vasp.6.3.2 27Jun22 (build Oct 31 2022 01:10:08) complex
MD_VERSION_INFO: Compiled 2022-10-31T00:40:03-UTC in mrdevlin:/home/medea/data/
build/vasp6.3.2/17539/x86_64/src/src/build/std from svn 17539
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2023.07.09 12:16:28
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 = Cs8ZnPb7Br24 (P1) ~ vasp (VASP)
PREC = Accurate
ENCUT = 500.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 300
METAGGA = MBJ
LASPH = .TRUE.
LMIXTAU = .TRUE.
ALGO = Damped
TIME = 0.4
ISPIN = 2
LDAU = .TRUE.
LDAUTYPE = 2
LDAUL = -1 2 -1 -1
LDAUU = 0 10.0 0 0
LDAUJ = 0 0 0 0
LMAXMIX = 4
INIWAV = 1
ISTART = 0
NBANDS = 315
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .TRUE.
ADDGRID = .FALSE.
LELF = .TRUE.
LVTOT = .TRUE.
LVHAR = .TRUE.
ISMEAR = 0
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 2.35 1.25 1.47 1.14
NPAR = 64
POTCAR: PAW_PBE Cs_sv 08Apr2002
POTCAR: PAW_PBE Zn 06Sep2000
POTCAR: PAW_PBE Pb_d 06Sep2000
POTCAR: PAW_PBE Br 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 !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
-----------------------------------------------------------------------------
| |
| 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 Cs_sv 08Apr2002
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
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 5
number of lm-projection operators is LMMAX = 13
POTCAR: PAW_PBE Zn 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= 2 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= 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 = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE Pb_d 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= 2 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= 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 = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE Br 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
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 5
number of lm-projection operators is LMMAX = 13
-----------------------------------------------------------------------------
| |
| ----> 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 Cs_sv 08Apr2002 :
energy of atom 1 EATOM= -555.6835
kinetic energy error for atom= 0.0019 (will be added to EATOM!!)
PAW_PBE Zn 06Sep2000 :
energy of atom 2 EATOM=-1748.8345
kinetic energy error for atom= 0.0029 (will be added to EATOM!!)
PAW_PBE Pb_d 06Sep2000 :
energy of atom 3 EATOM=-1661.6185
kinetic energy error for atom= 0.0047 (will be added to EATOM!!)
PAW_PBE Br 06Sep2000 :
energy of atom 4 EATOM= -368.4488
kinetic energy error for atom= 0.0011 (will be added to EATOM!!)
POSCAR: Cs8ZnPb7Br24 (P1) ~ vasp (VASP)
positions in direct lattice
No initial velocities read in
METAGGA = MBJ LMAXTAU = 6 LMIXTAU = T CMBJ = 1.0000
CMBJA = -0.0120
CMBJB = 1.0230
CMBJE = 0.5000
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 0.008 0.008 0.008- 17 3.98 25 3.98 33 3.98 19 4.11 26 4.11 27 4.11 21 4.11 34 4.11
37 4.11 2 5.62 3 5.62 5 5.62
2 0.008 0.008 0.492- 18 3.98 25 3.98 33 3.98 20 4.11 26 4.11 27 4.11 22 4.11 34 4.11
37 4.11 1 5.62 4 5.62 6 5.62
3 0.008 0.492 0.008- 17 3.98 25 3.98 35 3.98 19 4.11 26 4.11 27 4.11 21 4.11 36 4.11
39 4.11 1 5.62 4 5.62 7 5.62
4 0.008 0.492 0.492- 18 3.98 25 3.98 35 3.98 20 4.11 26 4.11 27 4.11 22 4.11 36 4.11
39 4.11 2 5.62 3 5.62 8 5.62
5 0.492 0.008 0.008- 17 3.98 29 3.98 33 3.98 19 4.11 30 4.11 31 4.11 21 4.11 34 4.11
37 4.11 1 5.62 6 5.62 7 5.62
6 0.492 0.008 0.492- 18 3.98 29 3.98 33 3.98 20 4.11 30 4.11 31 4.11 22 4.11 34 4.11
37 4.11 2 5.62 5 5.62 8 5.62
7 0.492 0.492 0.008- 17 3.98 29 3.98 35 3.98 19 4.11 30 4.11 31 4.11 21 4.11 36 4.11
39 4.11 3 5.62 5 5.62 8 5.62
8 0.492 0.492 0.492- 18 3.98 29 3.98 35 3.98 20 4.11 30 4.11 31 4.11 22 4.11 36 4.11
39 4.11 4 5.62 6 5.62 7 5.62
9 0.250 0.250 0.250- 17 2.65 18 2.65 25 2.65 29 2.65 33 2.65 35 2.65
10 0.250 0.250 0.750- 26 2.89 30 2.89 34 2.89 36 2.89
11 0.250 0.750 0.250- 19 2.89 20 2.89 27 2.89 31 2.89
12 0.250 0.750 0.750- 28 2.89 32 2.89 19 2.91 20 2.91 34 2.91 36 2.91
13 0.750 0.250 0.250- 21 2.89 22 2.89 37 2.89 39 2.89
14 0.750 0.250 0.750- 38 2.89 40 2.89 26 2.91 30 2.91 21 2.91 22 2.91
15 0.750 0.750 0.250- 23 2.89 24 2.89 27 2.91 31 2.91 37 2.91 39 2.91
16 0.750 0.750 0.750- 23 2.91 24 2.91 28 2.91 32 2.91 38 2.91 40 2.91
17 0.250 0.250 0.022- 9 2.65 3 3.98 5 3.98 7 3.98 1 3.98
18 0.250 0.250 0.478- 9 2.65 4 3.98 6 3.98 8 3.98 2 3.98
19 0.250 0.750 0.001- 11 2.89 12 2.91 5 4.11 7 4.11 1 4.11 3 4.11
20 0.250 0.750 0.499- 11 2.89 12 2.91 6 4.11 8 4.11 2 4.11 4 4.11
21 0.750 0.250 0.001- 13 2.89 14 2.91 5 4.11 7 4.11 1 4.11 3 4.11
22 0.750 0.250 0.499- 13 2.89 14 2.91 6 4.11 8 4.11 2 4.11 4 4.11
23 0.750 0.750 0.001- 15 2.89 16 2.91
24 0.750 0.750 0.499- 15 2.89 16 2.91
25 0.022 0.250 0.250- 9 2.65 2 3.98 3 3.98 4 3.98 1 3.98
26 0.001 0.250 0.750- 10 2.89 14 2.91 3 4.11 4 4.11 1 4.11 2 4.11
27 0.001 0.750 0.250- 11 2.89 15 2.91 3 4.11 4 4.11 1 4.11 2 4.11
28 0.001 0.750 0.750- 12 2.89 16 2.91
29 0.478 0.250 0.250- 9 2.65 6 3.98 7 3.98 8 3.98 5 3.98
30 0.499 0.250 0.750- 10 2.89 14 2.91 7 4.11 8 4.11 5 4.11 6 4.11
31 0.499 0.750 0.250- 11 2.89 15 2.91 7 4.11 8 4.11 5 4.11 6 4.11
32 0.499 0.750 0.750- 12 2.89 16 2.91
33 0.250 0.022 0.250- 9 2.65 2 3.98 5 3.98 6 3.98 1 3.98
34 0.250 0.001 0.750- 10 2.89 12 2.91 5 4.11 6 4.11 1 4.11 2 4.11
35 0.250 0.478 0.250- 9 2.65 4 3.98 7 3.98 8 3.98 3 3.98
36 0.250 0.499 0.750- 10 2.89 12 2.91 7 4.11 8 4.11 3 4.11 4 4.11
37 0.750 0.001 0.250- 13 2.89 15 2.91 5 4.11 6 4.11 1 4.11 2 4.11
38 0.750 0.001 0.750- 14 2.89 16 2.91
39 0.750 0.499 0.250- 13 2.89 15 2.91 7 4.11 8 4.11 3 4.11 4 4.11
40 0.750 0.499 0.750- 14 2.89 16 2.91
LATTYP: Found a simple cubic cell.
ALAT = 11.6071740100
Lattice vectors:
A1 = ( 11.6071740100, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 11.6071740100, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 11.6071740100)
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 cubic supercell.
Subroutine GETGRP returns: Found 48 space group operations
(whereof 6 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_3v.
The point group associated with its full space group is O_h .
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 cubic supercell.
Subroutine GETGRP returns: Found 48 space group operations
(whereof 6 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_3v.
The point group associated with its full space group is O_h .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 48 space group operations
(whereof 6 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The overall configuration has the point symmetry C_3v.
The point group associated with its full space group is O_h .
Subroutine INISYM returns: Found 48 space group operations
(whereof 6 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1563.7938
direct lattice vectors reciprocal lattice vectors
11.607174010 0.000000000 0.000000000 0.086153615 0.000000000 0.000000000
0.000000000 11.607174010 0.000000000 0.000000000 0.086153615 0.000000000
0.000000000 0.000000000 11.607174010 0.000000000 0.000000000 0.086153615
length of vectors
11.607174010 11.607174010 11.607174010 0.086153615 0.086153615 0.086153615
position of ions in fractional coordinates (direct lattice)
0.007955700 0.007955700 0.007955700
0.007955700 0.007955700 0.492044300
0.007955700 0.492044300 0.007955700
0.007955700 0.492044300 0.492044300
0.492044300 0.007955700 0.007955700
0.492044300 0.007955700 0.492044300
0.492044300 0.492044300 0.007955700
0.492044300 0.492044300 0.492044300
0.250000000 0.250000000 0.250000000
0.250000000 0.250000000 0.750000000
0.250000000 0.750000000 0.250000000
0.250000000 0.750000000 0.750000000
0.750000000 0.250000000 0.250000000
0.750000000 0.250000000 0.750000000
0.750000000 0.750000000 0.250000000
0.750000000 0.750000000 0.750000000
0.250000000 0.250000000 0.021989250
0.250000000 0.250000000 0.478010750
0.250000000 0.750000000 0.001062350
0.250000000 0.750000000 0.498937650
0.750000000 0.250000000 0.001062350
0.750000000 0.250000000 0.498937650
0.750000000 0.750000000 0.000653690
0.750000000 0.750000000 0.499346310
0.021989250 0.250000000 0.250000000
0.001062350 0.250000000 0.750000000
0.001062350 0.750000000 0.250000000
0.000653690 0.750000000 0.750000000
0.478010750 0.250000000 0.250000000
0.498937650 0.250000000 0.750000000
0.498937650 0.750000000 0.250000000
0.499346310 0.750000000 0.750000000
0.250000000 0.021989250 0.250000000
0.250000000 0.001062350 0.750000000
0.250000000 0.478010750 0.250000000
0.250000000 0.498937650 0.750000000
0.750000000 0.001062350 0.250000000
0.750000000 0.000653690 0.750000000
0.750000000 0.498937650 0.250000000
0.750000000 0.499346310 0.750000000
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
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.043076807 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.043076807 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.043076807 0.000000000 0.000000000 0.500000000
Length of vectors
0.043076807 0.043076807 0.043076807
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 3.000000
0.500000 0.500000 0.000000 3.000000
0.500000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.043077 0.000000 0.000000 3.000000
0.043077 0.043077 0.000000 3.000000
0.043077 0.043077 0.043077 1.000000
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| The number of bands has been changed from the values supplied in |
| the INCAR file. This is a result of running the parallel version. |
| The orbitals not found in the WAVECAR file will be initialized with |
| random numbers, which is usually adequate. For correlated |
| calculations, however, you should redo the groundstate calculation. |
| I found NBANDS = 315. Now, NBANDS = 320. |
| |
-----------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 320
number of dos NEDOS = 301 number of ions NIONS = 40
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 729000
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 24947
dimension x,y,z NGX = 90 NGY = 90 NGZ = 90
dimension x,y,z NGXF= 180 NGYF= 180 NGZF= 180
support grid NGXF= 180 NGYF= 180 NGZF= 180
ions per type = 8 1 7 24
NGX,Y,Z is equivalent to a cutoff of 12.89, 12.89, 12.89 a.u.
NGXF,Y,Z is equivalent to a cutoff of 25.78, 25.78, 25.78 a.u.
SYSTEM = Cs8ZnPb7Br24 (P1) ~ vasp (VASP)
POSCAR = Cs8ZnPb7Br24 (P1) ~ vasp (VASP)
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = accura 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 = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = T aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 500.0 eV 36.75 Ry 6.06 a.u. 21.16 21.16 21.16*2*pi/ulx,y,z
ENINI = 500.0 initial cutoff
ENAUG = 575.9 eV augmentation charge cutoff
NELM = 300; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 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 = 4 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 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= -0.308E-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 = 132.90 65.39207.20 79.90
Ionic Valenz
ZVAL = 9.00 12.00 14.00 7.00
Atomic Wigner-Seitz radii
RWIGS = 2.35 1.25 1.47 1.14
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 350.0000 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 = 53 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 = 0.78E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 39.09 263.83
Fermi-wavevector in a.u.,A,eV,Ry = 0.993965 1.878321 13.442095 0.987966
Thomas-Fermi vector in A = 2.125883
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = T write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = T write LOCPOT, Hartree potential only
LELF = T 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
LDA+U is selected, type is set to LDAUTYPE = 2
angular momentum for each species LDAUL = -1 2 -1 -1
U (eV) for each species LDAUU = 0.0 10.0 0.0 0.0
J (eV) for each species LDAUJ = 0.0 0.0 0.0 0.0
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= F 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
spin polarized calculation
Conjugate gradient for all bands (Freysoldt, et al. PRB 79, 241103 (2009))
perform sub-space diagonalisation
before 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 145
reciprocal scheme for non local part
use partial core corrections
no Harris-corrections to forces
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Gauss-broadening in eV SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 500.00
volume of cell : 1563.79
direct lattice vectors reciprocal lattice vectors
11.607174010 0.000000000 0.000000000 0.086153615 0.000000000 0.000000000
0.000000000 11.607174010 0.000000000 0.000000000 0.086153615 0.000000000
0.000000000 0.000000000 11.607174010 0.000000000 0.000000000 0.086153615
length of vectors
11.607174010 11.607174010 11.607174010 0.086153615 0.086153615 0.086153615
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.04307681 0.00000000 0.00000000 0.375
0.04307681 0.04307681 0.00000000 0.375
0.04307681 0.04307681 0.04307681 0.125
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.375
0.50000000 0.50000000 0.00000000 0.375
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.00795570 0.00795570 0.00795570
0.00795570 0.00795570 0.49204430
0.00795570 0.49204430 0.00795570
0.00795570 0.49204430 0.49204430
0.49204430 0.00795570 0.00795570
0.49204430 0.00795570 0.49204430
0.49204430 0.49204430 0.00795570
0.49204430 0.49204430 0.49204430
0.25000000 0.25000000 0.25000000
0.25000000 0.25000000 0.75000000
0.25000000 0.75000000 0.25000000
0.25000000 0.75000000 0.75000000
0.75000000 0.25000000 0.25000000
0.75000000 0.25000000 0.75000000
0.75000000 0.75000000 0.25000000
0.75000000 0.75000000 0.75000000
0.25000000 0.25000000 0.02198925
0.25000000 0.25000000 0.47801075
0.25000000 0.75000000 0.00106235
0.25000000 0.75000000 0.49893765
0.75000000 0.25000000 0.00106235
0.75000000 0.25000000 0.49893765
0.75000000 0.75000000 0.00065369
0.75000000 0.75000000 0.49934631
0.02198925 0.25000000 0.25000000
0.00106235 0.25000000 0.75000000
0.00106235 0.75000000 0.25000000
0.00065369 0.75000000 0.75000000
0.47801075 0.25000000 0.25000000
0.49893765 0.25000000 0.75000000
0.49893765 0.75000000 0.25000000
0.49934631 0.75000000 0.75000000
0.25000000 0.02198925 0.25000000
0.25000000 0.00106235 0.75000000
0.25000000 0.47801075 0.25000000
0.25000000 0.49893765 0.75000000
0.75000000 0.00106235 0.25000000
0.75000000 0.00065369 0.75000000
0.75000000 0.49893765 0.25000000
0.75000000 0.49934631 0.75000000
position of ions in cartesian coordinates (Angst):
0.09234319 0.09234319 0.09234319
0.09234319 0.09234319 5.71124381
0.09234319 5.71124381 0.09234319
0.09234319 5.71124381 5.71124381
5.71124381 0.09234319 0.09234319
5.71124381 0.09234319 5.71124381
5.71124381 5.71124381 0.09234319
5.71124381 5.71124381 5.71124381
2.90179350 2.90179350 2.90179350
2.90179350 2.90179350 8.70538051
2.90179350 8.70538051 2.90179350
2.90179350 8.70538051 8.70538051
8.70538051 2.90179350 2.90179350
8.70538051 2.90179350 8.70538051
8.70538051 8.70538051 2.90179350
8.70538051 8.70538051 8.70538051
2.90179350 2.90179350 0.25523305
2.90179350 2.90179350 5.54835395
2.90179350 8.70538051 0.01233088
2.90179350 8.70538051 5.79125612
8.70538051 2.90179350 0.01233088
8.70538051 2.90179350 5.79125612
8.70538051 8.70538051 0.00758749
8.70538051 8.70538051 5.79599951
0.25523305 2.90179350 2.90179350
0.01233088 2.90179350 8.70538051
0.01233088 8.70538051 2.90179350
0.00758749 8.70538051 8.70538051
5.54835395 2.90179350 2.90179350
5.79125612 2.90179350 8.70538051
5.79125612 8.70538051 2.90179350
5.79599951 8.70538051 8.70538051
2.90179350 0.25523305 2.90179350
2.90179350 0.01233088 8.70538051
2.90179350 5.54835395 2.90179350
2.90179350 5.79125612 8.70538051
8.70538051 0.01233088 2.90179350
8.70538051 0.00758749 8.70538051
8.70538051 5.79125612 2.90179350
8.70538051 5.79599951 8.70538051
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 39607
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 39714
k-point 3 : 0.5000 0.5000 0.0000 plane waves: 39780
k-point 4 : 0.5000 0.5000 0.5000 plane waves: 39624
maximum and minimum number of plane-waves per node : 39780 39607
maximum number of plane-waves: 39780
maximum index in each direction:
IXMAX= 21 IYMAX= 21 IZMAX= 21
IXMIN= -21 IYMIN= -21 IZMIN= -21
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
NGX is ok and might be reduce to 90
NGY is ok and might be reduce to 90
NGZ is ok and might be reduce to 90
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 348466. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 117194. kBytes
fftplans : 6269. kBytes
grid : 116224. kBytes
one-center: 1244. kBytes
wavefun : 77535. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 43 NGY = 43 NGZ = 43
(NGX =180 NGY =180 NGZ =180)
gives a total of 79507 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 350.0000000 magnetization 40.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 956 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.153
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
--------------------------------------- Iteration 1( 1) ---------------------------------------
CMBJ = 1.0000
--------------------------------------------
eigenvalue-minimisations : 5632
total energy-change (2. order) : 0.2253456E+05 (-0.1361962E+05)
number of electron 350.0000000 magnetization 40.0000000
augmentation part 350.0000000 magnetization 40.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 920.95430958
Ewald energy TEWEN = -18097.27548761
-Hartree energ DENC = -7724.42546725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -388.60394826
PAW double counting = 22157.60695327 -6905.95895166
entropy T*S EENTRO = -0.02117032
eigenvalues EBANDS = 5903.95767891
atomic energy EATOM = 26668.32567059
---------------------------------------------------
free energy TOTEN = 22534.55958725 eV
energy without entropy = 22534.58075758 energy(sigma->0) = 22534.57017242
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9728
total energy-change (2. order) :-0.2628100E+04 (-0.2471084E+04)
number of electron 350.0000000 magnetization 40.0000000
augmentation part 350.0000000 magnetization 40.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 920.95430958
Ewald energy TEWEN = -18097.27548761
-Hartree energ DENC = -7724.42546725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -388.60394826
PAW double counting = 22157.60695327 -6905.95895166
entropy T*S EENTRO = -0.02483210
eigenvalues EBANDS = 3275.86110847
atomic energy EATOM = 26668.32567059
---------------------------------------------------
free energy TOTEN = 19906.45935503 eV
energy without entropy = 19906.48418714 energy(sigma->0) = 19906.47177109
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9216
total energy-change (2. order) :-0.6625624E+03 (-0.6133303E+03)
number of electron 350.0000000 magnetization 40.0000000
augmentation part 350.0000000 magnetization 40.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 920.95430958
Ewald energy TEWEN = -18097.27548761
-Hartree energ DENC = -7724.42546725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -388.60394826
PAW double counting = 22157.60695327 -6905.95895166
entropy T*S EENTRO = -0.02553959
eigenvalues EBANDS = 2613.29938888
atomic energy EATOM = 26668.32567059
---------------------------------------------------
free energy TOTEN = 19243.89692795 eV
energy without entropy = 19243.92246755 energy(sigma->0) = 19243.90969775
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9344
total energy-change (2. order) :-0.1570110E+03 (-0.1502031E+03)
number of electron 350.0000000 magnetization 40.0000000
augmentation part 350.0000000 magnetization 40.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 920.95430958
Ewald energy TEWEN = -18097.27548761
-Hartree energ DENC = -7724.42546725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -388.60394826
PAW double counting = 22157.60695327 -6905.95895166
entropy T*S EENTRO = -0.02214681
eigenvalues EBANDS = 2456.28495137
atomic energy EATOM = 26668.32567059
---------------------------------------------------
free energy TOTEN = 19086.88588322 eV
energy without entropy = 19086.90803003 energy(sigma->0) = 19086.89695663
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10240
total energy-change (2. order) :-0.4615056E+02 (-0.4469978E+02)
number of electron 349.9999962 magnetization -1.3292500
augmentation part 38.6697457 magnetization 1.9109556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 920.95430958
Ewald energy TEWEN = -18097.27548761
-Hartree energ DENC = -7724.42546725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -388.60394826
PAW double counting = 22157.60695327 -6905.95895166
entropy T*S EENTRO = -0.01993077
eigenvalues EBANDS = 2410.13217853
atomic energy EATOM = 26668.32567059
---------------------------------------------------
free energy TOTEN = 19040.73532643 eV
energy without entropy = 19040.75525720 energy(sigma->0) = 19040.74529181
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3618817E+04 (-0.9688870E+03)
number of electron 349.9999976 magnetization -0.8060908
augmentation part 21.4250972 magnetization 2.1145008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 920.95430958
Ewald energy TEWEN = -18097.27548761
-Hartree energ DENC = -6967.02501144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1382.18488371
PAW double counting = 174420.49162851 -158530.45790582
entropy T*S EENTRO = -0.01632353
eigenvalues EBANDS = -1610.89036267
atomic energy EATOM = 26668.32567059
---------------------------------------------------
free energy TOTEN = 15421.91802667 eV
energy without entropy = 15421.93435021 energy(sigma->0) = 15421.92618844
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
CMBJ = 1.0493
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6822026E+03 (-0.4557362E+03)
number of electron 349.9999989 magnetization -0.7514495
augmentation part 7.1187736 magnetization 1.7488088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 920.95430958
Ewald energy TEWEN = -18097.27548761
-Hartree energ DENC = -6807.16428455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 26.02965603
PAW double counting = 118729.69666426 -103164.50136164
entropy T*S EENTRO = -0.00518210
eigenvalues EBANDS = -3536.33338968
atomic energy EATOM = 26668.32567059
---------------------------------------------------
free energy TOTEN = 14739.71545345 eV
energy without entropy = 14739.72063555 energy(sigma->0) = 14739.71804450
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
CMBJ = 1.1787
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2641310E+03 (-0.1646942E+03)
number of electron 349.9999993 magnetization -0.0318553
augmentation part 2.6347798 magnetization 1.0254863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 920.95430958
Ewald energy TEWEN = -18097.27548761
-Hartree energ DENC = -7389.42174470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 66.43198329
PAW double counting = 48972.20062793 -33564.66734548
entropy T*S EENTRO = -0.00188574
eigenvalues EBANDS = -3100.95835357
atomic energy EATOM = 26668.32567059
---------------------------------------------------
free energy TOTEN = 14475.58447793 eV
energy without entropy = 14475.58636367 energy(sigma->0) = 14475.58542080
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
CMBJ = 1.2552
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.8537686E+02 (-0.6021245E+02)
number of electron 349.9999994 magnetization -0.2314118
augmentation part -0.1366206 magnetization 0.5775316
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 920.95430958
Ewald energy TEWEN = -18097.27548761
-Hartree energ DENC = -8018.94737445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.69876190
PAW double counting = 30385.16915755 -15117.69614764
entropy T*S EENTRO = -0.00132001
eigenvalues EBANDS = -2488.01938821
atomic energy EATOM = 26668.32567059
---------------------------------------------------
free energy TOTEN = 14390.20761598 eV
energy without entropy = 14390.20893598 energy(sigma->0) = 14390.20827598
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
CMBJ = 1.2756
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4642460E+02 (-0.1852188E+02)
number of electron 349.9999994 magnetization -0.0000000
augmentation part -1.1093494 magnetization 0.2684012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 920.95430958
Ewald energy TEWEN = -18097.27548761
-Hartree energ DENC = -7947.53150190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 147.85219755
PAW double counting = 26792.83008616 -11563.23615593
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -2578.13478444
atomic energy EATOM = 26668.32567059
---------------------------------------------------
free energy TOTEN = 14343.78301400 eV
energy without entropy = 14343.78301400 energy(sigma->0) = 14343.78301400
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
CMBJ = 1.2654
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1542650E+02 (-0.7729572E+01)
number of electron 349.9999994 magnetization -0.0000000
augmentation part -0.5942758 magnetization 0.1440410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 920.95430958
Ewald energy TEWEN = -18097.27548761
-Hartree energ DENC = -7779.18040490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 147.28440998
PAW double counting = 25966.39833689 -10723.29434672
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -2774.85597595
atomic energy EATOM = 26668.32567059
---------------------------------------------------
free energy TOTEN = 14328.35651188 eV
energy without entropy = 14328.35651188 energy(sigma->0) = 14328.35651188
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
CMBJ = 1.2680
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1553363E+01 (-0.4530680E+01)
number of electron 349.9999994 magnetization -0.0000000
augmentation part -0.3402484 magnetization 0.0899694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 920.95430958
Ewald energy TEWEN = -18097.27548761
-Hartree energ DENC = -7805.87021720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 143.14284664
PAW double counting = 26081.08396670 -10828.00523563
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -2755.55270383
atomic energy EATOM = 26668.32567059
---------------------------------------------------
free energy TOTEN = 14326.80314925 eV
energy without entropy = 14326.80314925 energy(sigma->0) = 14326.80314925
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
CMBJ = 1.2857
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2303835E+01 (-0.1983328E+01)
number of electron 349.9999994 magnetization -0.0000000
augmentation part -0.4614647 magnetization 0.0712773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 920.95430958
Ewald energy TEWEN = -18097.27548761
-Hartree energ DENC = -7866.62286669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 130.39380611
PAW double counting = 26504.74559748 -11257.91129571
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -2673.50274908
atomic energy EATOM = 26668.32567059
---------------------------------------------------
free energy TOTEN = 14329.10698467 eV
energy without entropy = 14329.10698467 energy(sigma->0) = 14329.10698467
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
CMBJ = 1.3033
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2124132E+01 (-0.7273577E+00)
number of electron 349.9999994 magnetization -0.0000000
augmentation part -0.4778685 magnetization 0.0649512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 920.95430958
Ewald energy TEWEN = -18097.27548761
-Hartree energ DENC = -7885.56583826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 115.95503541
PAW double counting = 26961.22136983 -11723.27257840
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -2629.11136399
atomic energy EATOM = 26668.32567059
---------------------------------------------------
free energy TOTEN = 14331.23111715 eV
energy without entropy = 14331.23111715 energy(sigma->0) = 14331.23111715
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
CMBJ = 1.3128
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1463799E+01 (-0.3365606E+00)
number of electron 349.9999994 magnetization -0.0000000
augmentation part -0.3455881 magnetization 0.0593736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 920.95430958
Ewald energy TEWEN = -18097.27548761
-Hartree energ DENC = -7888.55525874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.09923112
PAW double counting = 27372.35534066 -12137.19156581
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -2612.01732336
atomic energy EATOM = 26668.32567059
---------------------------------------------------
free energy TOTEN = 14332.69491645 eV
energy without entropy = 14332.69491645 energy(sigma->0) = 14332.69491645
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
CMBJ = 1.3154
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.9243634E+00 (-0.1381155E+00)
number of electron 349.9999993 magnetization -0.0000000
augmentation part -0.2558706 magnetization 0.0508712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 920.95430958
Ewald energy TEWEN = -18097.27548761
-Hartree energ DENC = -7892.88910030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.88201684
PAW double counting = 27693.83910057 -12457.29622125
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -2603.92100856
atomic energy EATOM = 26668.32567059
---------------------------------------------------
free energy TOTEN = 14333.61927986 eV
energy without entropy = 14333.61927986 energy(sigma->0) = 14333.61927986
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
CMBJ = 1.3151
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.4687007E+00 (-0.4966509E-01)
number of electron 349.9999993 magnetization -0.0000000
augmentation part -0.2596377 magnetization 0.0410039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 920.95430958
Ewald energy TEWEN = -18097.27548761
-Hartree energ DENC = -7895.25983804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.01172731
PAW double counting = 27896.28742331 -12658.46990985
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -2601.48591471
atomic energy EATOM = 26668.32567059
---------------------------------------------------
free energy TOTEN = 14334.08798059 eV
energy without entropy = 14334.08798059 energy(sigma->0) = 14334.08798059
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
CMBJ = 1.3149
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1600809E+00 (-0.2232577E-01)
number of electron 349.9999993 magnetization -0.0000000
augmentation part -0.2952879 magnetization 0.0320049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 920.95430958
Ewald energy TEWEN = -18097.27548761
-Hartree energ DENC = -7894.97203210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 100.98584196
PAW double counting = 27990.90613659 -12753.18748481
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -2601.48889273
atomic energy EATOM = 26668.32567059
---------------------------------------------------
free energy TOTEN = 14334.24806146 eV
energy without entropy = 14334.24806146 energy(sigma->0) = 14334.24806146
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
CMBJ = 1.3156
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.8195079E-01 (-0.1115233E-01)
number of electron 349.9999993 magnetization -0.0000000
augmentation part -0.3168682 magnetization 0.0248500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 920.95430958
Ewald energy TEWEN = -18097.27548761
-Hartree energ DENC = -7895.22102585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 100.61374278
PAW double counting = 28018.32482391 -12781.35387453
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -2600.03814663
atomic energy EATOM = 26668.32567059
---------------------------------------------------
free energy TOTEN = 14334.33001226 eV
energy without entropy = 14334.33001226 energy(sigma->0) = 14334.33001226
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
CMBJ = 1.3168
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1166143E+00 (-0.5683282E-02)
number of electron 349.9999993 magnetization -0.0000000
augmentation part -0.3217083 magnetization 0.0194502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 920.95430958
Ewald energy TEWEN = -18097.27548761
-Hartree energ DENC = -7897.07214966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 99.83356303
PAW double counting = 28018.65233920 -12782.35722976
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -2596.61438877
atomic energy EATOM = 26668.32567059
---------------------------------------------------
free energy TOTEN = 14334.44662661 eV
energy without entropy = 14334.44662661 energy(sigma->0) = 14334.44662661
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
CMBJ = 1.3180
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1393611E+00 (-0.2864167E-02)
number of electron 349.9999993 magnetization -0.0000000
augmentation part -0.3204584 magnetization 0.0153961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 920.95430958
Ewald energy TEWEN = -18097.27548761
-Hartree energ DENC = -7899.22251754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 98.97536167
PAW double counting = 28016.00781817 -12780.13212067
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -2593.04704652
atomic energy EATOM = 26668.32567059
---------------------------------------------------
free energy TOTEN = 14334.58598767 eV
energy without entropy = 14334.58598767 energy(sigma->0) = 14334.58598767
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
CMBJ = 1.3189
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1252727E+00 (-0.1638441E-02)
number of electron 349.9999993 magnetization -0.0000000
augmentation part -0.3181526 magnetization 0.0122802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 920.95430958
Ewald energy TEWEN = -18097.27548761
-Hartree energ DENC = -7900.57271548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 98.28069546
PAW double counting = 28019.48011586 -12783.83283845
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -2590.64848963
atomic energy EATOM = 26668.32567059
---------------------------------------------------
free energy TOTEN = 14334.71126033 eV
energy without entropy = 14334.71126033 energy(sigma->0) = 14334.71126033
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
CMBJ = 1.3194
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.9906947E-01 (-0.9650713E-03)
number of electron 349.9999993 magnetization -0.0000000
augmentation part -0.3151599 magnetization 0.0098281
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 920.95430958
Ewald energy TEWEN = -18097.27548761
-Hartree energ DENC = -7901.14863006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 97.80414915
PAW double counting = 28029.38687533 -12793.85174017
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -2589.38481702
atomic energy EATOM = 26668.32567059
---------------------------------------------------
free energy TOTEN = 14334.81032979 eV
energy without entropy = 14334.81032979 energy(sigma->0) = 14334.81032979
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
CMBJ = 1.3197
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.7788824E-01 (-0.5544885E-03)
number of electron 349.9999993 magnetization -0.0000000
augmentation part -0.3118325 magnetization 0.0078751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 920.95430958
Ewald energy TEWEN = -18097.27548761
-Hartree energ DENC = -7901.42846945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 97.49335282
PAW double counting = 28042.60412407 -12807.11078833
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -2588.67449365
atomic energy EATOM = 26668.32567059
---------------------------------------------------
free energy TOTEN = 14334.88821803 eV
energy without entropy = 14334.88821803 energy(sigma->0) = 14334.88821803
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
CMBJ = 1.3199
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.6190165E-01 (-0.3089798E-03)
number of electron 349.9999993 magnetization -0.0000000
augmentation part -0.3091228 magnetization 0.0062817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 920.95430958
Ewald energy TEWEN = -18097.27548761
-Hartree energ DENC = -7901.69437583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 97.27827709
PAW double counting = 28055.61528469 -12820.13281153
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -2588.12074730
atomic energy EATOM = 26668.32567059
---------------------------------------------------
free energy TOTEN = 14334.95011968 eV
energy without entropy = 14334.95011968 energy(sigma->0) = 14334.95011968
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
CMBJ = 1.3200
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.4785427E-01 (-0.1688646E-03)
number of electron 349.9999993 magnetization -0.0000000
augmentation part -0.3074570 magnetization 0.0049732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 920.95430958
Ewald energy TEWEN = -18097.27548761
-Hartree energ DENC = -7901.96440107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 97.11187080
PAW double counting = 28066.20698633 -12830.73416231
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -2587.62681237
atomic energy EATOM = 26668.32567059
---------------------------------------------------
free energy TOTEN = 14334.99797395 eV
energy without entropy = 14334.99797395 energy(sigma->0) = 14334.99797395
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
CMBJ = 1.3202
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3548289E-01 (-0.9503876E-04)
number of electron 349.9999993 magnetization -0.0000000
augmentation part -0.3065598 magnetization 0.0039077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 920.95430958
Ewald energy TEWEN = -18097.27548761
-Hartree energ DENC = -7902.18561646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.97435614
PAW double counting = 28073.82249956 -12838.36820302
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -2587.21407195
atomic energy EATOM = 26668.32567059
---------------------------------------------------
free energy TOTEN = 14335.03345684 eV
energy without entropy = 14335.03345684 energy(sigma->0) = 14335.03345684
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
CMBJ = 1.3203
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2585134E-01 (-0.5550396E-04)
number of electron 349.9999993 magnetization -0.0000000
augmentation part -0.3058872 magnetization 0.0031107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 920.95430958
Ewald energy TEWEN = -18097.27548761
-Hartree energ DENC = -7902.34620022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.86153056
PAW double counting = 28078.96997810 -12843.53858060
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -2586.89191223
atomic energy EATOM = 26668.32567059
---------------------------------------------------
free energy TOTEN = 14335.05930818 eV
energy without entropy = 14335.05930818 energy(sigma->0) = 14335.05930818
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
CMBJ = 1.3204
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1949887E-01 (-0.3346092E-04)
number of electron 349.9999993 magnetization -0.0000000
augmentation part -0.3053756 magnetization 0.0024637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 920.95430958
Ewald energy TEWEN = -18097.27548761
-Hartree energ DENC = -7902.46892889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.77182852
PAW double counting = 28082.44499196 -12847.03253537
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -2586.64104173
atomic energy EATOM = 26668.32567059
---------------------------------------------------
free energy TOTEN = 14335.07880705 eV
energy without entropy = 14335.07880705 energy(sigma->0) = 14335.07880705
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
CMBJ = 1.3204
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1514618E-01 (-0.2029055E-04)
number of electron 349.9999993 magnetization -0.0000000
augmentation part -0.3048839 magnetization 0.0019806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 920.95430958
Ewald energy TEWEN = -18097.27548761
-Hartree energ DENC = -7902.56608568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.70379784
PAW double counting = 28084.92845868 -12849.53039338
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -2586.44631679
atomic energy EATOM = 26668.32567059
---------------------------------------------------
free energy TOTEN = 14335.09395323 eV
energy without entropy = 14335.09395323 energy(sigma->0) = 14335.09395323
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
CMBJ = 1.3205
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1219736E-01 (-0.1215942E-04)
number of electron 349.9999993 magnetization -0.0000000
augmentation part -0.3045413 magnetization 0.0015678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 920.95430958
Ewald energy TEWEN = -18097.27548761
-Hartree energ DENC = -7902.64575487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.65061687
PAW double counting = 28086.77506382 -12851.38659867
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -2586.29166912
atomic energy EATOM = 26668.32567059
---------------------------------------------------
free energy TOTEN = 14335.10615059 eV
energy without entropy = 14335.10615059 energy(sigma->0) = 14335.10615059
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
CMBJ = 1.3205
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.9394612E-02 (-0.7317670E-05)
number of electron 349.9999993 magnetization -0.0000000
augmentation part -0.3042852 magnetization 0.0012308
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 920.95430958
Ewald energy TEWEN = -18097.27548761
-Hartree energ DENC = -7902.70423650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.60982009
PAW double counting = 28088.22168361 -12852.84084596
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -2586.17536860
atomic energy EATOM = 26668.32567059
---------------------------------------------------
free energy TOTEN = 14335.11554520 eV
energy without entropy = 14335.11554520 energy(sigma->0) = 14335.11554520
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
CMBJ = 1.3206
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.7129384E-02 (-0.4352929E-05)
number of electron 349.9999993 magnetization -0.0000000
augmentation part -0.3040781 magnetization 0.0009613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 920.95430958
Ewald energy TEWEN = -18097.27548761
-Hartree energ DENC = -7902.74756644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.57875678
PAW double counting = 28089.36981688 -12853.99490530
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -2586.08791991
atomic energy EATOM = 26668.32567059
---------------------------------------------------
free energy TOTEN = 14335.12267459 eV
energy without entropy = 14335.12267459 energy(sigma->0) = 14335.12267459
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
CMBJ = 1.3206
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.5399372E-02 (-0.2590515E-05)
number of electron 349.9999993 magnetization -0.0000000
augmentation part -0.3039172 magnetization 0.0007493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 920.95430958
Ewald energy TEWEN = -18097.27548761
-Hartree energ DENC = -7902.78085145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.55584976
PAW double counting = 28090.27708165 -12854.90649485
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -2586.02200372
atomic energy EATOM = 26668.32567059
---------------------------------------------------
free energy TOTEN = 14335.12807396 eV
energy without entropy = 14335.12807396 energy(sigma->0) = 14335.12807396
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
CMBJ = 1.3206
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.4004906E-02 (-0.1496657E-05)
number of electron 349.9999993 magnetization -0.0000000
augmentation part -0.3038028 magnetization 0.0005813
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 920.95430958
Ewald energy TEWEN = -18097.27548761
-Hartree energ DENC = -7902.80567740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.53874287
PAW double counting = 28090.97291871 -12855.60543521
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -2585.97296267
atomic energy EATOM = 26668.32567059
---------------------------------------------------
free energy TOTEN = 14335.13207886 eV
energy without entropy = 14335.13207886 energy(sigma->0) = 14335.13207886
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
CMBJ = 1.3206
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2925111E-02 (-0.8748130E-06)
number of electron 349.9999993 magnetization -0.0000000
augmentation part -0.3037218 magnetization 0.0004510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 920.95430958
Ewald energy TEWEN = -18097.27548761
-Hartree energ DENC = -7902.82346843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.52602628
PAW double counting = 28091.48915911 -12856.12395982
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -2585.93724573
atomic energy EATOM = 26668.32567059
---------------------------------------------------
free energy TOTEN = 14335.13500398 eV
energy without entropy = 14335.13500398 energy(sigma->0) = 14335.13500398
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
CMBJ = 1.3206
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2138625E-02 (-0.5028189E-06)
number of electron 349.9999993 magnetization -0.0000000
augmentation part -0.3036629 magnetization 0.0003515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 920.95430958
Ewald energy TEWEN = -18097.27548761
-Hartree energ DENC = -7902.83647381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.51661519
PAW double counting = 28091.86335377 -12856.49988926
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -2585.91095586
atomic energy EATOM = 26668.32567059
---------------------------------------------------
free energy TOTEN = 14335.13714260 eV
energy without entropy = 14335.13714260 energy(sigma->0) = 14335.13714260
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
CMBJ = 1.3206
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1567399E-02 (-0.2934703E-06)
number of electron 349.9999993 magnetization -0.0000000
augmentation part -0.3036185 magnetization 0.0002763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 920.95430958
Ewald energy TEWEN = -18097.27548761
-Hartree energ DENC = -7902.84614425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.50962143
PAW double counting = 28092.13213691 -12856.76998180
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -2585.89141485
atomic energy EATOM = 26668.32567059
---------------------------------------------------
free energy TOTEN = 14335.13871000 eV
energy without entropy = 14335.13871000 energy(sigma->0) = 14335.13871000
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
CMBJ = 1.3206
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1158615E-02 (-0.1709194E-06)
number of electron 349.9999993 magnetization -0.0000000
augmentation part -0.3035860 magnetization 0.0002182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 920.95430958
Ewald energy TEWEN = -18097.27548761
-Hartree energ DENC = -7902.85338367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.50445562
PAW double counting = 28092.32618937 -12856.96499440
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -2585.87689087
atomic energy EATOM = 26668.32567059
---------------------------------------------------
free energy TOTEN = 14335.13986862 eV
energy without entropy = 14335.13986862 energy(sigma->0) = 14335.13986862
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
CMBJ = 1.3207
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.8583928E-03 (-0.1003038E-06)
number of electron 349.9999993 magnetization -0.0000000
augmentation part -0.3035622 magnetization 0.0001732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 920.95430958
Ewald energy TEWEN = -18097.27548761
-Hartree energ DENC = -7902.85871557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.50066728
PAW double counting = 28092.46816922 -12857.10767634
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -2585.86621014
atomic energy EATOM = 26668.32567059
---------------------------------------------------
free energy TOTEN = 14335.14072701 eV
energy without entropy = 14335.14072701 energy(sigma->0) = 14335.14072701
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
CMBJ = 1.3207
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.6387380E-03 (-0.5926959E-07)
number of electron 349.9999993 magnetization -0.0000000
augmentation part -0.3035449 magnetization 0.0001380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 920.95430958
Ewald energy TEWEN = -18097.27548761
-Hartree energ DENC = -7902.86265763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.49788287
PAW double counting = 28092.57338629 -12857.21340712
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -2585.85833123
atomic energy EATOM = 26668.32567059
---------------------------------------------------
free energy TOTEN = 14335.14136575 eV
energy without entropy = 14335.14136575 energy(sigma->0) = 14335.14136575
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
CMBJ = 1.3207
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.4777771E-03 (-0.3532995E-07)
number of electron 349.9999993 magnetization -0.0000000
augmentation part -0.3035322 magnetization 0.0001102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 920.95430958
Ewald energy TEWEN = -18097.27548761
-Hartree energ DENC = -7902.86559883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.49582454
PAW double counting = 28092.65195330 -12857.29235822
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -2585.85246983
atomic energy EATOM = 26668.32567059
---------------------------------------------------
free energy TOTEN = 14335.14184352 eV
energy without entropy = 14335.14184352 energy(sigma->0) = 14335.14184352
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
CMBJ = 1.3207
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3590046E-03 (-0.2125847E-07)
number of electron 349.9999993 magnetization -0.0000000
augmentation part -0.3035229 magnetization 0.0000881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 920.95430958
Ewald energy TEWEN = -18097.27548761
-Hartree energ DENC = -7902.86783441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.49428609
PAW double counting = 28092.71081861 -12857.35151810
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -2585.84804222
atomic energy EATOM = 26668.32567059
---------------------------------------------------
free energy TOTEN = 14335.14220253 eV
energy without entropy = 14335.14220253 energy(sigma->0) = 14335.14220253
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
CMBJ = 1.3207
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2706498E-03 (-0.1289215E-07)
number of electron 349.9999993 magnetization -0.0000000
augmentation part -0.3035160 magnetization 0.0000705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 920.95430958
Ewald energy TEWEN = -18097.27548761
-Hartree energ DENC = -7902.86953366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.49312483
PAW double counting = 28092.75491390 -12857.39584116
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -2585.84468330
atomic energy EATOM = 26668.32567059
---------------------------------------------------
free energy TOTEN = 14335.14247318 eV
energy without entropy = 14335.14247318 energy(sigma->0) = 14335.14247318
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
CMBJ = 1.3207
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2046761E-03 (-0.7867297E-08)
number of electron 349.9999993 magnetization -0.0000000
augmentation part -0.3035109 magnetization 0.0000564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 920.95430958
Ewald energy TEWEN = -18097.27548761
-Hartree energ DENC = -7902.87082796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.49224346
PAW double counting = 28092.78799930 -12857.42910257
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -2585.84212694
atomic energy EATOM = 26668.32567059
---------------------------------------------------
free energy TOTEN = 14335.14267785 eV
energy without entropy = 14335.14267785 energy(sigma->0) = 14335.14267785
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
CMBJ = 1.3207
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1551958E-03 (-0.4834428E-08)
number of electron 349.9999993 magnetization -0.0000000
augmentation part -0.3035070 magnetization 0.0000452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 920.95430958
Ewald energy TEWEN = -18097.27548761
-Hartree energ DENC = -7902.87180718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.49157141
PAW double counting = 28092.81286267 -12857.45410095
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -2585.84018546
atomic energy EATOM = 26668.32567059
---------------------------------------------------
free energy TOTEN = 14335.14283305 eV
energy without entropy = 14335.14283305 energy(sigma->0) = 14335.14283305
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
CMBJ = 1.3207
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1179842E-03 (-0.2988265E-08)
number of electron 349.9999993 magnetization -0.0000000
augmentation part -0.3035040 magnetization 0.0000362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 920.95430958
Ewald energy TEWEN = -18097.27548761
-Hartree energ DENC = -7902.87255790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.49105993
PAW double counting = 28092.83164169 -12857.47298337
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -2585.83870187
atomic energy EATOM = 26668.32567059
---------------------------------------------------
free energy TOTEN = 14335.14295103 eV
energy without entropy = 14335.14295103 energy(sigma->0) = 14335.14295103
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
CMBJ = 1.3207
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.8962562E-04 (-0.1854554E-08)
number of electron 349.9999993 magnetization -0.0000000
augmentation part -0.3035018 magnetization 0.0000289
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 920.95430958
Ewald energy TEWEN = -18097.27548761
-Hartree energ DENC = -7902.87312579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.49067028
PAW double counting = 28092.84583812 -12857.48725876
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -2585.83757575
atomic energy EATOM = 26668.32567059
---------------------------------------------------
free energy TOTEN = 14335.14304066 eV
energy without entropy = 14335.14304066 energy(sigma->0) = 14335.14304066
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
CMBJ = 1.3207
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.6808901E-04 (-0.1155830E-08)
number of electron 349.9999993 magnetization -0.0000000
augmentation part -0.3035001 magnetization 0.0000231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 920.95430958
Ewald energy TEWEN = -18097.27548761
-Hartree energ DENC = -7902.87355879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.49037415
PAW double counting = 28092.85660322 -12857.49808394
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -2585.83671846
atomic energy EATOM = 26668.32567059
---------------------------------------------------
free energy TOTEN = 14335.14310875 eV
energy without entropy = 14335.14310875 energy(sigma->0) = 14335.14310875
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
CMBJ = 1.3207
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.5172649E-04 (-0.7229740E-09)
number of electron 349.9999993 magnetization -0.0000000
augmentation part -0.3034988 magnetization 0.0000185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 920.95430958
Ewald energy TEWEN = -18097.27548761
-Hartree energ DENC = -7902.87388613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.49014877
PAW double counting = 28092.86475715 -12857.50628367
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -2585.83606821
atomic energy EATOM = 26668.32567059
---------------------------------------------------
free energy TOTEN = 14335.14316047 eV
energy without entropy = 14335.14316047 energy(sigma->0) = 14335.14316047
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
CMBJ = 1.3207
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3940378E-04 (-0.4534103E-09)
number of electron 349.9999993 magnetization -0.0000000
augmentation part -0.3034978 magnetization 0.0000148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 920.95430958
Ewald energy TEWEN = -18097.27548761
-Hartree energ DENC = -7902.87413727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.48997719
PAW double counting = 28092.87094932 -12857.51251084
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -2585.83557109
atomic energy EATOM = 26668.32567059
---------------------------------------------------
free energy TOTEN = 14335.14319988 eV
energy without entropy = 14335.14319988 energy(sigma->0) = 14335.14319988
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
CMBJ = 1.3207
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3005406E-04 (-0.2850166E-09)
number of electron 349.9999993 magnetization -0.0000000
augmentation part -0.3034971 magnetization 0.0000118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 920.95430958
Ewald energy TEWEN = -18097.27548761
-Hartree energ DENC = -7902.87432882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.48984604
PAW double counting = 28092.87565351 -12857.51724195
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -2585.83519142
atomic energy EATOM = 26668.32567059
---------------------------------------------------
free energy TOTEN = 14335.14322993 eV
energy without entropy = 14335.14322993 energy(sigma->0) = 14335.14322993
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
CMBJ = 1.3207