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 23:49:28
running on 64 total cores
distrk: each k-point on 64 cores, 1 groups
distr: one band on NCORE= 1 cores, 64 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 258.689
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-06
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
LEPSILON = .TRUE.
NELM = 60
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 0
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.02 1.45 1.98
NPAR = 64
POTCAR: PAW_PBE S 06Sep2000
POTCAR: PAW_PBE Zr_sv 04Jan2005
POTCAR: PAW_PBE Ba_sv 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| For optimal performance we recommend to set |
| NCORE = 2 up to number-of-cores-per-socket |
| NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
| This setting can greatly improve the performance of VASP for DFT. |
| The default, NCORE=1 might be grossly inefficient on modern |
| multi-core architectures or massively parallel machines. Do your |
| own testing! More info at https://www.vasp.at/wiki/index.php/NCORE |
| Unfortunately you need to use the default for GW and RPA |
| calculations (for HF NCORE is supported but not extensively tested |
| yet). |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE S 06Sep2000
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Zr_sv 04Jan2005
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE Ba_sv 06Sep2000
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE S 06Sep2000 :
energy of atom 1 EATOM= -276.8230
kinetic energy error for atom= 0.0263 (will be added to EATOM!!)
PAW_PBE Zr_sv 04Jan2005 :
energy of atom 2 EATOM=-1284.2219
kinetic energy error for atom= 0.0628 (will be added to EATOM!!)
PAW_PBE Ba_sv 06Sep2000 :
energy of atom 3 EATOM= -700.8560
kinetic energy error for atom= 0.0063 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.211 0.535 0.789- 15 2.56 16 2.57 19 3.18 18 3.38 17 3.46
2 0.289 0.465 0.289- 16 2.56 15 2.57 20 3.18 17 3.38 18 3.46
3 0.789 0.035 0.211- 13 2.52 14 2.57 17 3.18 20 3.38 19 3.46
4 0.711 0.965 0.711- 14 2.56 13 2.61 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- 14 2.57 13 2.61 19 3.18 18 3.38 17 3.46
8 0.289 0.035 0.289- 13 2.54 14 2.56 20 3.18 17 3.38 18 3.46
9 0.993 0.250 0.565- 15 2.55 13 2.56 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 2.54 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 0.491- 3 2.52 8 2.54 11 2.54 9 2.56 4 2.61 7 2.61 20 4.09 18 4.09
14 0.500 0.000 0.000- 10 2.55 12 2.55 4 2.56 8 2.56 7 2.57 3 2.57 17 4.09 19 4.09
15 0.000 0.500 0.500- 9 2.55 11 2.55 1 2.56 5 2.56 2 2.57 6 2.57 18 4.09 20 4.09
16 0.500 0.500 0.000- 10 2.55 12 2.55 2 2.56 6 2.56 5 2.57 1 2.57 17 4.09 19 4.09
17 0.049 0.250 0.011- 9 3.18 5 3.18 3 3.18 12 3.23 2 3.38 8 3.38 7 3.46 1 3.46
14 4.09 16 4.09
18 0.451 0.750 0.511- 10 3.18 6 3.18 4 3.18 11 3.23 1 3.38 7 3.38 2 3.46 8 3.46
15 4.09 13 4.09
19 0.951 0.750 0.989- 11 3.18 7 3.18 1 3.18 10 3.23 6 3.38 4 3.38 3 3.46 5 3.46
14 4.09 16 4.09
20 0.549 0.250 0.489- 12 3.18 8 3.18 2 3.18 9 3.23 5 3.38 3 3.38 6 3.46 4 3.46
13 4.09 15 4.09
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.0581858600
B/A-ratio = 1.0153800314
C/A-ratio = 1.4226542824
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, 7.0581858600)
A2 = ( 7.1667409800, 0.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 10.0413583400, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 507.9340
direct lattice vectors reciprocal lattice vectors
7.166740980 0.000000000 0.000000000 0.139533437 0.000000000 0.000000000
0.000000000 10.041358340 0.000000000 0.000000000 0.099588120 0.000000000
0.000000000 0.000000000 7.058185860 0.000000000 0.000000000 0.141679465
length of vectors
7.166740980 10.041358340 7.058185860 0.139533437 0.099588120 0.141679465
position of ions in fractional coordinates (direct lattice)
0.211137500 0.534707350 0.788841000
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 0.491499000
0.500000000 0.000000000 0.000000000
0.000000000 0.500000000 0.500000000
0.500000000 0.500000000 0.000000000
0.049194470 0.250000000 0.011411640
0.450805530 0.750000000 0.511411640
0.950805530 0.750000000 0.988588360
0.549194470 0.250000000 0.488588360
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 4 3 4
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.034883359 0.000000000 0.000000000 0.250000000 0.000000000 0.000000000
0.000000000 0.033196040 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.035419866 0.000000000 0.000000000 0.250000000
Length of vectors
0.034883359 0.033196040 0.035419866
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 26 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.250000 0.000000 0.000000 2.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.333333 0.000000 2.000000
0.250000 0.333333 0.000000 2.000000
0.250000 -0.333333 0.000000 2.000000
0.500000 0.333333 0.000000 2.000000
0.000000 0.000000 0.250000 2.000000
0.250000 0.000000 0.250000 2.000000
-0.250000 0.000000 0.250000 2.000000
0.500000 0.000000 0.250000 2.000000
0.000000 0.333333 0.250000 2.000000
0.000000 -0.333333 0.250000 2.000000
0.250000 0.333333 0.250000 2.000000
-0.250000 -0.333333 0.250000 2.000000
0.250000 -0.333333 -0.250000 2.000000
-0.250000 0.333333 -0.250000 2.000000
0.500000 0.333333 0.250000 2.000000
0.500000 -0.333333 0.250000 2.000000
0.000000 0.000000 0.500000 1.000000
0.250000 0.000000 0.500000 2.000000
0.500000 0.000000 0.500000 1.000000
0.000000 0.333333 0.500000 2.000000
0.250000 0.333333 0.500000 2.000000
0.250000 -0.333333 0.500000 2.000000
0.500000 0.333333 0.500000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.034883 0.000000 0.000000 2.000000
0.069767 0.000000 0.000000 1.000000
0.000000 0.033196 0.000000 2.000000
0.034883 0.033196 0.000000 2.000000
0.034883 -0.033196 0.000000 2.000000
0.069767 0.033196 0.000000 2.000000
0.000000 0.000000 0.035420 2.000000
0.034883 0.000000 0.035420 2.000000
-0.034883 0.000000 0.035420 2.000000
0.069767 0.000000 0.035420 2.000000
0.000000 0.033196 0.035420 2.000000
0.000000 -0.033196 0.035420 2.000000
0.034883 0.033196 0.035420 2.000000
-0.034883 -0.033196 0.035420 2.000000
0.034883 -0.033196 -0.035420 2.000000
-0.034883 0.033196 -0.035420 2.000000
0.069767 0.033196 0.035420 2.000000
0.069767 -0.033196 0.035420 2.000000
0.000000 0.000000 0.070840 1.000000
0.034883 0.000000 0.070840 2.000000
0.069767 0.000000 0.070840 1.000000
0.000000 0.033196 0.070840 2.000000
0.034883 0.033196 0.070840 2.000000
0.034883 -0.033196 0.070840 2.000000
0.069767 0.033196 0.070840 2.000000
Subroutine IBZKPT_HF returns following result:
==============================================
Found 48 k-points in 1st BZ
the following 48 k-points will be used (e.g. in the exchange kernel)
Following reciprocal coordinates: # in IRBZ
0.000000 0.000000 0.000000 0.02083333 1 t-inv F
0.250000 0.000000 0.000000 0.02083333 2 t-inv F
0.500000 0.000000 0.000000 0.02083333 3 t-inv F
0.000000 0.333333 0.000000 0.02083333 4 t-inv F
0.250000 0.333333 0.000000 0.02083333 5 t-inv F
0.250000 -0.333333 0.000000 0.02083333 6 t-inv F
0.500000 0.333333 0.000000 0.02083333 7 t-inv F
0.000000 0.000000 0.250000 0.02083333 8 t-inv F
0.250000 0.000000 0.250000 0.02083333 9 t-inv F
-0.250000 0.000000 0.250000 0.02083333 10 t-inv F
0.500000 0.000000 0.250000 0.02083333 11 t-inv F
0.000000 0.333333 0.250000 0.02083333 12 t-inv F
0.000000 -0.333333 0.250000 0.02083333 13 t-inv F
0.250000 0.333333 0.250000 0.02083333 14 t-inv F
-0.250000 -0.333333 0.250000 0.02083333 15 t-inv F
0.250000 -0.333333 -0.250000 0.02083333 16 t-inv F
-0.250000 0.333333 -0.250000 0.02083333 17 t-inv F
0.500000 0.333333 0.250000 0.02083333 18 t-inv F
0.500000 -0.333333 0.250000 0.02083333 19 t-inv F
0.000000 0.000000 0.500000 0.02083333 20 t-inv F
0.250000 0.000000 0.500000 0.02083333 21 t-inv F
0.500000 0.000000 0.500000 0.02083333 22 t-inv F
0.000000 0.333333 0.500000 0.02083333 23 t-inv F
0.250000 0.333333 0.500000 0.02083333 24 t-inv F
0.250000 -0.333333 0.500000 0.02083333 25 t-inv F
0.500000 0.333333 0.500000 0.02083333 26 t-inv F
-0.250000 0.000000 0.000000 0.02083333 2 t-inv T
0.000000 -0.333333 0.000000 0.02083333 4 t-inv T
-0.250000 -0.333333 0.000000 0.02083333 5 t-inv T
-0.250000 0.333333 0.000000 0.02083333 6 t-inv T
-0.500000 -0.333333 0.000000 0.02083333 7 t-inv T
0.000000 0.000000 -0.250000 0.02083333 8 t-inv T
-0.250000 0.000000 -0.250000 0.02083333 9 t-inv T
0.250000 0.000000 -0.250000 0.02083333 10 t-inv T
-0.500000 0.000000 -0.250000 0.02083333 11 t-inv T
0.000000 -0.333333 -0.250000 0.02083333 12 t-inv T
0.000000 0.333333 -0.250000 0.02083333 13 t-inv T
-0.250000 -0.333333 -0.250000 0.02083333 14 t-inv T
0.250000 0.333333 -0.250000 0.02083333 15 t-inv T
-0.250000 0.333333 0.250000 0.02083333 16 t-inv T
0.250000 -0.333333 0.250000 0.02083333 17 t-inv T
-0.500000 -0.333333 -0.250000 0.02083333 18 t-inv T
-0.500000 0.333333 -0.250000 0.02083333 19 t-inv T
-0.250000 0.000000 -0.500000 0.02083333 21 t-inv T
0.000000 -0.333333 -0.500000 0.02083333 23 t-inv T
-0.250000 -0.333333 -0.500000 0.02083333 24 t-inv T
-0.250000 0.333333 -0.500000 0.02083333 25 t-inv T
-0.500000 -0.333333 -0.500000 0.02083333 26 t-inv T
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 26 k-points in BZ NKDIM = 26 number of bands NBANDS= 128
number of dos NEDOS = 301 number of ions NIONS = 20
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 31360
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 4064
dimension x,y,z NGX = 28 NGY = 40 NGZ = 28
dimension x,y,z NGXF= 56 NGYF= 80 NGZF= 56
support grid NGXF= 56 NGYF= 80 NGZF= 56
ions per type = 12 4 4
NGX,Y,Z is equivalent to a cutoff of 6.50, 6.62, 6.60 a.u.
NGXF,Y,Z is equivalent to a cutoff of 12.99, 13.24, 13.19 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 258.7 eV 19.01 Ry 4.36 a.u. 9.40 13.17 9.26*2*pi/ulx,y,z
ENINI = 258.7 initial cutoff
ENAUG = 461.3 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-05 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.117E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 32.07 91.22137.33
Ionic Valenz
ZVAL = 6.00 12.00 10.00
Atomic Wigner-Seitz radii
RWIGS = 1.02 1.45 1.98
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 160.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 0; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.20E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 25.40 171.39
Fermi-wavevector in a.u.,A,eV,Ry = 1.113899 2.104964 16.881708 1.240771
Thomas-Fermi vector in A = 2.250488
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= T determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 48
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Gauss-broadening in eV SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 258.69
volume of cell : 507.93
direct lattice vectors reciprocal lattice vectors
7.166740980 0.000000000 0.000000000 0.139533437 0.000000000 0.000000000
0.000000000 10.041358340 0.000000000 0.000000000 0.099588120 0.000000000
0.000000000 0.000000000 7.058185860 0.000000000 0.000000000 0.141679465
length of vectors
7.166740980 10.041358340 7.058185860 0.139533437 0.099588120 0.141679465
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.021
0.03488336 0.00000000 0.00000000 0.042
0.06976672 0.00000000 0.00000000 0.021
0.00000000 0.03319604 0.00000000 0.042
0.03488336 0.03319604 0.00000000 0.042
0.03488336 -0.03319604 0.00000000 0.042
0.06976672 0.03319604 0.00000000 0.042
0.00000000 0.00000000 0.03541987 0.042
0.03488336 0.00000000 0.03541987 0.042
-0.03488336 0.00000000 0.03541987 0.042
0.06976672 0.00000000 0.03541987 0.042
0.00000000 0.03319604 0.03541987 0.042
0.00000000 -0.03319604 0.03541987 0.042
0.03488336 0.03319604 0.03541987 0.042
-0.03488336 -0.03319604 0.03541987 0.042
0.03488336 -0.03319604 -0.03541987 0.042
-0.03488336 0.03319604 -0.03541987 0.042
0.06976672 0.03319604 0.03541987 0.042
0.06976672 -0.03319604 0.03541987 0.042
0.00000000 0.00000000 0.07083973 0.021
0.03488336 0.00000000 0.07083973 0.042
0.06976672 0.00000000 0.07083973 0.021
0.00000000 0.03319604 0.07083973 0.042
0.03488336 0.03319604 0.07083973 0.042
0.03488336 -0.03319604 0.07083973 0.042
0.06976672 0.03319604 0.07083973 0.042
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.021
0.25000000 0.00000000 0.00000000 0.042
0.50000000 0.00000000 0.00000000 0.021
0.00000000 0.33333333 0.00000000 0.042
0.25000000 0.33333333 0.00000000 0.042
0.25000000 -0.33333333 0.00000000 0.042
0.50000000 0.33333333 0.00000000 0.042
0.00000000 0.00000000 0.25000000 0.042
0.25000000 0.00000000 0.25000000 0.042
-0.25000000 0.00000000 0.25000000 0.042
0.50000000 0.00000000 0.25000000 0.042
0.00000000 0.33333333 0.25000000 0.042
0.00000000 -0.33333333 0.25000000 0.042
0.25000000 0.33333333 0.25000000 0.042
-0.25000000 -0.33333333 0.25000000 0.042
0.25000000 -0.33333333 -0.25000000 0.042
-0.25000000 0.33333333 -0.25000000 0.042
0.50000000 0.33333333 0.25000000 0.042
0.50000000 -0.33333333 0.25000000 0.042
0.00000000 0.00000000 0.50000000 0.021
0.25000000 0.00000000 0.50000000 0.042
0.50000000 0.00000000 0.50000000 0.021
0.00000000 0.33333333 0.50000000 0.042
0.25000000 0.33333333 0.50000000 0.042
0.25000000 -0.33333333 0.50000000 0.042
0.50000000 0.33333333 0.50000000 0.042
position of ions in fractional coordinates (direct lattice)
0.21113750 0.53470735 0.78884100
0.28886250 0.46529265 0.28884100
0.78886250 0.03470735 0.21115900
0.71113750 0.96529265 0.71115900
0.78886250 0.46529265 0.21115900
0.71113750 0.53470735 0.71115900
0.21113750 0.96529265 0.78884100
0.28886250 0.03470735 0.28884100
0.99327694 0.25000000 0.56506456
0.50672306 0.75000000 0.06506456
0.00672306 0.75000000 0.43493544
0.49327694 0.25000000 0.93493544
0.00000000 0.00000000 0.49149900
0.50000000 0.00000000 0.00000000
0.00000000 0.50000000 0.50000000
0.50000000 0.50000000 0.00000000
0.04919447 0.25000000 0.01141164
0.45080553 0.75000000 0.51141164
0.95080553 0.75000000 0.98858836
0.54919447 0.25000000 0.48858836
position of ions in cartesian coordinates (Angst):
1.51316777 5.36918811 5.56778639
2.07020272 4.67217023 2.03869346
5.65357321 0.34850894 1.49039947
5.09653826 9.69284940 5.01949240
5.65357321 4.67217023 1.49039947
5.09653826 5.36918811 5.01949240
1.51316777 9.69284940 5.56778639
2.07020272 0.34850894 2.03869346
7.11855855 2.51033959 3.98833069
3.63155292 7.53101875 0.45923776
0.04818243 7.53101875 3.06985517
3.53518806 2.51033959 6.59894810
0.00000000 0.00000000 3.46909129
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) : 0.6037789E+03 (-0.5419489E+04)
number of electron 160.0000000 magnetization
augmentation part 160.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.23590924
-Hartree energ DENC = -2177.04133911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.36068305
PAW double counting = 8695.42488641 -8570.76087583
entropy T*S EENTRO = -0.00718843
eigenvalues EBANDS = -576.81999760
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 603.77888102 eV
energy without entropy = 603.78606945 energy(sigma->0) = 603.78247524
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9536
total energy-change (2. order) :-0.7026229E+03 (-0.6922020E+03)
number of electron 160.0000000 magnetization
augmentation part 160.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.23590924
-Hartree energ DENC = -2177.04133911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.36068305
PAW double counting = 8695.42488641 -8570.76087583
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1279.45004660
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.84397955 eV
energy without entropy = -98.84397955 energy(sigma->0) = -98.84397955
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12992
total energy-change (2. order) :-0.4039763E+02 (-0.4033289E+02)
number of electron 160.0000000 magnetization
augmentation part 160.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.23590924
-Hartree energ DENC = -2177.04133911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.36068305
PAW double counting = 8695.42488641 -8570.76087583
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1319.84767870
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.24161165 eV
energy without entropy = -139.24161165 energy(sigma->0) = -139.24161165
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9216
total energy-change (2. order) :-0.3677961E+00 (-0.3677593E+00)
number of electron 160.0000000 magnetization
augmentation part 160.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.23590924
-Hartree energ DENC = -2177.04133911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.36068305
PAW double counting = 8695.42488641 -8570.76087583
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1320.21547485
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.60940780 eV
energy without entropy = -139.60940780 energy(sigma->0) = -139.60940780
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11136
total energy-change (2. order) :-0.6407504E-02 (-0.6407432E-02)
number of electron 160.0000210 magnetization
augmentation part -16.1310364 magnetization
Broyden mixing:
rms(total) = 0.31167E+01 rms(broyden)= 0.31164E+01
rms(prec ) = 0.36158E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.23590924
-Hartree energ DENC = -2177.04133911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.36068305
PAW double counting = 8695.42488641 -8570.76087583
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1320.22188235
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.61581530 eV
energy without entropy = -139.61581530 energy(sigma->0) = -139.61581530
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8192
total energy-change (2. order) : 0.1190247E+02 (-0.3270475E+01)
number of electron 160.0000199 magnetization
augmentation part -15.2637012 magnetization
Broyden mixing:
rms(total) = 0.15974E+01 rms(broyden)= 0.15972E+01
rms(prec ) = 0.16436E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4365
1.4365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.23590924
-Hartree energ DENC = -2114.65861631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 447.03719468
PAW double counting = 10939.85847414 -10830.57743048
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1355.99567837
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.71334384 eV
energy without entropy = -127.71334384 energy(sigma->0) = -127.71334384
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11328
total energy-change (2. order) :-0.3421088E-01 (-0.2662657E+00)
number of electron 160.0000194 magnetization
augmentation part -15.3022133 magnetization
Broyden mixing:
rms(total) = 0.87415E+00 rms(broyden)= 0.87403E+00
rms(prec ) = 0.89979E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8313
1.2127 2.4498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.23590924
-Hartree energ DENC = -2104.87746648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 447.63235220
PAW double counting = 13433.46195600 -13327.03687074
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1363.55023821
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.74755472 eV
energy without entropy = -127.74755472 energy(sigma->0) = -127.74755472
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7872
total energy-change (2. order) :-0.6679651E-01 (-0.8309880E-01)
number of electron 160.0000194 magnetization
augmentation part -15.4884652 magnetization
Broyden mixing:
rms(total) = 0.15206E+00 rms(broyden)= 0.15200E+00
rms(prec ) = 0.20730E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4970
2.3754 1.0579 1.0579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.23590924
-Hartree energ DENC = -2117.42141567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.72542816
PAW double counting = 16314.76559007 -16205.03062185
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1355.47604447
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.81435123 eV
energy without entropy = -127.81435123 energy(sigma->0) = -127.81435123
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9728
total energy-change (2. order) : 0.5234213E-01 (-0.2963090E-01)
number of electron 160.0000194 magnetization
augmentation part -15.3732856 magnetization
Broyden mixing:
rms(total) = 0.48425E-01 rms(broyden)= 0.48401E-01
rms(prec ) = 0.58984E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3975
2.2670 1.3584 0.9822 0.9822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.23590924
-Hartree energ DENC = -2112.50456458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.75151098
PAW double counting = 16166.76060085 -16058.05593364
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1359.33633522
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.76200910 eV
energy without entropy = -127.76200910 energy(sigma->0) = -127.76200910
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9216
total energy-change (2. order) :-0.4015938E-03 (-0.1844913E-02)
number of electron 160.0000193 magnetization
augmentation part -15.4004587 magnetization
Broyden mixing:
rms(total) = 0.22011E-01 rms(broyden)= 0.22005E-01
rms(prec ) = 0.27654E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5662
2.6459 2.2737 1.0558 1.0558 0.7998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.23590924
-Hartree energ DENC = -2114.84438912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.83021287
PAW double counting = 16096.92520569 -15987.79927957
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1357.49687308
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.76241070 eV
energy without entropy = -127.76241070 energy(sigma->0) = -127.76241070
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9792
total energy-change (2. order) :-0.1984131E-02 (-0.2920594E-03)
number of electron 160.0000193 magnetization
augmentation part -15.3950871 magnetization
Broyden mixing:
rms(total) = 0.13240E-01 rms(broyden)= 0.13239E-01
rms(prec ) = 0.15389E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4909
2.5695 2.3178 1.2224 1.0842 0.8757 0.8757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.23590924
-Hartree energ DENC = -2116.19921783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.96345581
PAW double counting = 16114.83462603 -16005.40043218
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.58553918
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.76439483 eV
energy without entropy = -127.76439483 energy(sigma->0) = -127.76439483
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9984
total energy-change (2. order) : 0.6618158E-04 (-0.6530438E-04)
number of electron 160.0000193 magnetization
augmentation part -15.3884281 magnetization
Broyden mixing:
rms(total) = 0.36361E-02 rms(broyden)= 0.36349E-02
rms(prec ) = 0.39919E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5544
2.6174 2.6174 1.4339 1.4339 0.9798 0.9798 0.8188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.23590924
-Hartree energ DENC = -2115.85232373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.95603750
PAW double counting = 16103.97672109 -15994.63150831
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.83596771
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.76432865 eV
energy without entropy = -127.76432865 energy(sigma->0) = -127.76432865
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9856
total energy-change (2. order) :-0.4950682E-04 (-0.8038372E-05)
number of electron 160.0000193 magnetization
augmentation part -15.3897011 magnetization
Broyden mixing:
rms(total) = 0.28412E-02 rms(broyden)= 0.28411E-02
rms(prec ) = 0.34307E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5335
2.8697 2.3246 1.8334 1.2569 1.2569 0.8899 0.9183 0.9183
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.23590924
-Hartree energ DENC = -2115.95923380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.95973599
PAW double counting = 16090.34213974 -15980.99875761
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.73097499
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.76437815 eV
energy without entropy = -127.76437815 energy(sigma->0) = -127.76437815
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9856
total energy-change (2. order) : 0.1694159E-05 (-0.5141592E-05)
number of electron 160.0000193 magnetization
augmentation part -15.3882477 magnetization
Broyden mixing:
rms(total) = 0.63306E-03 rms(broyden)= 0.63278E-03
rms(prec ) = 0.75612E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5599
2.9979 2.5559 1.7429 1.4861 1.2716 1.2716 0.8971 0.9080 0.9080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.23590924
-Hartree energ DENC = -2115.87883907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.96146282
PAW double counting = 16096.29664173 -15986.97667965
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.78967482
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.76437646 eV
energy without entropy = -127.76437646 energy(sigma->0) = -127.76437646
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9856
total energy-change (2. order) :-0.3048972E-06 (-0.4128976E-06)
number of electron 160.0000193 magnetization
augmentation part -15.3882477 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.23590924
-Hartree energ DENC = -2115.90363443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.96232543
PAW double counting = 16095.16040020 -15985.83937137
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.76680910
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.76437676 eV
energy without entropy = -127.76437676 energy(sigma->0) = -127.76437676
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9698 1.0638 1.2192
(the norm of the test charge is 1.0000)
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16 -80.3315 17 -35.0278 18 -35.0086 19 -35.0104 20 -35.0304
E-fermi : 3.9330 XC(G=0): -9.4178 alpha+bet :-11.1188
Fermi energy: 3.9329694959
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125 11.7428 0.00000
126 11.7564 0.00000
127 11.8975 0.00000
128 11.9073 0.00000
k-point 25 : 0.2500 -0.3333 0.5000
band No. band energies occupation
1 -45.3182 2.00000
2 -45.3181 2.00000
3 -45.3172 2.00000
4 -45.3129 2.00000
5 -23.3696 2.00000
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25 -8.4748 2.00000
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35 -7.3909 2.00000
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63 1.4948 2.00000
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65 1.8390 2.00000
66 1.8586 2.00000
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71 2.6720 2.00000
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73 2.7749 2.00000
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75 2.9790 2.00000
76 2.9825 2.00000
77 3.0684 2.00000
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83 6.0810 0.00000
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85 6.1697 0.00000
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96 7.9906 0.00000
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98 8.2378 0.00000
99 8.5121 0.00000
100 8.5225 0.00000
101 8.7479 0.00000
102 8.7566 0.00000
103 8.8454 0.00000
104 8.8596 0.00000
105 9.0735 0.00000
106 9.0803 0.00000
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108 9.3451 0.00000
109 9.4610 0.00000
110 9.4657 0.00000
111 9.5601 0.00000
112 9.5622 0.00000
113 9.8555 0.00000
114 9.8682 0.00000
115 10.0528 0.00000
116 10.0545 0.00000
117 10.2208 0.00000
118 10.2267 0.00000
119 10.3977 0.00000
120 10.4013 0.00000
121 11.1608 0.00000
122 11.1645 0.00000
123 11.4569 0.00000
124 11.4584 0.00000
125 11.7491 0.00000
126 11.7520 0.00000
127 11.9021 0.00000
128 11.9039 0.00000
k-point 26 : 0.5000 0.3333 0.5000
band No. band energies occupation
1 -45.3182 2.00000
2 -45.3181 2.00000
3 -45.3173 2.00000
4 -45.3129 2.00000
5 -23.3700 2.00000
6 -23.3691 2.00000
7 -23.3673 2.00000
8 -23.3667 2.00000
9 -23.3662 2.00000
10 -23.3651 2.00000
11 -23.3601 2.00000
12 -23.3576 2.00000
13 -23.3478 2.00000
14 -23.3477 2.00000
15 -23.3463 2.00000
16 -23.3455 2.00000
17 -22.8220 2.00000
18 -22.8196 2.00000
19 -22.8026 2.00000
20 -22.8008 2.00000
21 -8.8709 2.00000
22 -8.8660 2.00000
23 -8.6815 2.00000
24 -8.6753 2.00000
25 -8.4210 2.00000
26 -8.4199 2.00000
27 -8.2450 2.00000
28 -8.2417 2.00000
29 -8.0567 2.00000
30 -8.0544 2.00000
31 -8.0318 2.00000
32 -8.0288 2.00000
33 -7.5902 2.00000
34 -7.5579 2.00000
35 -7.4737 2.00000
36 -7.4602 2.00000
37 -7.2687 2.00000
38 -7.2471 2.00000
39 -7.1393 2.00000
40 -7.1349 2.00000
41 -6.9156 2.00000
42 -6.9109 2.00000
43 -6.9062 2.00000
44 -6.8939 2.00000
45 -0.1436 2.00000
46 -0.1417 2.00000
47 -0.0021 2.00000
48 0.0002 2.00000
49 0.3774 2.00000
50 0.3818 2.00000
51 0.5396 2.00000
52 0.5413 2.00000
53 0.9747 2.00000
54 0.9826 2.00000
55 1.0168 2.00000
56 1.0219 2.00000
57 1.2851 2.00000
58 1.2898 2.00000
59 1.4109 2.00000
60 1.4129 2.00000
61 1.6382 2.00000
62 1.6605 2.00000
63 1.7923 2.00000
64 1.8177 2.00000
65 1.9300 2.00000
66 1.9590 2.00000
67 2.2087 2.00000
68 2.2335 2.00000
69 2.3154 2.00000
70 2.3169 2.00000
71 2.4942 2.00000
72 2.5287 2.00000
73 2.8158 2.00000
74 2.8247 2.00000
75 2.8571 2.00000
76 2.8625 2.00000
77 2.9628 2.00000
78 2.9946 2.00000
79 3.4464 2.00000
80 3.4563 2.00000
81 5.3290 0.00000
82 5.3316 0.00000
83 6.0999 0.00000
84 6.1077 0.00000
85 6.1263 0.00000
86 6.1351 0.00000
87 6.2641 0.00000
88 6.2678 0.00000
89 6.6747 0.00000
90 6.6778 0.00000
91 6.7537 0.00000
92 6.7583 0.00000
93 7.5952 0.00000
94 7.5969 0.00000
95 7.7897 0.00000
96 7.7932 0.00000
97 8.4416 0.00000
98 8.4521 0.00000
99 8.5877 0.00000
100 8.5886 0.00000
101 8.7974 0.00000
102 8.8063 0.00000
103 9.0122 0.00000
104 9.0129 0.00000
105 9.1734 0.00000
106 9.1819 0.00000
107 9.3073 0.00000
108 9.3147 0.00000
109 9.3461 0.00000
110 9.3476 0.00000
111 9.8087 0.00000
112 9.8112 0.00000
113 10.0210 0.00000
114 10.0236 0.00000
115 10.1395 0.00000
116 10.1434 0.00000
117 10.3724 0.00000
118 10.3780 0.00000
119 10.4614 0.00000
120 10.4705 0.00000
121 11.4015 0.00000
122 11.4077 0.00000
123 11.4699 0.00000
124 11.4805 0.00000
125 11.4823 0.00000
126 11.4907 0.00000
127 11.7700 0.00000
128 11.7801 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
39.529 45.397 -0.002 -0.002 0.002 -0.002 -0.002 0.002
45.397 52.138 -0.002 -0.002 0.002 -0.002 -0.003 0.003
-0.002 -0.002 8.262 -0.000 -0.000 11.200 -0.001 -0.000
-0.002 -0.002 -0.000 8.266 0.004 -0.001 11.205 0.005
0.002 0.002 -0.000 0.004 8.266 -0.000 0.005 11.205
-0.002 -0.002 11.200 -0.001 -0.000 15.202 -0.001 -0.000
-0.002 -0.003 -0.001 11.205 0.005 -0.001 15.208 0.006
0.002 0.003 -0.000 0.005 11.205 -0.000 0.006 15.209
total augmentation occupancy for first ion, spin component: 1
9.152 -4.921 -0.149 -0.250 0.130 0.055 0.100 -0.047
-4.921 3.024 0.132 0.217 -0.116 -0.045 -0.080 0.039
-0.149 0.132 3.789 -0.001 -0.031 -1.052 0.010 0.013
-0.250 0.217 -0.001 4.338 0.553 0.010 -1.353 -0.303
0.130 -0.116 -0.031 0.553 4.356 0.013 -0.303 -1.364
0.055 -0.045 -1.052 0.010 0.013 0.314 -0.004 -0.006
0.100 -0.080 0.010 -1.353 -0.303 -0.004 0.450 0.137
-0.047 0.039 0.013 -0.303 -1.364 -0.006 0.137 0.455
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 565.26314 565.26314 565.26314
Ewald -3050.73501 -2954.24869 -3035.27796 0.03533 -0.23840 0.42756
Hartree 686.69877 738.62455 690.58348 0.02982 -0.06477 0.13931
E(xc) -591.87350 -591.70441 -591.82784 0.00005 -0.00055 0.00110
Local -510.87883 -659.57022 -529.85849 -0.06346 0.30659 -0.57494
n-local 708.28736 709.73507 709.46043 -0.00199 0.00128 -0.00960
augment -226.20286 -226.24469 -226.50328 0.00051 -0.00181 0.00571
Kinetic 2417.53941 2416.28146 2415.92910 -0.00253 -0.02412 0.04308
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.9015337 -1.8638100 -2.2314269 -0.0022731 -0.0217839 0.0322291
in kB -5.9980121 -5.8790202 -7.0385952 -0.0071700 -0.0687129 0.1016603
external PRESSURE = -6.3052092 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 258.69
volume of cell : 507.93
direct lattice vectors reciprocal lattice vectors
7.166740980 0.000000000 0.000000000 0.139533437 0.000000000 0.000000000
0.000000000 10.041358340 0.000000000 0.000000000 0.099588120 0.000000000
0.000000000 0.000000000 7.058185860 0.000000000 0.000000000 0.141679465
length of vectors
7.166740980 10.041358340 7.058185860 0.139533437 0.099588120 0.141679465
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.124E+02 -.127E+02 -.187E+02 -.127E+02 0.130E+02 0.188E+02 0.252E+00 -.243E+00 -.110E+00 0.288E-03 -.206E-03 0.695E-04
-.124E+02 0.125E+02 -.189E+02 0.127E+02 -.128E+02 0.190E+02 -.254E+00 0.256E+00 -.113E+00 0.786E-04 0.199E-03 -.286E-03
-.721E+01 -.139E+02 0.235E+02 0.762E+01 0.140E+02 -.233E+02 -.464E+00 -.163E+00 -.214E+00 0.256E-03 -.220E-03 0.452E-03
0.760E+01 0.118E+02 0.198E+02 -.799E+01 -.120E+02 -.198E+02 0.447E+00 0.305E+00 0.995E-04 0.321E-03 0.190E-03 -.154E-03
-.123E+02 0.125E+02 0.189E+02 0.125E+02 -.127E+02 -.190E+02 -.255E+00 0.257E+00 0.109E+00 -.272E-03 0.202E-03 -.591E-04
0.123E+02 -.127E+02 0.188E+02 -.125E+02 0.129E+02 -.189E+02 0.252E+00 -.245E+00 0.106E+00 -.889E-04 -.204E-03 0.283E-03
0.171E+02 0.115E+02 -.142E+02 -.172E+02 -.118E+02 0.145E+02 0.102E+00 0.323E+00 -.364E+00 -.124E-03 0.190E-03 -.331E-03
-.173E+02 -.135E+02 -.181E+02 0.173E+02 0.137E+02 0.183E+02 -.255E-01 -.191E+00 -.235E+00 -.452E-03 -.217E-03 0.180E-03
-.126E+02 0.210E+01 -.327E+02 0.126E+02 -.202E+01 0.330E+02 -.580E-01 -.938E-01 -.317E+00 0.627E-04 -.315E-03 -.716E-04
0.125E+02 0.164E+00 -.294E+02 -.126E+02 -.166E+00 0.296E+02 0.712E-01 0.133E-01 -.196E+00 -.589E-04 -.327E-03 -.239E-05
0.125E+02 0.188E+01 0.272E+02 -.126E+02 -.181E+01 -.274E+02 0.496E-01 -.760E-01 0.193E+00 -.479E-04 0.357E-03 0.114E-04
-.125E+02 0.145E+00 0.306E+02 0.126E+02 -.147E+00 -.309E+02 -.374E-01 0.111E-01 0.304E+00 0.366E-04 0.334E-03 0.105E-04
-.170E+00 0.659E+00 -.119E+02 0.173E+00 -.660E+00 0.119E+02 0.150E-01 -.597E-02 0.548E+00 0.428E-04 -.132E-05 -.401E-04
-.173E+00 -.106E+00 0.229E+01 -.320E-13 0.711E-13 -.279E+01 0.651E-01 0.322E-01 0.157E+00 -.774E-04 -.533E-04 -.598E-04
-.357E-02 -.112E+00 -.803E+00 -.320E-13 0.142E-13 0.805E+00 0.159E-02 0.477E-01 0.995E-03 -.168E-05 -.286E-04 -.550E-04
0.117E-02 0.342E-03 0.485E+00 0.178E-13 -.711E-13 -.479E+00 -.196E-02 0.656E-02 -.578E-02 -.133E-05 0.145E-04 0.297E-04
0.316E+02 -.229E+00 0.159E+02 -.311E+02 0.260E+00 -.159E+02 -.404E+00 -.204E-01 -.299E-01 -.113E-03 0.930E-05 -.189E-03
-.315E+02 -.555E-01 0.117E+02 0.311E+02 0.866E-01 -.116E+02 0.364E+00 -.199E-01 -.132E+00 0.107E-03 0.104E-04 -.224E-03
-.315E+02 -.941E-01 -.101E+02 0.312E+02 0.119E+00 0.992E+01 0.354E+00 -.186E-01 0.132E+00 0.144E-03 0.276E-05 0.219E-03
0.316E+02 -.255E-02 -.142E+02 -.312E+02 0.397E-01 0.142E+02 -.394E+00 -.243E-01 0.298E-01 -.115E-03 0.164E-04 0.217E-03
-----------------------------------------------------------------------------------------------
-.797E-01 -.151E+00 0.138E+00 -.249E-13 0.685E-14 0.107E-13 0.797E-01 0.152E+00 -.137E+00 -.162E-04 -.457E-04 0.134E-05
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.51317 5.36919 5.56779 0.021052 -0.035199 -0.014468
2.07020 4.67217 2.03869 -0.020536 0.037866 -0.017175
5.65357 0.34851 1.49040 -0.058496 -0.013172 -0.048040
5.09654 9.69285 5.01949 0.060450 0.054873 0.010271
5.65357 4.67217 1.49040 -0.019615 0.037071 0.015174
5.09654 5.36919 5.01949 0.019007 -0.034491 0.013442
1.51317 9.69285 5.56779 0.009771 0.054181 -0.041700
2.07020 0.34851 2.03869 0.036134 -0.014833 -0.031861
7.11856 2.51034 3.98833 0.005515 -0.007641 -0.032736
3.63155 7.53102 0.45924 -0.001058 0.010216 0.018874
0.04818 7.53102 3.06986 -0.013358 -0.000555 -0.009173
3.53519 2.51034 6.59895 0.017591 0.009215 0.041672
0.00000 0.00000 3.46909 0.018683 -0.007525 0.459334
3.58337 0.00000 0.00000 -0.107792 -0.073395 -0.340947
0.00000 5.02068 3.52909 -0.001984 -0.063932 0.002859
3.58337 5.02068 0.00000 -0.000792 0.006887 0.000452
0.35256 2.51034 0.08055 0.030722 0.010434 -0.066829
3.23081 7.53102 3.60964 -0.012979 0.011196 0.024003
6.81418 7.53102 6.97764 -0.003708 0.005986 -0.036947
3.93593 2.51034 3.44855 0.021392 0.012819 0.053796
-----------------------------------------------------------------------------------
total drift: 0.000078 0.000671 0.001764
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -127.7643767647 eV
energy without entropy= -127.7643767647 energy(sigma->0) = -127.76437676
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response reoptimize wavefunctions
Linear response G [H, r] |phi>, progress :
Direction: 1
----------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
free energy TOTEN = -653.19541117 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
free energy TOTEN = -598.38402502 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
free energy TOTEN = -606.07941972 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.57260757 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.87617832 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.95776680 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.95833814 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.95954027 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.95604707 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.95663325 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.95292781 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.95299305 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.95266146 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.95305718 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.95263258 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.95321811 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.95250861 eV
---------------------------------------------------
------------------------ aborting loop because EDIFF is reached ----------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response G [H, r] |phi>, progress :
Direction: 2
----------------------------------------- Iteration 2( 1) ---------------------------------------
--------------------------------------------
free energy TOTEN = -644.79767496 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
--------------------------------------------
free energy TOTEN = -597.67344489 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
--------------------------------------------
free energy TOTEN = -605.60397934 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.00341423 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.28750871 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.33054808 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.33731935 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.33985485 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 9) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.33989941 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 10) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.33998598 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 11) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.34016834 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 12) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.34016242 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 13) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.34020783 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 14) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.34025298 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 15) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.34022165 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 16) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.34025570 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 17) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.34023004 eV
---------------------------------------------------
------------------------ aborting loop because EDIFF is reached ----------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response G [H, r] |phi>, progress :
Direction: 3
----------------------------------------- Iteration 3( 1) ---------------------------------------
--------------------------------------------
free energy TOTEN = -653.38636761 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------
--------------------------------------------
free energy TOTEN = -597.53559460 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 3) ---------------------------------------
--------------------------------------------
free energy TOTEN = -605.51584812 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 4) ---------------------------------------
--------------------------------------------
free energy TOTEN = -606.87580963 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 5) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.15390063 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 6) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.20231875 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 7) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.21454729 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 8) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.21818050 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 9) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.21834702 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 10) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.21833623 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 11) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.21832077 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 12) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.21835121 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 13) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.21825682 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 14) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.21831747 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 15) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.21827686 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 16) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.21834043 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 17) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.21830215 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 = -11.74898565
---------------------------------------------------
free energy TOTEN = -11.74898565 eV
energy without entropy = -11.74898565
----------------------------------------- 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 = -13.40127046
---------------------------------------------------
free energy TOTEN = -13.40127046 eV
energy without entropy = -13.40127046
----------------------------------------- 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 = -13.45845106
---------------------------------------------------
free energy TOTEN = -13.45845106 eV
energy without entropy = -13.45845106
----------------------------------------- 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 = -13.46581734
---------------------------------------------------
free energy TOTEN = -13.46581734 eV
energy without entropy = -13.46581734
----------------------------------------- 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 = -13.46698540
---------------------------------------------------
free energy TOTEN = -13.46698540 eV
energy without entropy = -13.46698540
----------------------------------------- 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 = -13.46715731
---------------------------------------------------
free energy TOTEN = -13.46715731 eV
energy without entropy = -13.46715731
----------------------------------------- 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 = -13.46718848
---------------------------------------------------
free energy TOTEN = -13.46718848 eV
energy without entropy = -13.46718848
----------------------------------------- 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 = -13.46719499
---------------------------------------------------
free energy TOTEN = -13.46719499 eV
energy without entropy = -13.46719499
----------------------------------------- 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 = -13.46719680
---------------------------------------------------
free energy TOTEN = -13.46719680 eV
energy without entropy = -13.46719680
----------------------------------------- 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 = -13.46719724
---------------------------------------------------
free energy TOTEN = -13.46719724 eV
energy without entropy = -13.46719724
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 1 : 26.934 0.001 -0.007
dielectric tensor component 1 : 10.595 0.000 -0.002
--------------------------------------------------------------------------------------------------------
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 = -11.75858523
---------------------------------------------------
free energy TOTEN = -11.75858523 eV
energy without entropy = -11.75858523
----------------------------------------- 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 = -13.13237805
---------------------------------------------------
free energy TOTEN = -13.13237805 eV
energy without entropy = -13.13237805
----------------------------------------- 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 = -13.18021847
---------------------------------------------------
free energy TOTEN = -13.18021847 eV
energy without entropy = -13.18021847
----------------------------------------- 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 = -13.18684315
---------------------------------------------------
free energy TOTEN = -13.18684315 eV
energy without entropy = -13.18684315
----------------------------------------- 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 = -13.18779183
---------------------------------------------------
free energy TOTEN = -13.18779183 eV
energy without entropy = -13.18779183
----------------------------------------- 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 = -13.18796046
---------------------------------------------------
free energy TOTEN = -13.18796046 eV
energy without entropy = -13.18796046
----------------------------------------- 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 = -13.18799309
---------------------------------------------------
free energy TOTEN = -13.18799309 eV
energy without entropy = -13.18799309
----------------------------------------- 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 = -13.18800084
---------------------------------------------------
free energy TOTEN = -13.18800084 eV
energy without entropy = -13.18800084
----------------------------------------- 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 = -13.18800297
---------------------------------------------------
free energy TOTEN = -13.18800297 eV
energy without entropy = -13.18800297
----------------------------------------- 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 = -13.18800358
---------------------------------------------------
free energy TOTEN = -13.18800358 eV
energy without entropy = -13.18800358
----------------------------------------- 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 = -13.18800380
---------------------------------------------------
free energy TOTEN = -13.18800380 eV
energy without entropy = -13.18800380
----------------------------------------- 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 = -13.18800384
---------------------------------------------------
free energy TOTEN = -13.18800384 eV
energy without entropy = -13.18800384
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 2 : 0.001 26.376 -0.003
dielectric tensor component 2 : 0.000 10.397 -0.001
--------------------------------------------------------------------------------------------------------
Linear response to external field (no local field effect), progress :
Direction: 3
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.0581858600
B/A-ratio = 1.0153800314
C/A-ratio = 1.4226542824
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, 7.0581858600)
A2 = ( 7.1667409800, 0.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 10.0413583400, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------- Iteration 3( 1) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.37104571
---------------------------------------------------
free energy TOTEN = -11.37104571 eV
energy without entropy = -11.37104571
----------------------------------------- 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 = -12.96047756
---------------------------------------------------
free energy TOTEN = -12.96047756 eV
energy without entropy = -12.96047756
----------------------------------------- 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 = -13.01391315
---------------------------------------------------
free energy TOTEN = -13.01391315 eV
energy without entropy = -13.01391315
----------------------------------------- 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 = -13.02062657
---------------------------------------------------
free energy TOTEN = -13.02062657 eV
energy without entropy = -13.02062657
----------------------------------------- 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 = -13.02168184
---------------------------------------------------
free energy TOTEN = -13.02168184 eV
energy without entropy = -13.02168184
----------------------------------------- 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 = -13.02184320
---------------------------------------------------
free energy TOTEN = -13.02184320 eV
energy without entropy = -13.02184320
----------------------------------------- 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 = -13.02187242
---------------------------------------------------
free energy TOTEN = -13.02187242 eV
energy without entropy = -13.02187242
----------------------------------------- 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 = -13.02187929
---------------------------------------------------
free energy TOTEN = -13.02187929 eV
energy without entropy = -13.02187929
----------------------------------------- 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 = -13.02188112
---------------------------------------------------
free energy TOTEN = -13.02188112 eV
energy without entropy = -13.02188112
----------------------------------------- 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 = -13.02188162
---------------------------------------------------
free energy TOTEN = -13.02188162 eV
energy without entropy = -13.02188162
----------------------------------------- Iteration 3( 11) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.02188174
---------------------------------------------------
free energy TOTEN = -13.02188174 eV
energy without entropy = -13.02188174
----------------------------------------- Iteration 3( 12) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.02188181
---------------------------------------------------
free energy TOTEN = -13.02188181 eV
energy without entropy = -13.02188181
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 3 : -0.007 -0.003 26.044
dielectric tensor component 3 : -0.003 -0.001 10.278
--------------------------------------------------------------------------------------------------------
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)
------------------------------------------------------
10.595450 0.000331 -0.002586
0.000380 10.396525 -0.001199
-0.002480 -0.001177 10.278163
------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 = -11.74898565
---------------------------------------------------
free energy TOTEN = -11.74898565 eV
energy without entropy = -11.74898565
----------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.60369E+00 rms(broyden)= 0.60338E+00
rms(prec ) = 0.79120E+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 = -13.40127046
---------------------------------------------------
free energy TOTEN = -13.40127046 eV
energy without entropy = -13.40127046
----------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.30136E+00 rms(broyden)= 0.30133E+00
rms(prec ) = 0.37798E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7721
1.7721
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.34648082
-V(xc)+E(xc) XCENC = 0.24871526
PAW double counting = 1.41879252 -1.41931839
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.43991226
---------------------------------------------------
free energy TOTEN = -12.53820369 eV
energy without entropy = -12.53820369
----------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.10385E+00 rms(broyden)= 0.10379E+00
rms(prec ) = 0.12228E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9641
1.5631 2.3652
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.07338339
-V(xc)+E(xc) XCENC = 0.91512469
PAW double counting = 4.64822627 -4.64596232
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.03328237
---------------------------------------------------
free energy TOTEN = -12.18927711 eV
energy without entropy = -12.18927711
----------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.24219E-01 rms(broyden)= 0.24175E-01
rms(prec ) = 0.29086E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6566
1.0087 1.7148 2.2464
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.23037531
-V(xc)+E(xc) XCENC = 1.26963059
PAW double counting = 5.72497454 -5.71945836
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.12553907
---------------------------------------------------
free energy TOTEN = -12.08076762 eV
energy without entropy = -12.08076762
----------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.13351E-01 rms(broyden)= 0.13306E-01
rms(prec ) = 0.15202E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7120
2.5954 0.9881 1.8622 1.4023
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.27161939
-V(xc)+E(xc) XCENC = 1.33843865
PAW double counting = 5.62404250 -5.61834441
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.13888111
---------------------------------------------------
free energy TOTEN = -12.06636377 eV
energy without entropy = -12.06636377
----------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.60368E-02 rms(broyden)= 0.60105E-02
rms(prec ) = 0.65185E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7149
2.7622 2.3174 1.5038 1.1476 0.8436
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.29731377
-V(xc)+E(xc) XCENC = 1.38934132
PAW double counting = 5.49998154 -5.49419587
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.14647987
---------------------------------------------------
free energy TOTEN = -12.04866666 eV
energy without entropy = -12.04866666
----------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.17569E-02 rms(broyden)= 0.17353E-02
rms(prec ) = 0.19695E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6936
2.9062 2.4507 1.5081 1.5081 1.0009 0.7875
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30374142
-V(xc)+E(xc) XCENC = 1.40256730
PAW double counting = 5.38917543 -5.38347081
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.15274021
---------------------------------------------------
free energy TOTEN = -12.04820971 eV
energy without entropy = -12.04820971
----------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.59060E-03 rms(broyden)= 0.58022E-03
rms(prec ) = 0.68736E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6169
3.0664 2.4377 1.7606 1.4309 1.0893 0.8447 0.6885
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30573281
-V(xc)+E(xc) XCENC = 1.40615176
PAW double counting = 5.35988426 -5.35422114
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.15198352
---------------------------------------------------
free energy TOTEN = -12.04590144 eV
energy without entropy = -12.04590144
----------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.36168E-03 rms(broyden)= 0.35911E-03
rms(prec ) = 0.38243E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6286
3.0861 2.3771 2.1217 1.3687 1.3687 1.0099 1.0099 0.6863
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30643430
-V(xc)+E(xc) XCENC = 1.40733423
PAW double counting = 5.35831867 -5.35266181
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.15263294
---------------------------------------------------
free energy TOTEN = -12.04607616 eV
energy without entropy = -12.04607616
----------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.15949E-03 rms(broyden)= 0.15864E-03
rms(prec ) = 0.18694E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6495
3.2152 2.5756 2.4959 1.5613 1.4953 1.0661 0.9913 0.8075 0.6374
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30636657
-V(xc)+E(xc) XCENC = 1.40734132
PAW double counting = 5.36344918 -5.35779436
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.15257902
---------------------------------------------------
free energy TOTEN = -12.04594946 eV
energy without entropy = -12.04594946
----------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.38038E-04 rms(broyden)= 0.37408E-04
rms(prec ) = 0.41450E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6092
3.1423 2.5776 2.5776 1.6881 1.4107 1.3069 1.0097 0.9246 0.8098 0.6445
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30627871
-V(xc)+E(xc) XCENC = 1.40731487
PAW double counting = 5.36578557 -5.36013273
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.15276622
---------------------------------------------------
free energy TOTEN = -12.04607722 eV
energy without entropy = -12.04607722
----------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.24870E-04 rms(broyden)= 0.24673E-04
rms(prec ) = 0.28804E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5745
3.2634 2.7022 2.4772 1.7824 1.4990 1.3700 1.0809 0.9089 0.9089 0.7161
0.6110
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30623238
-V(xc)+E(xc) XCENC = 1.40725975
PAW double counting = 5.36663323 -5.36097988
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.15279233
---------------------------------------------------
free energy TOTEN = -12.04611162 eV
energy without entropy = -12.04611162
----------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.11057E-04 rms(broyden)= 0.10970E-04
rms(prec ) = 0.11730E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5724
3.4699 2.7997 2.5000 2.0464 1.5894 1.3959 1.1308 0.9502 0.9502 0.8329
0.6547 0.5483
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30623408
-V(xc)+E(xc) XCENC = 1.40726930
PAW double counting = 5.36668670 -5.36103376
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.15278928
---------------------------------------------------
free energy TOTEN = -12.04610111 eV
energy without entropy = -12.04610111
----------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.71658E-05 rms(broyden)= 0.71290E-05
rms(prec ) = 0.80715E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5650
3.4603 2.8628 2.5485 2.2327 1.7053 1.4255 1.2770 1.0433 1.0433 0.8838
0.7523 0.6380 0.4719
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30623246
-V(xc)+E(xc) XCENC = 1.40727045
PAW double counting = 5.36689839 -5.36124556
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.15280218
---------------------------------------------------
free energy TOTEN = -12.04611136 eV
energy without entropy = -12.04611136
----------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.36860E-05 rms(broyden)= 0.36694E-05
rms(prec ) = 0.38530E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5373
3.4851 2.9130 2.5846 2.2653 1.8025 1.4827 1.3997 1.0910 0.9822 0.9822
0.8118 0.6856 0.6182 0.4182
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30623098
-V(xc)+E(xc) XCENC = 1.40726528
PAW double counting = 5.36689373 -5.36124103
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.15278859
---------------------------------------------------
free energy TOTEN = -12.04610159 eV
energy without entropy = -12.04610159
----------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.38809E-05 rms(broyden)= 0.38744E-05
rms(prec ) = 0.40993E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4937
3.5404 2.9427 2.5573 2.2960 1.9442 1.5624 1.3878 1.1536 0.9816 0.9816
0.8355 0.7221 0.6423 0.5311 0.3264
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30623063
-V(xc)+E(xc) XCENC = 1.40726477
PAW double counting = 5.36690800 -5.36125536
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.15279680
---------------------------------------------------
free energy TOTEN = -12.04611002 eV
energy without entropy = -12.04611002
----------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.33385E-05 rms(broyden)= 0.33316E-05
rms(prec ) = 0.34016E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4344
3.6393 2.9641 2.5287 2.1813 2.1203 1.5716 1.3765 1.1463 0.9774 0.9774
0.8273 0.6991 0.6991 0.6221 0.4172 0.2017
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30623043
-V(xc)+E(xc) XCENC = 1.40726491
PAW double counting = 5.36691137 -5.36125875
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.15278626
---------------------------------------------------
free energy TOTEN = -12.04609916 eV
energy without entropy = -12.04609916
----------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.36052E-05 rms(broyden)= 0.35987E-05
rms(prec ) = 0.37387E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3604
3.6655 2.9660 2.5128 2.1670 2.1670 1.5691 1.3683 1.1463 0.9783 0.9783
0.8287 0.6590 0.6590 0.5994 0.4169 0.3320 0.1127
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30623051
-V(xc)+E(xc) XCENC = 1.40726527
PAW double counting = 5.36691788 -5.36126527
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.15278767
---------------------------------------------------
free energy TOTEN = -12.04610031 eV
energy without entropy = -12.04610031
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 1 : 25.147 0.000 -0.009
dielectric tensor component 1 : 9.959 0.000 -0.003
--------------------------------------------------------------------------------------------------------
PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (e Angst)
-----------------------------------------------------------------------------
0.00039 0.01181 0.26898 ( 0.00210 0.00977 -0.06475)
0.01179 -0.08514 -0.05544 ( 0.00977 -0.00366 0.00079)
0.26898 -0.05547 -0.01281 ( -0.06475 0.00079 -0.02686)
PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (C/m^2)
-----------------------------------------------------------------------------
0.00001 0.00037 0.00848
0.00037 -0.00269 -0.00175
0.00848 -0.00175 -0.00040
POSITION DIRECTION 1 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.51317 5.36919 5.56779 -4.39420 0.05141 -2.12778 ( 0.82155 6.00000)
2.07020 4.67217 2.03869 -4.39473 0.05458 2.12688 ( 0.82155 6.00000)
5.65357 0.34851 1.49040 -4.37788 -0.00783 -2.15252 ( 0.82212 6.00000)
5.09654 9.69285 5.01949 -4.31779 -0.01503 2.16141 ( 0.82129 6.00000)
5.65357 4.67217 1.49040 -4.40319 0.04644 -2.12981 ( 0.82155 6.00000)
5.09654 5.36919 5.01949 -4.40303 0.04321 2.13111 ( 0.82155 6.00000)
1.51317 9.69285 5.56779 -4.39160 -0.09097 -2.08650 ( 0.82114 6.00000)
2.07020 0.34851 2.03869 -4.45160 -0.08090 2.08816 ( 0.82188 6.00000)
7.11856 2.51034 3.98833 -1.97564 0.00088 -0.20423 ( 0.82217 6.00000)
3.63155 7.53102 0.45924 -1.95772 0.01830 0.20339 ( 0.82227 6.00000)
0.04818 7.53102 3.06986 -1.94214 -0.00122 -0.19923 ( 0.82238 6.00000)
3.53519 2.51034 6.59895 -1.96027 -0.01846 0.20319 ( 0.82230 6.00000)
0.00000 0.00000 3.46909 7.99668 -0.03531 0.65667 ( -0.29142 12.00000)
3.58337 0.00000 0.00000 8.00251 -0.03896 -0.67077 ( -0.29210 12.00000)
0.00000 5.02068 3.52909 8.02911 0.03695 0.66563 ( -0.29207 12.00000)
3.58337 5.02068 0.00000 8.02721 0.03723 -0.66556 ( -0.29209 12.00000)
0.35256 2.51034 0.08055 2.67435 -0.02430 -0.21011 ( 1.67340 10.00000)
3.23081 7.53102 3.60964 2.67142 -0.00789 0.21163 ( 1.67380 10.00000)
6.81418 7.53102 6.97764 2.71435 0.02371 -0.20183 ( 1.67390 10.00000)
3.93593 2.51034 3.44855 2.71237 0.00810 0.19967 ( 1.67343 10.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): -0.14179 -0.00004 -0.00060
--------------------------------------------------------------------------------------------------------
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 = -11.75858523
---------------------------------------------------
free energy TOTEN = -11.75858523 eV
energy without entropy = -11.75858523
----------------------------------------- Iteration 2( 2) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.60245E+00 rms(broyden)= 0.60189E+00
rms(prec ) = 0.79415E+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 = -13.13237805
---------------------------------------------------
free energy TOTEN = -13.13237805 eV
energy without entropy = -13.13237805
----------------------------------------- Iteration 2( 3) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.30189E+00 rms(broyden)= 0.30180E+00
rms(prec ) = 0.37835E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7605
1.7605
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.35091907
-V(xc)+E(xc) XCENC = 0.24857596
PAW double counting = 1.39745902 -1.39805473
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.14828688
---------------------------------------------------
free energy TOTEN = -12.25122569 eV
energy without entropy = -12.25122569
----------------------------------------- Iteration 2( 4) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.10506E+00 rms(broyden)= 0.10496E+00
rms(prec ) = 0.12357E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8787
1.5196 2.2378
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.06617470
-V(xc)+E(xc) XCENC = 0.90069560
PAW double counting = 4.66076915 -4.65860272
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.71572527
---------------------------------------------------
free energy TOTEN = -11.87903794 eV
energy without entropy = -11.87903794
----------------------------------------- Iteration 2( 5) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.28936E-01 rms(broyden)= 0.28863E-01
rms(prec ) = 0.34321E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6491
1.0800 1.7128 2.1544
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.21953962
-V(xc)+E(xc) XCENC = 1.23281443
PAW double counting = 5.74187908 -5.73672851
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.83323379
---------------------------------------------------
free energy TOTEN = -11.81480840 eV
energy without entropy = -11.81480840
----------------------------------------- Iteration 2( 6) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.14771E-01 rms(broyden)= 0.14709E-01
rms(prec ) = 0.16706E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7084
2.5210 1.0267 1.9230 1.3631
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.26971136
-V(xc)+E(xc) XCENC = 1.32304581
PAW double counting = 5.65363722 -5.64810763
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.81536749
---------------------------------------------------
free energy TOTEN = -11.75650345 eV
energy without entropy = -11.75650345
----------------------------------------- Iteration 2( 7) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.66680E-02 rms(broyden)= 0.66344E-02
rms(prec ) = 0.73468E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6966
2.7522 2.2783 1.4864 1.1378 0.8281
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.29535167
-V(xc)+E(xc) XCENC = 1.37478162
PAW double counting = 5.49462548 -5.48898279
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.84792716
---------------------------------------------------
free energy TOTEN = -11.76285451 eV
energy without entropy = -11.76285451
----------------------------------------- Iteration 2( 8) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.20391E-02 rms(broyden)= 0.20125E-02
rms(prec ) = 0.22581E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6881
2.9167 2.4616 1.5674 1.3977 1.0290 0.7559
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30403169
-V(xc)+E(xc) XCENC = 1.39171872
PAW double counting = 5.37233160 -5.36673777
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.83828809
---------------------------------------------------
free energy TOTEN = -11.74500723 eV
energy without entropy = -11.74500723
----------------------------------------- Iteration 2( 9) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.56860E-03 rms(broyden)= 0.55583E-03
rms(prec ) = 0.65820E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6072
3.0468 2.4067 1.7598 1.4043 1.1054 0.8428 0.6848
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30657049
-V(xc)+E(xc) XCENC = 1.39611090
PAW double counting = 5.33158629 -5.32603624
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.84254384
---------------------------------------------------
free energy TOTEN = -11.74745338 eV
energy without entropy = -11.74745338
----------------------------------------- Iteration 2( 10) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.35246E-03 rms(broyden)= 0.34932E-03
rms(prec ) = 0.37083E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6004
3.0842 2.3170 2.0654 1.3761 1.2012 1.0339 1.0339 0.6916
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30713749
-V(xc)+E(xc) XCENC = 1.39713157
PAW double counting = 5.33242313 -5.32687478
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.84143131
---------------------------------------------------
free energy TOTEN = -11.74588889 eV
energy without entropy = -11.74588889
----------------------------------------- Iteration 2( 11) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.15901E-03 rms(broyden)= 0.15809E-03
rms(prec ) = 0.19233E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6548
3.2150 2.5335 2.5335 1.6016 1.4428 1.0835 1.0123 0.8130 0.6578
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30713337
-V(xc)+E(xc) XCENC = 1.39724696
PAW double counting = 5.33722292 -5.33167619
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.84186727
---------------------------------------------------
free energy TOTEN = -11.74620696 eV
energy without entropy = -11.74620696
----------------------------------------- Iteration 2( 12) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.31836E-04 rms(broyden)= 0.31001E-04
rms(prec ) = 0.36518E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6002
3.1083 2.5579 2.5579 1.6592 1.4226 1.2337 0.9973 0.9973 0.8091 0.6587
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30702160
-V(xc)+E(xc) XCENC = 1.39720497
PAW double counting = 5.33987989 -5.33433456
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.84163853
---------------------------------------------------
free energy TOTEN = -11.74590983 eV
energy without entropy = -11.74590983
----------------------------------------- Iteration 2( 13) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.24991E-04 rms(broyden)= 0.24783E-04
rms(prec ) = 0.29305E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5888
3.2856 2.7288 2.4736 1.7876 1.5318 1.2692 1.1613 0.9337 0.9337 0.7359
0.6360
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30698391
-V(xc)+E(xc) XCENC = 1.39714767
PAW double counting = 5.34057725 -5.33503140
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.84169490
---------------------------------------------------
free energy TOTEN = -11.74598530 eV
energy without entropy = -11.74598530
----------------------------------------- Iteration 2( 14) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.10393E-04 rms(broyden)= 0.10237E-04
rms(prec ) = 0.11133E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6067
3.5371 2.8068 2.5105 2.1273 1.5700 1.2826 1.1690 1.0675 1.0675 0.8685
0.6811 0.5926
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30698493
-V(xc)+E(xc) XCENC = 1.39716191
PAW double counting = 5.34071433 -5.33516891
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.84169369
---------------------------------------------------
free energy TOTEN = -11.74597129 eV
energy without entropy = -11.74597129
----------------------------------------- Iteration 2( 15) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.61719E-05 rms(broyden)= 0.61257E-05
rms(prec ) = 0.68504E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5768
3.3553 2.8157 2.6431 2.3432 1.6476 1.3809 1.1507 1.1507 1.0672 0.9383
0.8020 0.6632 0.5403
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30698349
-V(xc)+E(xc) XCENC = 1.39716420
PAW double counting = 5.34093634 -5.33539111
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.84169716
---------------------------------------------------
free energy TOTEN = -11.74597121 eV
energy without entropy = -11.74597121
----------------------------------------- Iteration 2( 16) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.51374E-05 rms(broyden)= 0.51158E-05
rms(prec ) = 0.54103E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5238
3.4063 2.8834 2.6477 2.3524 1.7062 1.3708 1.3708 1.0819 1.0819 0.9657
0.8210 0.6697 0.5813 0.3948
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30698114
-V(xc)+E(xc) XCENC = 1.39715545
PAW double counting = 5.34088949 -5.33534442
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.84168450
---------------------------------------------------
free energy TOTEN = -11.74596512 eV
energy without entropy = -11.74596512
----------------------------------------- Iteration 2( 17) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.45781E-05 rms(broyden)= 0.45659E-05
rms(prec ) = 0.49893E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4596
3.5338 2.9170 2.6298 2.3283 1.7325 1.3962 1.3962 1.0882 1.0882 0.9454
0.8049 0.6554 0.5779 0.5779 0.2220
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30698135
-V(xc)+E(xc) XCENC = 1.39715578
PAW double counting = 5.34091513 -5.33537012
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.84169332
---------------------------------------------------
free energy TOTEN = -11.74597388 eV
energy without entropy = -11.74597388
----------------------------------------- Iteration 2( 18) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.42038E-05 rms(broyden)= 0.41870E-05
rms(prec ) = 0.43861E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4174
3.5526 2.9231 2.6160 2.3321 1.7779 1.4330 1.4330 1.1009 1.1009 0.9851
0.8234 0.6641 0.6104 0.6104 0.5404 0.1756
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30698171
-V(xc)+E(xc) XCENC = 1.39715705
PAW double counting = 5.34093852 -5.33539353
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.84167909
---------------------------------------------------
free energy TOTEN = -11.74595876 eV
energy without entropy = -11.74595876
----------------------------------------- Iteration 2( 19) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.40840E-05 rms(broyden)= 0.40806E-05
rms(prec ) = 0.43127E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3708
3.6316 2.9348 2.5818 2.3348 1.7707 1.4615 1.4615 1.1097 1.1097 0.9757
0.8233 0.7100 0.7100 0.6660 0.5609 0.3281 0.1343
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30698178
-V(xc)+E(xc) XCENC = 1.39715735
PAW double counting = 5.34094049 -5.33539552
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.84169738
---------------------------------------------------
free energy TOTEN = -11.74597685 eV
energy without entropy = -11.74597685
----------------------------------------- Iteration 2( 20) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.35827E-05 rms(broyden)= 0.35800E-05
rms(prec ) = 0.36907E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3250
3.6160 2.9397 2.5898 2.3272 1.7624 1.4638 1.4638 1.1762 1.0779 0.9971
0.8021 0.8021 0.8257 0.6649 0.5436 0.3343 0.3343 0.1296
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30698180
-V(xc)+E(xc) XCENC = 1.39715777
PAW double counting = 5.34094946 -5.33540453
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.84168152
---------------------------------------------------
free energy TOTEN = -11.74596061 eV
energy without entropy = -11.74596061
----------------------------------------- Iteration 2( 21) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.39807E-05 rms(broyden)= 0.39790E-05
rms(prec ) = 0.41128E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2875
3.6602 2.9492 2.5789 2.3381 1.8004 1.4347 1.4347 0.9470 0.9470 1.1285
1.1285 1.0018 0.8284 0.6657 0.5476 0.3873 0.3873 0.1147 0.1828
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30698177
-V(xc)+E(xc) XCENC = 1.39715782
PAW double counting = 5.34095076 -5.33540584
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.84169099
---------------------------------------------------
free energy TOTEN = -11.74597001 eV
energy without entropy = -11.74597001
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 2 : 0.000 24.543 -0.005
dielectric tensor component 2 : 0.000 9.744 -0.002
--------------------------------------------------------------------------------------------------------
PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (e Angst)
-----------------------------------------------------------------------------
-0.08596 0.00796 -0.00774 ( 0.00246 0.00107 0.00084)
0.00796 0.26033 -0.17086 ( 0.00107 -0.03802 0.01241)
-0.00777 -0.17086 -0.24464 ( 0.00084 0.01241 0.00380)
PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (C/m^2)
-----------------------------------------------------------------------------
-0.00271 0.00025 -0.00024
0.00025 0.00821 -0.00539
-0.00025 -0.00539 -0.00772
POSITION DIRECTION 2 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.51317 5.36919 5.56779 0.07467 -2.13595 -0.00308 ( 0.82155 6.00000)
2.07020 4.67217 2.03869 0.07450 -2.14358 0.00306 ( 0.82155 6.00000)
5.65357 0.34851 1.49040 -0.05770 -2.10358 0.00857 ( 0.82212 6.00000)
5.09654 9.69285 5.01949 -0.06143 -2.16504 0.00502 ( 0.82129 6.00000)
5.65357 4.67217 1.49040 0.07281 -2.14591 0.00171 ( 0.82155 6.00000)
5.09654 5.36919 5.01949 0.07343 -2.13951 -0.00326 ( 0.82155 6.00000)
1.51317 9.69285 5.56779 -0.08529 -2.17692 -0.00508 ( 0.82114 6.00000)
2.07020 0.34851 2.03869 -0.08882 -2.11678 -0.00368 ( 0.82188 6.00000)
7.11856 2.51034 3.98833 -0.00588 -6.40607 -0.06277 ( 0.82217 6.00000)
3.63155 7.53102 0.45924 -0.00872 -6.45588 -0.02533 ( 0.82227 6.00000)
0.04818 7.53102 3.06986 0.00438 -6.48802 0.07271 ( 0.82238 6.00000)
3.53519 2.51034 6.59895 0.00869 -6.45376 0.02580 ( 0.82230 6.00000)
0.00000 0.00000 3.46909 -0.06365 8.03319 0.81851 ( -0.29142 12.00000)
3.58337 0.00000 0.00000 -0.06474 8.05252 -0.83176 ( -0.29210 12.00000)
0.00000 5.02068 3.52909 0.06362 8.04645 -0.82927 ( -0.29207 12.00000)
3.58337 5.02068 0.00000 0.06355 8.05312 0.82917 ( -0.29209 12.00000)
0.35256 2.51034 0.08055 -0.01068 2.71291 0.00945 ( 1.67340 10.00000)
3.23081 7.53102 3.60964 -0.00378 2.69040 0.01545 ( 1.67380 10.00000)
6.81418 7.53102 6.97764 0.01059 2.68759 -0.01036 ( 1.67390 10.00000)
3.93593 2.51034 3.44855 0.00457 2.71022 -0.01484 ( 1.67343 10.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): 0.00012 0.05539 0.00002
--------------------------------------------------------------------------------------------------------
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 = -11.37104571
---------------------------------------------------
free energy TOTEN = -11.37104571 eV
energy without entropy = -11.37104571
----------------------------------------- Iteration 3( 2) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.60470E+00 rms(broyden)= 0.60439E+00
rms(prec ) = 0.81475E+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 = -12.96047756
---------------------------------------------------
free energy TOTEN = -12.96047756 eV
energy without entropy = -12.96047756
----------------------------------------- Iteration 3( 3) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.30017E+00 rms(broyden)= 0.30014E+00
rms(prec ) = 0.37930E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6654
1.6654
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.36540796
-V(xc)+E(xc) XCENC = 0.24844392
PAW double counting = 1.44855147 -1.44954077
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.78518375
---------------------------------------------------
free energy TOTEN = -11.90313709 eV
energy without entropy = -11.90313709
----------------------------------------- Iteration 3( 4) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.11235E+00 rms(broyden)= 0.11230E+00
rms(prec ) = 0.13234E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6785
1.3077 2.0494
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.02813268
-V(xc)+E(xc) XCENC = 0.84051802
PAW double counting = 4.76454908 -4.76290825
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.44149942
---------------------------------------------------
free energy TOTEN = -11.62747325 eV
energy without entropy = -11.62747325
----------------------------------------- Iteration 3( 5) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.43442E-01 rms(broyden)= 0.43417E-01
rms(prec ) = 0.51520E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5931
1.0690 2.1728 1.5376
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.20363658
-V(xc)+E(xc) XCENC = 1.14506778
PAW double counting = 5.98884769 -5.98458172
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.45231138
---------------------------------------------------
free energy TOTEN = -11.50661422 eV
energy without entropy = -11.50661422
----------------------------------------- Iteration 3( 6) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.18786E-01 rms(broyden)= 0.18758E-01
rms(prec ) = 0.20905E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6216
2.1285 2.1285 0.9618 1.2673
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.27771765
-V(xc)+E(xc) XCENC = 1.29342222
PAW double counting = 6.03022117 -6.02493752
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.50211693
---------------------------------------------------
free energy TOTEN = -11.48112871 eV
energy without entropy = -11.48112871
----------------------------------------- Iteration 3( 7) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.81045E-02 rms(broyden)= 0.80885E-02
rms(prec ) = 0.90696E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6617
2.7125 2.1922 1.4182 1.1490 0.8367
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.29928571
-V(xc)+E(xc) XCENC = 1.34019106
PAW double counting = 5.74151663 -5.73610527
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.50634106
---------------------------------------------------
free energy TOTEN = -11.46002436 eV
energy without entropy = -11.46002436
----------------------------------------- Iteration 3( 8) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.23625E-02 rms(broyden)= 0.23538E-02
rms(prec ) = 0.26191E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6374
2.8726 2.4151 1.5549 1.1377 1.0595 0.7848
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31567725
-V(xc)+E(xc) XCENC = 1.37094518
PAW double counting = 5.56329458 -5.55785059
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.51641412
---------------------------------------------------
free energy TOTEN = -11.45570219 eV
energy without entropy = -11.45570219
----------------------------------------- Iteration 3( 9) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.62656E-03 rms(broyden)= 0.62016E-03
rms(prec ) = 0.73363E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5870
3.0112 2.3248 1.7214 1.3340 1.1315 0.8790 0.7073
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31850568
-V(xc)+E(xc) XCENC = 1.37536327
PAW double counting = 5.50467717 -5.49926803
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.51625080
---------------------------------------------------
free energy TOTEN = -11.45398408 eV
energy without entropy = -11.45398408
----------------------------------------- Iteration 3( 10) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.27820E-03 rms(broyden)= 0.27610E-03
rms(prec ) = 0.30641E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5637
3.0531 2.3576 1.9561 1.3691 1.2190 0.9229 0.9229 0.7088
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31926222
-V(xc)+E(xc) XCENC = 1.37686735
PAW double counting = 5.50207786 -5.49667086
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.51624178
---------------------------------------------------
free energy TOTEN = -11.45322966 eV
energy without entropy = -11.45322966
----------------------------------------- Iteration 3( 11) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.21285E-03 rms(broyden)= 0.21233E-03
rms(prec ) = 0.23367E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6330
3.0680 2.5427 2.5427 1.5800 1.3990 1.0904 1.0063 0.8224 0.6454
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31926580
-V(xc)+E(xc) XCENC = 1.37697921
PAW double counting = 5.50232786 -5.49692375
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.51655449
---------------------------------------------------
free energy TOTEN = -11.45343697 eV
energy without entropy = -11.45343697
----------------------------------------- Iteration 3( 12) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.70337E-04 rms(broyden)= 0.70068E-04
rms(prec ) = 0.78317E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5844
3.1780 2.5418 2.5418 1.6613 1.4609 1.0642 1.0642 0.8735 0.8126 0.6453
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31917399
-V(xc)+E(xc) XCENC = 1.37697436
PAW double counting = 5.50816320 -5.50275822
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.51661387
---------------------------------------------------
free energy TOTEN = -11.45340852 eV
energy without entropy = -11.45340852
----------------------------------------- Iteration 3( 13) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.28119E-04 rms(broyden)= 0.27967E-04
rms(prec ) = 0.30574E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5556
3.2856 2.7074 2.4747 1.7211 1.4661 1.0953 1.0953 1.0662 0.8501 0.7319
0.6183
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31916679
-V(xc)+E(xc) XCENC = 1.37698481
PAW double counting = 5.50706355 -5.50166001
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.51672412
---------------------------------------------------
free energy TOTEN = -11.45350256 eV
energy without entropy = -11.45350256
----------------------------------------- Iteration 3( 14) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.15633E-04 rms(broyden)= 0.15564E-04
rms(prec ) = 0.16825E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5562
3.4391 2.8108 2.4794 1.9029 1.5940 1.3785 1.0889 1.0889 0.9131 0.8286
0.6510 0.4994
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31915040
-V(xc)+E(xc) XCENC = 1.37697528
PAW double counting = 5.50759606 -5.50219268
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.51654656
---------------------------------------------------
free energy TOTEN = -11.45331830 eV
energy without entropy = -11.45331830
----------------------------------------- Iteration 3( 15) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.84431E-05 rms(broyden)= 0.83727E-05
rms(prec ) = 0.88849E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5491
3.5964 2.8694 2.4028 2.3558 1.6707 1.3713 1.2151 1.0081 1.0081 0.8318
0.7619 0.6374 0.4093
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31914768
-V(xc)+E(xc) XCENC = 1.37697120
PAW double counting = 5.50775644 -5.50235318
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.51689292
---------------------------------------------------
free energy TOTEN = -11.45366615 eV
energy without entropy = -11.45366615
----------------------------------------- Iteration 3( 16) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.74365E-05 rms(broyden)= 0.74025E-05
rms(prec ) = 0.77652E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4875
3.5263 2.8510 2.5487 2.3535 1.6242 1.3645 1.1684 1.0425 1.0425 0.8781
0.8071 0.6698 0.6037 0.3440
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31914824
-V(xc)+E(xc) XCENC = 1.37696897
PAW double counting = 5.50771146 -5.50230840
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.51650709
---------------------------------------------------
free energy TOTEN = -11.45328331 eV
energy without entropy = -11.45328331
----------------------------------------- Iteration 3( 17) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.48439E-05 rms(broyden)= 0.48083E-05
rms(prec ) = 0.50882E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4582
3.6443 2.8760 2.5527 2.3690 1.5993 1.3141 1.1865 1.1865 1.1142 0.8726
0.8532 0.8532 0.6479 0.5045 0.2984
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31914667
-V(xc)+E(xc) XCENC = 1.37696715
PAW double counting = 5.50771568 -5.50231262
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.51678950
---------------------------------------------------
free energy TOTEN = -11.45356598 eV
energy without entropy = -11.45356598
----------------------------------------- Iteration 3( 18) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.49873E-05 rms(broyden)= 0.49683E-05
rms(prec ) = 0.52659E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4283
3.8445 2.9144 2.5204 2.3860 1.6400 1.3791 1.3791 1.0579 1.0579 0.9547
0.9547 0.8413 0.6844 0.6132 0.3855 0.2400
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31914653
-V(xc)+E(xc) XCENC = 1.37696777
PAW double counting = 5.50773446 -5.50233146
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.51638026
---------------------------------------------------
free energy TOTEN = -11.45315602 eV
energy without entropy = -11.45315602
----------------------------------------- Iteration 3( 19) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.46554E-05 rms(broyden)= 0.46374E-05
rms(prec ) = 0.47655E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3685
3.7397 2.9031 2.5327 2.3240 1.6104 1.4426 1.2168 1.2168 1.0818 1.0818
0.8366 0.8366 0.6318 0.6396 0.6396 0.3410 0.1891
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31914666
-V(xc)+E(xc) XCENC = 1.37696831
PAW double counting = 5.50774756 -5.50234460
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.51610273
---------------------------------------------------
free energy TOTEN = -11.45287813 eV
energy without entropy = -11.45287813
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 3 : -0.009 -0.005 24.025
dielectric tensor component 3 : -0.003 -0.002 9.559
--------------------------------------------------------------------------------------------------------
PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (e Angst)
-----------------------------------------------------------------------------
0.28886 0.03064 0.22049 ( -0.07894 -0.00011 -0.02021)
0.03064 -0.19994 0.09004 ( -0.00011 -0.00250 0.00951)
0.22047 0.09006 -0.13383 ( -0.02021 0.00951 -0.05171)
PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (C/m^2)
-----------------------------------------------------------------------------
0.00911 0.00097 0.00695
0.00097 -0.00631 0.00284
0.00695 0.00284 -0.00422
POSITION DIRECTION 3 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.51317 5.36919 5.56779 -2.06108 0.05540 -4.14603 ( 0.82155 6.00000)
2.07020 4.67217 2.03869 2.05737 -0.05504 -4.15628 ( 0.82155 6.00000)
5.65357 0.34851 1.49040 -2.11251 -0.00317 -4.12275 ( 0.82212 6.00000)
5.09654 9.69285 5.01949 1.97297 0.02343 -4.17721 ( 0.82129 6.00000)
5.65357 4.67217 1.49040 -2.06287 0.04834 -4.15529 ( 0.82155 6.00000)
5.09654 5.36919 5.01949 2.06689 -0.04824 -4.14646 ( 0.82155 6.00000)
1.51317 9.69285 5.56779 -1.99021 -0.10160 -4.11750 ( 0.82114 6.00000)
2.07020 0.34851 2.03869 2.13954 0.08051 -4.07532 ( 0.82188 6.00000)
7.11856 2.51034 3.98833 0.02260 -0.02081 -2.23765 ( 0.82217 6.00000)
3.63155 7.53102 0.45924 -0.01822 0.02333 -2.20136 ( 0.82227 6.00000)
0.04818 7.53102 3.06986 0.01696 0.02918 -2.17644 ( 0.82238 6.00000)
3.53519 2.51034 6.59895 -0.01923 -0.02140 -2.21129 ( 0.82230 6.00000)
0.00000 0.00000 3.46909 -0.84371 -1.11406 7.71725 ( -0.29142 12.00000)
3.58337 0.00000 0.00000 0.82864 1.10792 7.74468 ( -0.29210 12.00000)
0.00000 5.02068 3.52909 -0.84977 1.11312 7.79376 ( -0.29207 12.00000)
3.58337 5.02068 0.00000 0.84802 -1.11883 7.79120 ( -0.29209 12.00000)
0.35256 2.51034 0.08055 -0.22542 -0.01031 2.74438 ( 1.67340 10.00000)
3.23081 7.53102 3.60964 0.22564 0.03895 2.73635 ( 1.67380 10.00000)
6.81418 7.53102 6.97764 -0.22046 0.01265 2.70846 ( 1.67390 10.00000)
3.93593 2.51034 3.44855 0.22425 -0.03912 2.72779 ( 1.67343 10.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): -0.00062 0.00025 0.04030
--------------------------------------------------------------------------------------------------------
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)
------------------------------------------------------
9.958751 0.000091 -0.003232
0.000139 9.743595 -0.001699
-0.003141 -0.001684 9.558859
------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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)
------------------------------------------------------
9.958751 0.000091 -0.003232
0.000139 9.743595 -0.001699
-0.003141 -0.001684 9.558859
------------------------------------------------------
PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (e Angst)
XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------
x 0.00039 -0.08514 -0.01281 0.01179 -0.05547 0.26898
y -0.08596 0.26033 -0.24464 0.00796 -0.17086 -0.00774
z 0.28886 -0.19994 -0.13383 0.03064 0.09006 0.22049
PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (C/m^2)
XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------
x 0.00001 -0.00269 -0.00040 0.00037 -0.00175 0.00848
y -0.00271 0.00821 -0.00772 0.00025 -0.00539 -0.00024
z 0.00911 -0.00631 -0.00422 0.00097 0.00284 0.00695
BORN EFFECTIVE CHARGES (including local field effects) (in |e|, cummulative output)
---------------------------------------------------------------------------------
ion 1
1 -4.38711 0.05141 -2.12775
2 0.07466 -2.13872 -0.00309
3 -2.06105 0.05539 -4.14804
ion 2
1 -4.38764 0.05458 2.12691
2 0.07450 -2.14635 0.00306
3 2.05740 -0.05505 -4.15830
ion 3
1 -4.37079 -0.00782 -2.15249
2 -0.05770 -2.10635 0.00857
3 -2.11248 -0.00318 -4.12476
ion 4
1 -4.31070 -0.01502 2.16144
2 -0.06144 -2.16781 0.00502
3 1.97300 0.02342 -4.17923
ion 5
1 -4.39610 0.04644 -2.12978
2 0.07281 -2.14868 0.00171
3 -2.06283 0.04833 -4.15731
ion 6
1 -4.39594 0.04321 2.13114
2 0.07343 -2.14228 -0.00326
3 2.06692 -0.04826 -4.14847
ion 7
1 -4.38451 -0.09097 -2.08647
2 -0.08530 -2.17969 -0.00508
3 -1.99018 -0.10161 -4.11951
ion 8
1 -4.44451 -0.08089 2.08819
2 -0.08883 -2.11955 -0.00368
3 2.13957 0.08049 -4.07733
ion 9
1 -1.96855 0.00089 -0.20420
2 -0.00589 -6.40884 -0.06277
3 0.02263 -0.02082 -2.23966
ion 10
1 -1.95063 0.01830 0.20342
2 -0.00872 -6.45865 -0.02534
3 -0.01819 0.02332 -2.20337
ion 11
1 -1.93505 -0.00122 -0.19920
2 0.00437 -6.49079 0.07271
3 0.01699 0.02917 -2.17845
ion 12
1 -1.95318 -0.01845 0.20322
2 0.00868 -6.45653 0.02580
3 -0.01920 -0.02141 -2.21330
ion 13
1 8.00377 -0.03531 0.65670
2 -0.06366 8.03043 0.81851
3 -0.84368 -1.11407 7.71523
ion 14
1 8.00959 -0.03896 -0.67074
2 -0.06475 8.04975 -0.83176
3 0.82868 1.10790 7.74267
ion 15
1 8.03620 0.03695 0.66566
2 0.06361 8.04368 -0.82928
3 -0.84974 1.11311 7.79174
ion 16
1 8.03429 0.03723 -0.66553
2 0.06355 8.05035 0.82916
3 0.84805 -1.11885 7.78919
ion 17
1 2.68144 -0.02430 -0.21008
2 -0.01069 2.71014 0.00944
3 -0.22539 -0.01033 2.74237
ion 18
1 2.67851 -0.00789 0.21166
2 -0.00378 2.68763 0.01545
3 0.22567 0.03893 2.73434
ion 19
1 2.72144 0.02372 -0.20180
2 0.01058 2.68482 -0.01037
3 -0.22043 0.01264 2.70644
ion 20
1 2.71946 0.00811 0.19970
2 0.00457 2.70745 -0.01484
3 0.22428 -0.03913 2.72577
--------------------------------------------------------------------------------------------------------
volume of typ 1: 10.5 %
volume of typ 2: 10.1 %
volume of typ 3: 25.6 %
total charge
# of ion s p d tot
------------------------------------------
1 1.154 2.111 0.011 3.275
2 1.154 2.111 0.011 3.275
3 1.154 2.117 0.011 3.282
4 1.154 2.106 0.010 3.271
5 1.154 2.111 0.011 3.275
6 1.154 2.111 0.011 3.275
7 1.154 2.105 0.010 3.269
8 1.154 2.115 0.011 3.280
9 1.155 2.114 0.011 3.280
10 1.155 2.115 0.011 3.281
11 1.155 2.117 0.011 3.283
12 1.155 2.115 0.011 3.281
13 2.095 5.990 1.444 9.529
14 2.095 5.990 1.441 9.526
15 2.095 5.990 1.441 9.525
16 2.095 5.990 1.441 9.526
17 2.018 5.842 0.478 8.339
18 2.018 5.842 0.479 8.340
19 2.019 5.842 0.479 8.340
20 2.018 5.842 0.478 8.338
--------------------------------------------------
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): 525.787
User time (sec): 521.401
System time (sec): 4.385
Elapsed time (sec): 538.748
Maximum memory used (kb): 201488.
Average memory used (kb): N/A
Minor page faults: 34758
Major page faults: 64
Voluntary context switches: 191667