 0.490E-04
0.150E+02 -.126E+02 0.189E+02 -.153E+02 0.129E+02 -.190E+02 0.118E+00 -.252E+00 0.564E-01 0.457E-04 -.158E-03 0.114E-03
0.121E+02 0.126E+02 -.188E+02 -.123E+02 -.129E+02 0.189E+02 0.263E+00 0.254E+00 -.110E+00 0.489E-04 0.159E-03 -.128E-03
-.125E+02 -.126E+02 -.188E+02 0.127E+02 0.129E+02 0.189E+02 -.247E+00 -.252E+00 -.111E+00 -.141E-03 -.159E-03 -.377E-04
-.126E+02 0.558E+00 -.297E+02 0.127E+02 -.572E+00 0.300E+02 -.694E-01 -.225E-01 -.276E+00 0.868E-04 -.526E-04 -.920E-04
0.129E+02 0.549E+00 -.296E+02 -.130E+02 -.577E+00 0.298E+02 0.172E-01 -.135E-01 -.279E+00 -.753E-04 -.560E-04 -.895E-04
0.124E+02 -.424E+00 0.304E+02 -.125E+02 0.446E+00 -.306E+02 0.431E-01 0.112E-01 0.221E+00 -.702E-04 0.533E-04 0.988E-04
-.122E+02 -.638E+00 0.303E+02 0.123E+02 0.660E+00 -.305E+02 -.858E-01 0.247E-01 0.228E+00 0.776E-04 0.570E-04 0.857E-04
-.803E-01 -.892E-01 0.748E-01 0.807E-01 0.890E-01 -.748E-01 0.736E-03 -.406E-02 0.587E-03 0.496E-05 -.300E-05 0.157E-05
0.108E+00 0.105E+00 0.750E-01 -.107E+00 -.105E+00 -.742E-01 0.852E-03 0.414E-02 0.373E-04 -.127E-05 -.217E-05 0.593E-06
0.902E+00 0.909E+00 0.506E+01 -.786E+00 -.879E+00 -.487E+01 -.143E+00 -.371E-01 -.228E+00 0.425E-04 0.954E-06 0.241E-05
0.468E+01 -.112E+01 0.466E+01 -.446E+01 0.109E+01 -.451E+01 -.238E+00 0.395E-01 -.193E+00 0.994E-05 0.489E-05 -.155E-04
0.311E+02 0.936E+00 0.125E+02 -.307E+02 -.912E+00 -.124E+02 -.377E+00 -.258E-01 -.653E-01 -.537E-04 -.118E-04 -.926E-04
-.313E+02 0.117E+01 0.120E+02 0.309E+02 -.115E+01 -.120E+02 0.367E+00 -.224E-01 -.624E-01 0.467E-04 -.142E-04 -.867E-04
-.309E+02 -.176E+01 -.141E+02 0.306E+02 0.174E+01 0.140E+02 0.337E+00 0.598E-01 0.114E+00 0.521E-04 0.101E-04 0.885E-04
0.320E+02 -.485E+00 -.133E+02 -.316E+02 0.475E+00 0.132E+02 -.388E+00 0.479E-02 0.857E-01 -.728E-04 0.134E-04 0.904E-04
-----------------------------------------------------------------------------------------------
0.884E-01 0.177E-01 0.217E+00 -.320E-13 0.711E-13 0.178E-13 -.903E-01 -.179E-01 -.217E+00 0.353E-04 -.354E-05 -.403E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.45317 5.36919 5.56779 0.389279 -0.061372 0.182853
2.07020 4.67217 2.03869 -0.005087 0.041251 -0.041697
5.65357 0.34851 1.49040 -0.038372 -0.034584 0.004705
5.09654 9.69285 5.01949 0.013036 0.036702 0.017831
5.65357 4.67217 1.49040 -0.114494 0.038463 -0.056589
5.09654 5.36919 5.01949 -0.124788 -0.037884 0.048148
1.51317 9.69285 5.56779 0.030315 0.037789 -0.009909
2.07020 0.34851 2.03869 -0.013769 -0.036742 -0.018411
7.11856 2.51034 3.98833 0.001462 -0.036345 -0.024783
3.63155 7.53102 0.45924 -0.034617 -0.041467 -0.032141
0.04818 7.53102 3.06986 -0.017134 0.032521 -0.012722
3.53519 2.51034 6.59895 -0.004559 0.046194 0.000189
0.00000 0.00000 3.52909 0.001215 -0.004234 0.000601
3.58337 0.00000 0.00000 0.002420 0.004087 0.000833
0.00000 5.02068 3.52909 -0.026156 -0.007618 -0.037233
3.58337 5.02068 0.00000 -0.014410 0.002693 -0.035430
0.35256 2.51034 0.08055 0.008949 -0.002096 -0.020726
3.23081 7.53102 3.60964 -0.031720 -0.003314 -0.010317
6.81418 7.53102 6.97764 -0.044965 0.031137 0.033765
3.93593 2.51034 3.44855 0.023397 -0.005180 0.011032
-----------------------------------------------------------------------------------
total drift: -0.001858 -0.000227 0.000388
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -127.7657387437 eV
energy without entropy= -127.7657387437 energy(sigma->0) = -127.76573874
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response reoptimize wavefunctions
Linear response G [H, r] |phi>, progress :
Direction: 1
----------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
free energy TOTEN = -653.00621011 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
free energy TOTEN = -597.85316299 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
free energy TOTEN = -605.50673711 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
free energy TOTEN = -606.89315466 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.19751903 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.26094016 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.27185700 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.28034942 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.27429919 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.27535926 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.27566347 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.27596645 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.27607267 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.27617484 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.27629750 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.27637265 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.27629962 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.27623555 eV
---------------------------------------------------
------------------------ aborting loop because EDIFF is reached ----------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response G [H, r] |phi>, progress :
Direction: 2
----------------------------------------- Iteration 2( 1) ---------------------------------------
--------------------------------------------
free energy TOTEN = -640.39648194 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
--------------------------------------------
free energy TOTEN = -597.78422920 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
--------------------------------------------
free energy TOTEN = -605.62253733 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.01326845 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.29414394 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.33898797 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.34546712 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.34739992 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 9) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.34801174 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 10) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.34819624 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 11) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.34821824 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 12) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.34821483 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 13) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.34822818 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 14) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.34822870 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 15) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.34823977 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 16) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.34822900 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 17) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.34824138 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 18) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.34822964 eV
---------------------------------------------------
------------------------ aborting loop because EDIFF is reached ----------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response G [H, r] |phi>, progress :
Direction: 3
----------------------------------------- Iteration 3( 1) ---------------------------------------
--------------------------------------------
free energy TOTEN = -650.94330023 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------
--------------------------------------------
free energy TOTEN = -597.38548592 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 3) ---------------------------------------
--------------------------------------------
free energy TOTEN = -605.14399469 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 4) ---------------------------------------
--------------------------------------------
free energy TOTEN = -606.28498612 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 5) ---------------------------------------
--------------------------------------------
free energy TOTEN = -606.58488021 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 6) ---------------------------------------
--------------------------------------------
free energy TOTEN = -606.61299360 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 7) ---------------------------------------
--------------------------------------------
free energy TOTEN = -606.60511395 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 8) ---------------------------------------
--------------------------------------------
free energy TOTEN = -606.61780147 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 9) ---------------------------------------
--------------------------------------------
free energy TOTEN = -606.61875217 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 10) ---------------------------------------
--------------------------------------------
free energy TOTEN = -606.61878339 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 11) ---------------------------------------
--------------------------------------------
free energy TOTEN = -606.61803089 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 12) ---------------------------------------
--------------------------------------------
free energy TOTEN = -606.61775782 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 13) ---------------------------------------
--------------------------------------------
free energy TOTEN = -606.61768749 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 14) ---------------------------------------
--------------------------------------------
free energy TOTEN = -606.61780816 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 15) ---------------------------------------
--------------------------------------------
free energy TOTEN = -606.61787259 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 16) ---------------------------------------
--------------------------------------------
free energy TOTEN = -606.61789186 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 17) ---------------------------------------
--------------------------------------------
free energy TOTEN = -606.61777089 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 18) ---------------------------------------
--------------------------------------------
free energy TOTEN = -606.61747610 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 = -11.81976145
---------------------------------------------------
free energy TOTEN = -11.81976145 eV
energy without entropy = -11.81976145
----------------------------------------- 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 = -13.39269647
---------------------------------------------------
free energy TOTEN = -13.39269647 eV
energy without entropy = -13.39269647
----------------------------------------- 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 = -13.44827636
---------------------------------------------------
free energy TOTEN = -13.44827636 eV
energy without entropy = -13.44827636
----------------------------------------- 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 = -13.45560651
---------------------------------------------------
free energy TOTEN = -13.45560651 eV
energy without entropy = -13.45560651
----------------------------------------- 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 = -13.45671045
---------------------------------------------------
free energy TOTEN = -13.45671045 eV
energy without entropy = -13.45671045
----------------------------------------- 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 = -13.45687572
---------------------------------------------------
free energy TOTEN = -13.45687572 eV
energy without entropy = -13.45687572
----------------------------------------- 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 = -13.45690562
---------------------------------------------------
free energy TOTEN = -13.45690562 eV
energy without entropy = -13.45690562
----------------------------------------- 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 = -13.45691172
---------------------------------------------------
free energy TOTEN = -13.45691172 eV
energy without entropy = -13.45691172
----------------------------------------- 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 = -13.45691343
---------------------------------------------------
free energy TOTEN = -13.45691343 eV
energy without entropy = -13.45691343
----------------------------------------- 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 = -13.45691386
---------------------------------------------------
free energy TOTEN = -13.45691386 eV
energy without entropy = -13.45691386
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 1 : 26.914 0.012 -0.038
dielectric tensor component 1 : 10.588 0.004 -0.014
--------------------------------------------------------------------------------------------------------
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 = -11.83078138
---------------------------------------------------
free energy TOTEN = -11.83078138 eV
energy without entropy = -11.83078138
----------------------------------------- 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 = -13.14610658
---------------------------------------------------
free energy TOTEN = -13.14610658 eV
energy without entropy = -13.14610658
----------------------------------------- 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 = -13.19262789
---------------------------------------------------
free energy TOTEN = -13.19262789 eV
energy without entropy = -13.19262789
----------------------------------------- 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 = -13.19932263
---------------------------------------------------
free energy TOTEN = -13.19932263 eV
energy without entropy = -13.19932263
----------------------------------------- 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 = -13.20024414
---------------------------------------------------
free energy TOTEN = -13.20024414 eV
energy without entropy = -13.20024414
----------------------------------------- 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 = -13.20040593
---------------------------------------------------
free energy TOTEN = -13.20040593 eV
energy without entropy = -13.20040593
----------------------------------------- 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 = -13.20043810
---------------------------------------------------
free energy TOTEN = -13.20043810 eV
energy without entropy = -13.20043810
----------------------------------------- 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 = -13.20044577
---------------------------------------------------
free energy TOTEN = -13.20044577 eV
energy without entropy = -13.20044577
----------------------------------------- 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 = -13.20044789
---------------------------------------------------
free energy TOTEN = -13.20044789 eV
energy without entropy = -13.20044789
----------------------------------------- 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 = -13.20044853
---------------------------------------------------
free energy TOTEN = -13.20044853 eV
energy without entropy = -13.20044853
----------------------------------------- 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 = -13.20044872
---------------------------------------------------
free energy TOTEN = -13.20044872 eV
energy without entropy = -13.20044872
----------------------------------------- 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 = -13.20044877
---------------------------------------------------
free energy TOTEN = -13.20044877 eV
energy without entropy = -13.20044877
----------------------------------------- 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 = -13.20044879
---------------------------------------------------
free energy TOTEN = -13.20044879 eV
energy without entropy = -13.20044879
----------------------------------------- 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 = -13.20044880
---------------------------------------------------
free energy TOTEN = -13.20044880 eV
energy without entropy = -13.20044880
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 2 : 0.012 26.401 0.021
dielectric tensor component 2 : 0.004 10.405 0.008
--------------------------------------------------------------------------------------------------------
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 = -11.41415369
---------------------------------------------------
free energy TOTEN = -11.41415369 eV
energy without entropy = -11.41415369
----------------------------------------- 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 = -12.97192853
---------------------------------------------------
free energy TOTEN = -12.97192853 eV
energy without entropy = -12.97192853
----------------------------------------- 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 = -13.02476701
---------------------------------------------------
free energy TOTEN = -13.02476701 eV
energy without entropy = -13.02476701
----------------------------------------- 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 = -13.03140137
---------------------------------------------------
free energy TOTEN = -13.03140137 eV
energy without entropy = -13.03140137
----------------------------------------- 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 = -13.03242571
---------------------------------------------------
free energy TOTEN = -13.03242571 eV
energy without entropy = -13.03242571
----------------------------------------- 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 = -13.03258376
---------------------------------------------------
free energy TOTEN = -13.03258376 eV
energy without entropy = -13.03258376
----------------------------------------- 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 = -13.03261320
---------------------------------------------------
free energy TOTEN = -13.03261320 eV
energy without entropy = -13.03261320
----------------------------------------- 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 = -13.03262006
---------------------------------------------------
free energy TOTEN = -13.03262006 eV
energy without entropy = -13.03262006
----------------------------------------- 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 = -13.03262189
---------------------------------------------------
free energy TOTEN = -13.03262189 eV
energy without entropy = -13.03262189
----------------------------------------- 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 = -13.03262240
---------------------------------------------------
free energy TOTEN = -13.03262240 eV
energy without entropy = -13.03262240
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 3 : -0.038 0.021 26.065
dielectric tensor component 3 : -0.014 0.008 10.286
--------------------------------------------------------------------------------------------------------
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)
------------------------------------------------------
10.588119 0.004102 -0.013713
0.004110 10.405401 0.007611
-0.013632 0.007633 10.285802
------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 = -11.81976145
---------------------------------------------------
free energy TOTEN = -11.81976145 eV
energy without entropy = -11.81976145
----------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.60228E+00 rms(broyden)= 0.60197E+00
rms(prec ) = 0.78910E+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 = -13.39269647
---------------------------------------------------
free energy TOTEN = -13.39269647 eV
energy without entropy = -13.39269647
----------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.30159E+00 rms(broyden)= 0.30156E+00
rms(prec ) = 0.37812E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7789
1.7789
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.34502256
-V(xc)+E(xc) XCENC = 0.24800427
PAW double counting = 1.41072754 -1.41120841
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.43429470
---------------------------------------------------
free energy TOTEN = -12.53179386 eV
energy without entropy = -12.53179386
----------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.10352E+00 rms(broyden)= 0.10345E+00
rms(prec ) = 0.12196E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9511
1.5691 2.3330
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.07377703
-V(xc)+E(xc) XCENC = 0.91630588
PAW double counting = 4.64213423 -4.63986336
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.03331324
---------------------------------------------------
free energy TOTEN = -12.18851350 eV
energy without entropy = -12.18851350
----------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.24667E-01 rms(broyden)= 0.24625E-01
rms(prec ) = 0.30105E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6524
0.9454 2.3029 1.7090
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.22243354
-V(xc)+E(xc) XCENC = 1.25782502
PAW double counting = 5.66673821 -5.66134435
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.12958901
---------------------------------------------------
free energy TOTEN = -12.08880367 eV
energy without entropy = -12.08880367
----------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.13486E-01 rms(broyden)= 0.13447E-01
rms(prec ) = 0.15378E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6960
2.4598 1.9348 0.9232 1.4661
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.26852021
-V(xc)+E(xc) XCENC = 1.33836426
PAW double counting = 5.63039360 -5.62467882
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.14173122
---------------------------------------------------
free energy TOTEN = -12.06617240 eV
energy without entropy = -12.06617240
----------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.56743E-02 rms(broyden)= 0.56512E-02
rms(prec ) = 0.62962E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6910
2.7809 2.2081 1.4507 1.1881 0.8271
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.29324058
-V(xc)+E(xc) XCENC = 1.38238920
PAW double counting = 5.48331718 -5.47760171
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.14849894
---------------------------------------------------
free energy TOTEN = -12.05363485 eV
energy without entropy = -12.05363485
----------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.20948E-02 rms(broyden)= 0.20805E-02
rms(prec ) = 0.23421E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6706
2.8678 2.4993 1.4715 1.4715 0.9457 0.7675
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30054908
-V(xc)+E(xc) XCENC = 1.39980438
PAW double counting = 5.39233702 -5.38664017
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.15381950
---------------------------------------------------
free energy TOTEN = -12.04886734 eV
energy without entropy = -12.04886734
----------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.61311E-03 rms(broyden)= 0.60413E-03
rms(prec ) = 0.69421E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5981
3.0300 2.4096 1.7302 1.4435 1.0613 0.8361 0.6759
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30285895
-V(xc)+E(xc) XCENC = 1.40353355
PAW double counting = 5.35206892 -5.34642304
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.15419295
---------------------------------------------------
free energy TOTEN = -12.04787247 eV
energy without entropy = -12.04787247
----------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.31897E-03 rms(broyden)= 0.31550E-03
rms(prec ) = 0.34259E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6553
3.1831 2.4534 2.1068 1.4351 1.4351 1.0347 0.9074 0.6867
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30364085
-V(xc)+E(xc) XCENC = 1.40483177
PAW double counting = 5.35276084 -5.34711992
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.15430567
---------------------------------------------------
free energy TOTEN = -12.04747383 eV
energy without entropy = -12.04747383
----------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.18730E-03 rms(broyden)= 0.18578E-03
rms(prec ) = 0.21480E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6533
3.2163 2.5449 2.5449 1.5631 1.4814 1.1170 0.9537 0.8136 0.6446
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30369298
-V(xc)+E(xc) XCENC = 1.40505569
PAW double counting = 5.35470832 -5.34907254
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.15442762
---------------------------------------------------
free energy TOTEN = -12.04742913 eV
energy without entropy = -12.04742913
----------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.46474E-04 rms(broyden)= 0.45068E-04
rms(prec ) = 0.49291E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6406
3.2902 2.7126 2.5032 1.7468 1.4378 1.3414 1.0366 0.8818 0.8053 0.6503
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30354641
-V(xc)+E(xc) XCENC = 1.40491386
PAW double counting = 5.35814286 -5.35250752
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.15448401
---------------------------------------------------
free energy TOTEN = -12.04748121 eV
energy without entropy = -12.04748121
----------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.31208E-04 rms(broyden)= 0.30743E-04
rms(prec ) = 0.33145E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6348
3.5494 2.8113 2.4951 1.9334 1.5609 1.3622 1.0903 0.9065 0.9065 0.7374
0.6302
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30350416
-V(xc)+E(xc) XCENC = 1.40488357
PAW double counting = 5.35890279 -5.35326779
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.15450868
---------------------------------------------------
free energy TOTEN = -12.04749425 eV
energy without entropy = -12.04749425
----------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.97832E-05 rms(broyden)= 0.94580E-05
rms(prec ) = 0.10326E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6236
3.5790 2.8740 2.4719 2.1603 1.6181 1.3805 1.0832 1.0787 1.0787 0.8519
0.6903 0.6163
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30349941
-V(xc)+E(xc) XCENC = 1.40488573
PAW double counting = 5.35936189 -5.35372713
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.15451373
---------------------------------------------------
free energy TOTEN = -12.04749266 eV
energy without entropy = -12.04749266
----------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.82331E-05 rms(broyden)= 0.81642E-05
rms(prec ) = 0.90622E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6036
3.7304 2.9332 2.5017 2.3207 1.6951 1.3707 1.3707 1.0784 1.0283 0.8635
0.7457 0.6492 0.5587
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30349448
-V(xc)+E(xc) XCENC = 1.40487678
PAW double counting = 5.35944678 -5.35381228
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.15451238
---------------------------------------------------
free energy TOTEN = -12.04749557 eV
energy without entropy = -12.04749557
----------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.20980E-05 rms(broyden)= 0.20517E-05
rms(prec ) = 0.22799E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5768
3.7658 2.9735 2.5861 2.3403 1.7800 1.4886 1.3646 1.1544 1.0297 0.8817
0.7725 0.6800 0.6800 0.5772
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30349216
-V(xc)+E(xc) XCENC = 1.40487432
PAW double counting = 5.35956722 -5.35393284
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.15451269
---------------------------------------------------
free energy TOTEN = -12.04749615 eV
energy without entropy = -12.04749615
----------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.28210E-05 rms(broyden)= 0.28134E-05
rms(prec ) = 0.30489E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5582
3.7736 2.9738 2.6175 2.3523 2.0576 1.6080 1.3723 1.2628 1.0579 0.9024
0.8340 0.8340 0.6978 0.6183 0.4115
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30349119
-V(xc)+E(xc) XCENC = 1.40487315
PAW double counting = 5.35959246 -5.35395810
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.15451414
---------------------------------------------------
free energy TOTEN = -12.04749783 eV
energy without entropy = -12.04749783
----------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.13036E-05 rms(broyden)= 0.12986E-05
rms(prec ) = 0.13809E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5632
3.9834 3.0060 2.6121 2.4335 2.4335 1.6873 1.3736 1.3736 1.0791 0.9227
0.9227 0.8545 0.7659 0.6546 0.5737 0.3348
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30349107
-V(xc)+E(xc) XCENC = 1.40487324
PAW double counting = 5.35959758 -5.35396326
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.15451312
---------------------------------------------------
free energy TOTEN = -12.04749662 eV
energy without entropy = -12.04749662
----------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.18916E-05 rms(broyden)= 0.18902E-05
rms(prec ) = 0.19916E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5137
3.9996 3.0398 2.6595 2.4385 2.4385 1.6976 1.3941 1.3941 1.0882 0.9739
0.8876 0.8689 0.7688 0.6671 0.6180 0.5260 0.2729
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30349083
-V(xc)+E(xc) XCENC = 1.40487354
PAW double counting = 5.35961505 -5.35398075
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.15451597
---------------------------------------------------
free energy TOTEN = -12.04749897 eV
energy without entropy = -12.04749897
----------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.98134E-06 rms(broyden)= 0.98044E-06
rms(prec ) = 0.99777E-06
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4765
3.9840 3.0797 2.7438 2.4343 2.4343 1.7173 1.4219 1.4219 1.1086 0.9987
0.7983 0.7983 0.8243 0.8243 0.7046 0.6146 0.4277 0.2397
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30349078
-V(xc)+E(xc) XCENC = 1.40487336
PAW double counting = 5.35961789 -5.35398359
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.15451319
---------------------------------------------------
free energy TOTEN = -12.04749631 eV
energy without entropy = -12.04749631
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 1 : 25.136 0.004 -0.038
dielectric tensor component 1 : 9.955 0.002 -0.014
--------------------------------------------------------------------------------------------------------
PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (e Angst)
-----------------------------------------------------------------------------
0.03135 0.05665 -0.10764 ( 0.02177 -0.00209 0.02543)
0.05663 0.13216 0.00056 ( -0.00209 0.00110 0.00089)
-0.10762 0.00058 -0.07317 ( 0.02543 0.00089 0.03727)
PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (C/m^2)
-----------------------------------------------------------------------------
0.00099 0.00179 -0.00340
0.00179 0.00417 0.00002
-0.00339 0.00002 -0.00231
POSITION DIRECTION 1 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.45317 5.36919 5.56779 -4.31168 0.01935 -2.10838 ( 0.82166 6.00000)
2.07020 4.67217 2.03869 -4.39581 0.04227 2.16814 ( 0.82153 6.00000)
5.65357 0.34851 1.49040 -4.39814 -0.05357 -2.12879 ( 0.82156 6.00000)
5.09654 9.69285 5.01949 -4.39639 -0.04942 2.12729 ( 0.82155 6.00000)
5.65357 4.67217 1.49040 -4.39190 0.05056 -2.13642 ( 0.82155 6.00000)
5.09654 5.36919 5.01949 -4.35804 0.04237 2.15075 ( 0.82153 6.00000)
1.51317 9.69285 5.56779 -4.40677 -0.05623 -2.13467 ( 0.82156 6.00000)
2.07020 0.34851 2.03869 -4.40047 -0.04820 2.13223 ( 0.82155 6.00000)
7.11856 2.51034 3.98833 -1.96392 0.00912 -0.19676 ( 0.82231 6.00000)
3.63155 7.53102 0.45924 -1.94587 0.02413 0.20241 ( 0.82226 6.00000)
0.04818 7.53102 3.06986 -1.96801 0.00629 -0.19802 ( 0.82230 6.00000)
3.53519 2.51034 6.59895 -1.95263 -0.01534 0.20085 ( 0.82227 6.00000)
0.00000 0.00000 3.52909 8.03647 -0.04255 0.66917 ( -0.29204 12.00000)
3.58337 0.00000 0.00000 8.02912 -0.03643 -0.66167 ( -0.29208 12.00000)
0.00000 5.02068 3.52909 7.94024 0.03662 0.65491 ( -0.28965 12.00000)
3.58337 5.02068 0.00000 7.98584 0.05826 -0.74249 ( -0.29484 12.00000)
0.35256 2.51034 0.08055 2.68378 -0.01623 -0.19651 ( 1.67369 10.00000)
3.23081 7.53102 3.60964 2.70702 0.01576 0.19276 ( 1.67344 10.00000)
6.81418 7.53102 6.97764 2.67316 0.01420 -0.19862 ( 1.67446 10.00000)
3.93593 2.51034 3.44855 2.68716 -0.00080 0.20422 ( 1.67365 10.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): -0.14682 0.00018 0.00039
--------------------------------------------------------------------------------------------------------
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 = -11.83078138
---------------------------------------------------
free energy TOTEN = -11.83078138 eV
energy without entropy = -11.83078138
----------------------------------------- Iteration 2( 2) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.60265E+00 rms(broyden)= 0.60210E+00
rms(prec ) = 0.79442E+00
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.14610658
---------------------------------------------------
free energy TOTEN = -13.14610658 eV
energy without entropy = -13.14610658
----------------------------------------- Iteration 2( 3) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.30186E+00 rms(broyden)= 0.30177E+00
rms(prec ) = 0.37825E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7603
1.7603
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.35123989
-V(xc)+E(xc) XCENC = 0.24877807
PAW double counting = 1.39722674 -1.39783046
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.14334288
---------------------------------------------------
free energy TOTEN = -12.24640842 eV
energy without entropy = -12.24640842
----------------------------------------- Iteration 2( 4) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.10512E+00 rms(broyden)= 0.10501E+00
rms(prec ) = 0.12358E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8911
1.5258 2.2564
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.06616624
-V(xc)+E(xc) XCENC = 0.90082956
PAW double counting = 4.65910936 -4.65694809
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.74585983
---------------------------------------------------
free energy TOTEN = -11.90903525 eV
energy without entropy = -11.90903525
----------------------------------------- Iteration 2( 5) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.28213E-01 rms(broyden)= 0.28141E-01
rms(prec ) = 0.33249E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6565
1.1164 1.7344 2.1187
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.22309360
-V(xc)+E(xc) XCENC = 1.24010468
PAW double counting = 5.76478718 -5.75959503
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.83236064
---------------------------------------------------
free energy TOTEN = -11.81015742 eV
energy without entropy = -11.81015742
----------------------------------------- Iteration 2( 6) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.14263E-01 rms(broyden)= 0.14203E-01
rms(prec ) = 0.16115E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7444
2.6511 1.0837 1.3544 1.8884
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.27092518
-V(xc)+E(xc) XCENC = 1.32425213
PAW double counting = 5.64049333 -5.63499463
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.84557882
---------------------------------------------------
free energy TOTEN = -11.78675316 eV
energy without entropy = -11.78675316
----------------------------------------- Iteration 2( 7) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.62356E-02 rms(broyden)= 0.62058E-02
rms(prec ) = 0.66790E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7249
2.6955 2.4091 1.5060 1.1380 0.8760
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.29924602
-V(xc)+E(xc) XCENC = 1.38332133
PAW double counting = 5.48331971 -5.47764638
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85975676
---------------------------------------------------
free energy TOTEN = -11.77000814 eV
energy without entropy = -11.77000814
----------------------------------------- Iteration 2( 8) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.16935E-02 rms(broyden)= 0.16643E-02
rms(prec ) = 0.19059E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7101
2.9734 2.4193 1.6109 1.4261 1.0547 0.7764
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30474259
-V(xc)+E(xc) XCENC = 1.39249617
PAW double counting = 5.36170487 -5.35612522
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.86098330
---------------------------------------------------
free energy TOTEN = -11.76765007 eV
energy without entropy = -11.76765007
----------------------------------------- Iteration 2( 9) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.51745E-03 rms(broyden)= 0.50079E-03
rms(prec ) = 0.59112E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6284
3.0918 2.4683 1.7616 1.3853 1.1279 0.8362 0.7276
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30733423
-V(xc)+E(xc) XCENC = 1.39717663
PAW double counting = 5.33086709 -5.32531820
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.86173036
---------------------------------------------------
free energy TOTEN = -11.76633907 eV
energy without entropy = -11.76633907
----------------------------------------- Iteration 2( 10) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.47620E-03 rms(broyden)= 0.47187E-03
rms(prec ) = 0.49496E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6280
3.1133 2.2898 2.1430 1.2725 1.2725 1.1260 1.1260 0.6805
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30769972
-V(xc)+E(xc) XCENC = 1.39782951
PAW double counting = 5.32915358 -5.32360818
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.86182297
---------------------------------------------------
free energy TOTEN = -11.76614778 eV
energy without entropy = -11.76614778
----------------------------------------- Iteration 2( 11) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.19171E-03 rms(broyden)= 0.18920E-03
rms(prec ) = 0.22080E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7081
3.5833 2.7447 2.3337 1.6501 1.4548 1.0652 1.0084 0.8734 0.6593
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30767313
-V(xc)+E(xc) XCENC = 1.39792638
PAW double counting = 5.33713024 -5.33158464
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.86192109
---------------------------------------------------
free energy TOTEN = -11.76612224 eV
energy without entropy = -11.76612224
----------------------------------------- Iteration 2( 12) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.66796E-04 rms(broyden)= 0.65385E-04
rms(prec ) = 0.70528E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6105
3.1218 2.5807 2.5807 1.6353 1.3295 1.3295 1.0084 1.0084 0.8515 0.6595
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30754706
-V(xc)+E(xc) XCENC = 1.39794338
PAW double counting = 5.33844742 -5.33290515
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.86208317
---------------------------------------------------
free energy TOTEN = -11.76614459 eV
energy without entropy = -11.76614459
----------------------------------------- Iteration 2( 13) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.46755E-04 rms(broyden)= 0.46180E-04
rms(prec ) = 0.50068E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5995
3.3507 2.7859 2.3991 1.8080 1.4623 1.4623 1.0664 0.9700 0.9700 0.7034
0.6169
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30748679
-V(xc)+E(xc) XCENC = 1.39780211
PAW double counting = 5.33977881 -5.33423478
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.86203788
---------------------------------------------------
free energy TOTEN = -11.76617852 eV
energy without entropy = -11.76617852
----------------------------------------- Iteration 2( 14) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.14399E-04 rms(broyden)= 0.14049E-04
rms(prec ) = 0.14986E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5926
3.5604 2.8079 2.4949 2.0915 1.5208 1.4138 1.0270 1.0270 0.9287 0.9287
0.6960 0.6144
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30749018
-V(xc)+E(xc) XCENC = 1.39782437
PAW double counting = 5.33951394 -5.33397054
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.86205181
---------------------------------------------------
free energy TOTEN = -11.76617423 eV
energy without entropy = -11.76617423
----------------------------------------- Iteration 2( 15) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.10954E-04 rms(broyden)= 0.10838E-04
rms(prec ) = 0.11760E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5793
3.4447 2.9521 2.5756 2.1120 1.6391 1.4478 1.1775 1.1775 1.0034 1.0034
0.8013 0.6606 0.5364
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30748994
-V(xc)+E(xc) XCENC = 1.39782788
PAW double counting = 5.33971047 -5.33416719
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.86205491
---------------------------------------------------
free energy TOTEN = -11.76617369 eV
energy without entropy = -11.76617369
----------------------------------------- Iteration 2( 16) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.53874E-05 rms(broyden)= 0.53441E-05
rms(prec ) = 0.57128E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5491
3.5139 2.9443 2.5720 2.1747 1.8587 1.4252 1.4252 1.0441 1.0441 1.0330
0.8662 0.6762 0.6118 0.4979
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30748898
-V(xc)+E(xc) XCENC = 1.39782107
PAW double counting = 5.33969694 -5.33415395
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.86204965
---------------------------------------------------
free energy TOTEN = -11.76617458 eV
energy without entropy = -11.76617458
----------------------------------------- Iteration 2( 17) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.52249E-05 rms(broyden)= 0.52160E-05
rms(prec ) = 0.56298E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4985
3.5596 2.9305 2.5618 2.1146 2.0969 1.4585 1.4585 1.0641 1.0641 0.9261
0.9261 0.6550 0.6412 0.6412 0.3787
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30749018
-V(xc)+E(xc) XCENC = 1.39782345
PAW double counting = 5.33967580 -5.33413295
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.86204985
---------------------------------------------------
free energy TOTEN = -11.76617374 eV
energy without entropy = -11.76617374
----------------------------------------- Iteration 2( 18) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.23377E-05 rms(broyden)= 0.23333E-05
rms(prec ) = 0.25155E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5013
3.6354 2.9761 2.6368 2.2054 2.2054 1.5422 1.4391 1.0391 1.0391 1.0602
1.0602 0.9113 0.7953 0.6576 0.5353 0.2820
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30749061
-V(xc)+E(xc) XCENC = 1.39782451
PAW double counting = 5.33966143 -5.33411863
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.86205114
---------------------------------------------------
free energy TOTEN = -11.76617443 eV
energy without entropy = -11.76617443
----------------------------------------- Iteration 2( 19) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.32234E-05 rms(broyden)= 0.32218E-05
rms(prec ) = 0.33856E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4918
3.7395 3.0026 2.6371 2.2134 2.2134 1.5853 1.4191 1.4191 1.1318 1.0297
0.9931 0.9931 0.8804 0.7019 0.6409 0.5131 0.2476
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30749044
-V(xc)+E(xc) XCENC = 1.39782482
PAW double counting = 5.33965393 -5.33411117
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.86205081
---------------------------------------------------
free energy TOTEN = -11.76617367 eV
energy without entropy = -11.76617367
----------------------------------------- Iteration 2( 20) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.16809E-05 rms(broyden)= 0.16784E-05
rms(prec ) = 0.16936E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4787
3.8446 3.0195 2.6088 2.3367 2.0667 2.0667 1.5075 1.5075 1.0667 1.0667
0.9604 0.9604 0.7841 0.7841 0.7056 0.6246 0.4717 0.2345
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30749025
-V(xc)+E(xc) XCENC = 1.39782504
PAW double counting = 5.33964285 -5.33410011
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.86205099
---------------------------------------------------
free energy TOTEN = -11.76617346 eV
energy without entropy = -11.76617346
----------------------------------------- Iteration 2( 21) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.22665E-05 rms(broyden)= 0.22658E-05
rms(prec ) = 0.23182E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4434
3.8540 3.0288 2.6491 2.4153 2.0658 2.0658 1.5051 1.5051 1.0603 1.0603
0.9900 0.9900 0.8114 0.8114 0.7758 0.6563 0.5511 0.4007 0.2274
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30749028
-V(xc)+E(xc) XCENC = 1.39782513
PAW double counting = 5.33962863 -5.33408591
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.86205086
---------------------------------------------------
free energy TOTEN = -11.76617329 eV
energy without entropy = -11.76617329
----------------------------------------- Iteration 2( 22) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.19800E-05 rms(broyden)= 0.19796E-05
rms(prec ) = 0.19950E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4245
3.8694 3.0309 2.7583 2.3889 2.0786 2.0786 1.5078 1.5078 1.1711 1.1711
1.0674 1.0674 0.8153 0.8153 0.8214 0.7006 0.6410 0.5059 0.2796 0.2133
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30749022
-V(xc)+E(xc) XCENC = 1.39782510
PAW double counting = 5.33962569 -5.33408297
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.86205087
---------------------------------------------------
free energy TOTEN = -11.76617327 eV
energy without entropy = -11.76617327
----------------------------------------- Iteration 2( 23) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.21322E-05 rms(broyden)= 0.21319E-05
rms(prec ) = 0.21575E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3901
3.8913 3.0427 2.7731 2.4384 2.0374 2.0374 1.5471 1.5471 1.1874 1.1874
1.0797 1.0797 0.8010 0.8010 0.8135 0.7694 0.6690 0.5879 0.4606 0.1936
0.2470
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30749033
-V(xc)+E(xc) XCENC = 1.39782519
PAW double counting = 5.33962219 -5.33407948
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.86205081
---------------------------------------------------
free energy TOTEN = -11.76617324 eV
energy without entropy = -11.76617324
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 2 : 0.004 24.568 0.011
dielectric tensor component 2 : 0.002 9.752 0.004
--------------------------------------------------------------------------------------------------------
PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (e Angst)
-----------------------------------------------------------------------------
0.01257 -0.11445 -0.02222 ( -0.00162 -0.00073 -0.00026)
-0.11443 0.01539 -0.03335 ( -0.00073 0.00039 0.00027)
-0.02224 -0.03334 -0.00490 ( -0.00026 0.00027 0.00150)
PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (C/m^2)
-----------------------------------------------------------------------------
0.00040 -0.00361 -0.00070
-0.00361 0.00049 -0.00105
-0.00070 -0.00105 -0.00015
POSITION DIRECTION 2 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.45317 5.36919 5.56779 0.07278 -2.15723 -0.02028 ( 0.82166 6.00000)
2.07020 4.67217 2.03869 0.07345 -2.14254 0.00238 ( 0.82153 6.00000)
5.65357 0.34851 1.49040 -0.06757 -2.14281 0.01309 ( 0.82156 6.00000)
5.09654 9.69285 5.01949 -0.07439 -2.14340 0.00077 ( 0.82155 6.00000)
5.65357 4.67217 1.49040 0.07452 -2.13601 -0.00195 ( 0.82155 6.00000)
5.09654 5.36919 5.01949 0.07096 -2.13839 0.01013 ( 0.82153 6.00000)
1.51317 9.69285 5.56779 -0.07354 -2.14384 0.00432 ( 0.82156 6.00000)
2.07020 0.34851 2.03869 -0.07385 -2.14432 0.00146 ( 0.82155 6.00000)
7.11856 2.51034 3.98833 0.00399 -6.44070 -0.00461 ( 0.82231 6.00000)
3.63155 7.53102 0.45924 -0.01761 -6.46695 -0.02169 ( 0.82226 6.00000)
0.04818 7.53102 3.06986 -0.00660 -6.45515 -0.02492 ( 0.82230 6.00000)
3.53519 2.51034 6.59895 -0.00174 -6.47100 -0.00457 ( 0.82227 6.00000)
0.00000 0.00000 3.52909 -0.06176 8.04191 0.82769 ( -0.29204 12.00000)
3.58337 0.00000 0.00000 -0.06358 8.06993 -0.83077 ( -0.29208 12.00000)
0.00000 5.02068 3.52909 0.07501 8.04557 -0.81747 ( -0.28965 12.00000)
3.58337 5.02068 0.00000 0.07817 8.06609 0.84001 ( -0.29484 12.00000)
0.35256 2.51034 0.08055 0.00108 2.70430 -0.00122 ( 1.67369 10.00000)
3.23081 7.53102 3.60964 -0.00575 2.69727 0.01385 ( 1.67344 10.00000)
6.81418 7.53102 6.97764 -0.00216 2.71058 0.01434 ( 1.67446 10.00000)
3.93593 2.51034 3.44855 -0.00108 2.69681 -0.00011 ( 1.67365 10.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): 0.00033 0.05014 0.00048
--------------------------------------------------------------------------------------------------------
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 = -11.41415369
---------------------------------------------------
free energy TOTEN = -11.41415369 eV
energy without entropy = -11.41415369
----------------------------------------- Iteration 3( 2) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.60478E+00 rms(broyden)= 0.60447E+00
rms(prec ) = 0.81581E+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 = -12.97192853
---------------------------------------------------
free energy TOTEN = -12.97192853 eV
energy without entropy = -12.97192853
----------------------------------------- Iteration 3( 3) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.29993E+00 rms(broyden)= 0.29990E+00
rms(prec ) = 0.37920E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6719
1.6719
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.36585093
-V(xc)+E(xc) XCENC = 0.24873569
PAW double counting = 1.44271918 -1.44386368
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.87204137
---------------------------------------------------
free energy TOTEN = -11.99030110 eV
energy without entropy = -11.99030110
----------------------------------------- Iteration 3( 4) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.11194E+00 rms(broyden)= 0.11189E+00
rms(prec ) = 0.13182E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7213
1.3570 2.0857
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.03379953
-V(xc)+E(xc) XCENC = 0.84459808
PAW double counting = 4.77830625 -4.77672104
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.47628755
---------------------------------------------------
free energy TOTEN = -11.66390380 eV
energy without entropy = -11.66390380
----------------------------------------- Iteration 3( 5) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.39992E-01 rms(broyden)= 0.39968E-01
rms(prec ) = 0.47218E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6280
1.2201 1.5608 2.1031
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.21362261
-V(xc)+E(xc) XCENC = 1.16439815
PAW double counting = 6.04375545 -6.03939344
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.52262315
---------------------------------------------------
free energy TOTEN = -11.56748560 eV
energy without entropy = -11.56748560
----------------------------------------- Iteration 3( 6) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.16991E-01 rms(broyden)= 0.16967E-01
rms(prec ) = 0.18946E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7059
1.1777 1.1777 2.2340 2.2340
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.28392417
-V(xc)+E(xc) XCENC = 1.30023110
PAW double counting = 5.95146437 -5.94623509
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.54981165
---------------------------------------------------
free energy TOTEN = -11.52827544 eV
energy without entropy = -11.52827544
----------------------------------------- Iteration 3( 7) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.68686E-02 rms(broyden)= 0.68532E-02
rms(prec ) = 0.75109E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6998
2.6145 2.4154 1.4597 1.1198 0.8894
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30740217
-V(xc)+E(xc) XCENC = 1.35462748
PAW double counting = 5.64950721 -5.64407177
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.56597435
---------------------------------------------------
free energy TOTEN = -11.51331360 eV
energy without entropy = -11.51331360
----------------------------------------- Iteration 3( 8) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.15479E-02 rms(broyden)= 0.15335E-02
rms(prec ) = 0.17752E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6770
2.9915 2.2932 1.6313 1.2340 1.1101 0.8017
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31851651
-V(xc)+E(xc) XCENC = 1.37248730
PAW double counting = 5.48465495 -5.47926005
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.56747405
---------------------------------------------------
free energy TOTEN = -11.50810836 eV
energy without entropy = -11.50810836
----------------------------------------- Iteration 3( 9) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.58041E-03 rms(broyden)= 0.57319E-03
rms(prec ) = 0.65131E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6223
3.0639 2.3060 1.8157 1.2835 1.2075 0.9410 0.7385
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32188222
-V(xc)+E(xc) XCENC = 1.37811184
PAW double counting = 5.45408484 -5.44870051
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.56804710
---------------------------------------------------
free energy TOTEN = -11.50643315 eV
energy without entropy = -11.50643315
----------------------------------------- Iteration 3( 10) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.41915E-03 rms(broyden)= 0.41694E-03
rms(prec ) = 0.44489E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6282
3.0736 2.2853 2.2853 1.4516 1.2565 1.0535 0.9458 0.6740
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32206010
-V(xc)+E(xc) XCENC = 1.37853808
PAW double counting = 5.45066081 -5.44528309
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.56819320
---------------------------------------------------
free energy TOTEN = -11.50633750 eV
energy without entropy = -11.50633750
----------------------------------------- Iteration 3( 11) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.19120E-03 rms(broyden)= 0.19007E-03
rms(prec ) = 0.20868E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6716
3.3446 2.6738 2.3861 1.6674 1.3949 1.0494 1.0494 0.8446 0.6341
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32191882
-V(xc)+E(xc) XCENC = 1.37853258
PAW double counting = 5.45921377 -5.45383663
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.56835366
---------------------------------------------------
free energy TOTEN = -11.50636276 eV
energy without entropy = -11.50636276
----------------------------------------- Iteration 3( 12) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.60714E-04 rms(broyden)= 0.59890E-04
rms(prec ) = 0.64632E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6031
3.1933 2.6620 2.5144 1.6716 1.3713 1.1752 0.9859 0.9859 0.8373 0.6342
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32184349
-V(xc)+E(xc) XCENC = 1.37855821
PAW double counting = 5.45869006 -5.45331647
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.56846343
---------------------------------------------------
free energy TOTEN = -11.50637511 eV
energy without entropy = -11.50637511
----------------------------------------- Iteration 3( 13) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.36876E-04 rms(broyden)= 0.36521E-04
rms(prec ) = 0.38707E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5980
3.4052 2.7677 2.4264 1.8626 1.5206 1.2918 1.0770 1.0302 0.8655 0.7177
0.6129
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32180008
-V(xc)+E(xc) XCENC = 1.37848277
PAW double counting = 5.46020389 -5.45482964
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.56845760
---------------------------------------------------
free energy TOTEN = -11.50640066 eV
energy without entropy = -11.50640066
----------------------------------------- Iteration 3( 14) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.12590E-04 rms(broyden)= 0.12373E-04
rms(prec ) = 0.13232E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6343
3.8350 2.8701 2.3985 2.2741 1.5786 1.2266 1.2266 1.0343 1.0343 0.8770
0.6757 0.5813
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32179798
-V(xc)+E(xc) XCENC = 1.37849113
PAW double counting = 5.46012341 -5.45474959
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.56846239
---------------------------------------------------
free energy TOTEN = -11.50639542 eV
energy without entropy = -11.50639542
----------------------------------------- Iteration 3( 15) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.92510E-05 rms(broyden)= 0.91920E-05
rms(prec ) = 0.99998E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5842
3.4268 2.9363 2.5326 2.2903 1.7301 1.3969 1.2364 1.0331 1.0331 0.9387
0.8449 0.6499 0.5452
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32179645
-V(xc)+E(xc) XCENC = 1.37849363
PAW double counting = 5.46037506 -5.45500159
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.56846859
---------------------------------------------------
free energy TOTEN = -11.50639794 eV
energy without entropy = -11.50639794
----------------------------------------- Iteration 3( 16) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.38926E-05 rms(broyden)= 0.38682E-05
rms(prec ) = 0.42808E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5610
3.4578 2.9774 2.6097 2.2843 1.8704 1.5260 1.2833 1.1205 1.0124 1.0124
0.8605 0.6686 0.6307 0.5396
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32179466
-V(xc)+E(xc) XCENC = 1.37848117
PAW double counting = 5.46028893 -5.45491559
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.56845743
---------------------------------------------------
free energy TOTEN = -11.50639757 eV
energy without entropy = -11.50639757
----------------------------------------- Iteration 3( 17) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.49403E-05 rms(broyden)= 0.49369E-05
rms(prec ) = 0.51512E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5154
3.6263 2.9847 2.6259 2.2315 2.0732 1.6002 1.3236 1.1367 0.9955 0.9955
0.8704 0.7004 0.6582 0.5677 0.3407
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32179405
-V(xc)+E(xc) XCENC = 1.37848206
PAW double counting = 5.46031113 -5.45493785
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.56846017
---------------------------------------------------
free energy TOTEN = -11.50639889 eV
energy without entropy = -11.50639889
----------------------------------------- Iteration 3( 18) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.12372E-05 rms(broyden)= 0.12321E-05
rms(prec ) = 0.13681E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5304
3.9179 3.0490 2.6878 2.2139 2.2139 1.6536 1.3369 1.2479 1.0547 1.0547
0.9689 0.8543 0.7805 0.6464 0.5429 0.2622
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32179400
-V(xc)+E(xc) XCENC = 1.37848299
PAW double counting = 5.46031638 -5.45494314
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.56846057
---------------------------------------------------
free energy TOTEN = -11.50639834 eV
energy without entropy = -11.50639834
----------------------------------------- Iteration 3( 19) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.33474E-05 rms(broyden)= 0.33466E-05
rms(prec ) = 0.34385E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5034
3.7304 3.0136 2.5034 2.5034 2.3091 1.6564 1.4102 1.4102 1.0951 1.0951
0.9127 0.9127 0.8685 0.7238 0.6408 0.5387 0.2331
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32179386
-V(xc)+E(xc) XCENC = 1.37848345
PAW double counting = 5.46032032 -5.45494710
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.56846057
---------------------------------------------------
free energy TOTEN = -11.50639776 eV
energy without entropy = -11.50639776
----------------------------------------- Iteration 3( 20) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.73384E-06 rms(broyden)= 0.73207E-06
rms(prec ) = 0.76350E-06
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4848
3.6564 3.0750 2.7433 2.3256 2.1090 2.1090 1.6942 1.3801 1.1067 1.1067
0.9838 0.9838 0.8625 0.7263 0.6453 0.5505 0.4421 0.2267
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32179381
-V(xc)+E(xc) XCENC = 1.37848307
PAW double counting = 5.46029914 -5.45492591
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.56846167
---------------------------------------------------
free energy TOTEN = -11.50639918 eV
energy without entropy = -11.50639918
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 3 : -0.039 0.011 24.035
dielectric tensor component 3 : -0.014 0.004 9.563
--------------------------------------------------------------------------------------------------------
PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (e Angst)
-----------------------------------------------------------------------------
0.19481 0.04672 -0.12571 ( 0.02210 -0.00040 0.03013)
0.04671 0.15871 -0.02569 ( -0.00040 0.00273 0.00234)
-0.12571 -0.02571 -0.16088 ( 0.03013 0.00234 0.03858)
PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (C/m^2)
-----------------------------------------------------------------------------
0.00614 0.00147 -0.00397
0.00147 0.00501 -0.00081
-0.00397 -0.00081 -0.00507
POSITION DIRECTION 3 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.45317 5.36919 5.56779 -1.95968 -0.01787 -4.13459 ( 0.82166 6.00000)
2.07020 4.67217 2.03869 2.04274 -0.04577 -4.11062 ( 0.82153 6.00000)
5.65357 0.34851 1.49040 -2.06193 -0.05511 -4.15059 ( 0.82156 6.00000)
5.09654 9.69285 5.01949 2.06370 0.04944 -4.15419 ( 0.82155 6.00000)
5.65357 4.67217 1.49040 -2.06279 0.04784 -4.15137 ( 0.82155 6.00000)
5.09654 5.36919 5.01949 2.06266 -0.03342 -4.17450 ( 0.82153 6.00000)
1.51317 9.69285 5.56779 -2.07126 -0.06038 -4.15195 ( 0.82156 6.00000)
2.07020 0.34851 2.03869 2.06355 0.05056 -4.15300 ( 0.82155 6.00000)
7.11856 2.51034 3.98833 0.02834 -0.00482 -2.21182 ( 0.82231 6.00000)
3.63155 7.53102 0.45924 -0.01429 0.02283 -2.20117 ( 0.82226 6.00000)
0.04818 7.53102 3.06986 0.02376 0.01017 -2.21479 ( 0.82230 6.00000)
3.53519 2.51034 6.59895 -0.02455 -0.01477 -2.19915 ( 0.82227 6.00000)
0.00000 0.00000 3.52909 -0.84593 -1.11681 7.79344 ( -0.29204 12.00000)
3.58337 0.00000 0.00000 0.84733 1.11881 7.79849 ( -0.29208 12.00000)
0.00000 5.02068 3.52909 -0.87604 1.13212 7.84090 ( -0.28965 12.00000)
3.58337 5.02068 0.00000 0.78224 -1.09398 7.69487 ( -0.29484 12.00000)
0.35256 2.51034 0.08055 -0.22701 -0.02424 2.73216 ( 1.67369 10.00000)
3.23081 7.53102 3.60964 0.24574 0.01502 2.72502 ( 1.67344 10.00000)
6.81418 7.53102 6.97764 -0.24743 0.02272 2.72977 ( 1.67446 10.00000)
3.93593 2.51034 3.44855 0.23130 -0.00227 2.73315 ( 1.67365 10.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): 0.00046 0.00007 0.04005
--------------------------------------------------------------------------------------------------------
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)
------------------------------------------------------
9.954612 0.001556 -0.013728
0.001563 9.752310 0.003915
-0.013653 0.003937 9.562558
------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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)
------------------------------------------------------
9.954612 0.001556 -0.013728
0.001563 9.752310 0.003915
-0.013653 0.003937 9.562558
------------------------------------------------------
PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (e Angst)
XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------
x 0.03135 0.13216 -0.07317 0.05663 0.00058 -0.10764
y 0.01257 0.01539 -0.00490 -0.11443 -0.03334 -0.02222
z 0.19481 0.15871 -0.16088 0.04671 -0.02571 -0.12571
PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (C/m^2)
XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------
x 0.00099 0.00417 -0.00231 0.00179 0.00002 -0.00340
y 0.00040 0.00049 -0.00015 -0.00361 -0.00105 -0.00070
z 0.00614 0.00501 -0.00507 0.00147 -0.00081 -0.00397
BORN EFFECTIVE CHARGES (including local field effects) (in |e|, cummulative output)
---------------------------------------------------------------------------------
ion 1
1 -4.30434 0.01934 -2.10840
2 0.07276 -2.15973 -0.02031
3 -1.95970 -0.01788 -4.13659
ion 2
1 -4.38847 0.04227 2.16812
2 0.07344 -2.14505 0.00236
3 2.04272 -0.04577 -4.11262
ion 3
1 -4.39080 -0.05357 -2.12881
2 -0.06759 -2.14531 0.01307
3 -2.06195 -0.05511 -4.15259
ion 4
1 -4.38904 -0.04943 2.12727
2 -0.07440 -2.14590 0.00075
3 2.06367 0.04943 -4.15619
ion 5
1 -4.38456 0.05056 -2.13644
2 0.07451 -2.13852 -0.00197
3 -2.06281 0.04784 -4.15338
ion 6
1 -4.35070 0.04236 2.15073
2 0.07094 -2.14090 0.01011
3 2.06264 -0.03343 -4.17650
ion 7
1 -4.39942 -0.05624 -2.13469
2 -0.07356 -2.14634 0.00430
3 -2.07128 -0.06038 -4.15395
ion 8
1 -4.39313 -0.04821 2.13221
2 -0.07387 -2.14683 0.00144
3 2.06353 0.05056 -4.15500
ion 9
1 -1.95658 0.00911 -0.19678
2 0.00398 -6.44320 -0.00463
3 0.02832 -0.00483 -2.21383
ion 10
1 -1.93853 0.02412 0.20239
2 -0.01763 -6.46946 -0.02172
3 -0.01431 0.02283 -2.20318
ion 11
1 -1.96067 0.00628 -0.19804
2 -0.00662 -6.45765 -0.02494
3 0.02374 0.01017 -2.21680
ion 12
1 -1.94529 -0.01535 0.20083
2 -0.00176 -6.47350 -0.00459
3 -0.02458 -0.01477 -2.20115
ion 13
1 8.04382 -0.04256 0.66916
2 -0.06178 8.03940 0.82767
3 -0.84595 -1.11681 7.79143
ion 14
1 8.03646 -0.03643 -0.66169
2 -0.06360 8.06743 -0.83079
3 0.84731 1.11881 7.79648
ion 15
1 7.94758 0.03661 0.65489
2 0.07499 8.04306 -0.81749
3 -0.87606 1.13212 7.83890
ion 16
1 7.99318 0.05825 -0.74251
2 0.07815 8.06359 0.83998
3 0.78222 -1.09398 7.69286
ion 17
1 2.69112 -0.01624 -0.19653
2 0.00106 2.70179 -0.00124
3 -0.22703 -0.02424 2.73016
ion 18
1 2.71437 0.01575 0.19274
2 -0.00576 2.69476 0.01382
3 0.24572 0.01502 2.72302
ion 19
1 2.68050 0.01419 -0.19864
2 -0.00217 2.70807 0.01432
3 -0.24746 0.02272 2.72777
ion 20
1 2.69450 -0.00081 0.20420
2 -0.00109 2.69430 -0.00013
3 0.23128 -0.00228 2.73114
--------------------------------------------------------------------------------------------------------
volume of typ 1: 10.5 %
volume of typ 2: 10.1 %
volume of typ 3: 25.6 %
total charge
# of ion s p d tot
------------------------------------------
1 1.154 2.111 0.011 3.276
2 1.154 2.111 0.011 3.275
3 1.154 2.111 0.011 3.275
4 1.154 2.111 0.011 3.275
5 1.154 2.110 0.011 3.275
6 1.154 2.111 0.011 3.275
7 1.154 2.111 0.011 3.275
8 1.154 2.111 0.011 3.275
9 1.155 2.115 0.011 3.281
10 1.155 2.115 0.011 3.281
11 1.155 2.116 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 9.525
15 2.096 5.993 1.448 9.537
16 2.093 5.987 1.433 9.513
17 2.018 5.843 0.480 8.341
18 2.018 5.842 0.476 8.336
19 2.019 5.844 0.484 8.347
20 2.018 5.842 0.479 8.339
--------------------------------------------------
tot 30.30 72.68 7.81 110.79
total amount of memory used by VASP MPI-rank0 92631. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 56188. kBytes
fftplans : 307. kBytes
grid : 1566. kBytes
one-center: 311. kBytes
wavefun : 4259. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 542.036
User time (sec): 537.090
System time (sec): 4.947
Elapsed time (sec): 555.687
Maximum memory used (kb): 198912.
Average memory used (kb): N/A
Minor page faults: 34940
Major page faults: 69
Voluntary context switches: 191941