vasp.6.3.2 27Jun22 (build Oct 31 2022 02:11:08) complex
MD_VERSION_INFO: Compiled 2022-10-31T01:41:03-UTC in mrdevlin:/home/medea/data/
build/vasp6.3.2/17539/x86_64/src/src/build/ncl from svn 17539
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2023.06.16 16:13:40
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 = * Cs3Bi2Br9 (P-3m1) ~ Cs3Bi2Br9.cif (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
LORBIT = 10
LSORBIT = .TRUE.
INIWAV = 1
ISTART = 0
NBANDS = 280
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .TRUE.
ADDGRID = .FALSE.
ISMEAR = 0
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 2.35 1.46 1.14
NPAR = 64
POTCAR: PAW_PBE Cs_sv 08Apr2002
POTCAR: PAW_PBE Bi_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 Bi_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
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 Bi_d 06Sep2000 :
energy of atom 2 EATOM=-1959.2045
kinetic energy error for atom= 0.0049 (will be added to EATOM!!)
PAW_PBE Br 06Sep2000 :
energy of atom 3 EATOM= -368.4488
kinetic energy error for atom= 0.0011 (will be added to EATOM!!)
POSCAR: * Cs3Bi2Br9 (P-3m1) ~ Cs3Bi2Br9.cif (V
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 0.333 0.667 0.337- 6 4.05 8 4.05 7 4.05 11 4.10 9 4.10 10 4.10 10 4.10 11 4.10
9 4.10 13 4.15 12 4.15 14 4.15
2 0.667 0.333 0.663- 10 4.05 9 4.05 11 4.05 7 4.10 8 4.10 6 4.10 6 4.10 7 4.10
8 4.10 13 4.15 12 4.15 14 4.15
3 0.000 0.000 0.000- 12 4.10 12 4.10 14 4.10 14 4.10 13 4.10 13 4.10 8 4.16 9 4.16
6 4.16 10 4.16 7 4.16 11 4.16
4 0.333 0.667 0.814- 6 2.76 8 2.76 7 2.76 13 3.03 12 3.03 14 3.03
5 0.667 0.333 0.186- 10 2.76 9 2.76 11 2.76 13 3.03 12 3.03 14 3.03
6 0.170 0.830 0.665- 4 2.76 1 4.05 2 4.10 2 4.10 3 4.16
7 0.170 0.341 0.665- 4 2.76 1 4.05 2 4.10 2 4.10 3 4.16
8 0.659 0.830 0.665- 4 2.76 1 4.05 2 4.10 2 4.10 3 4.16
9 0.341 0.170 0.335- 5 2.76 2 4.05 1 4.10 1 4.10 3 4.16
10 0.830 0.170 0.335- 5 2.76 2 4.05 1 4.10 1 4.10 3 4.16
11 0.830 0.659 0.335- 5 2.76 2 4.05 1 4.10 1 4.10 3 4.16
12 0.500 0.000 0.000- 4 3.03 5 3.03 3 4.10 3 4.10 1 4.15 2 4.15
13 0.000 0.500 0.000- 4 3.03 5 3.03 3 4.10 3 4.10 1 4.15 2 4.15
14 0.500 0.500 0.000- 4 3.03 5 3.03 3 4.10 3 4.10 1 4.15 2 4.15
LATTYP: Found a hexagonal cell.
ALAT = 8.2062866100
C/A-ratio = 1.2324295446
Lattice vectors:
A1 = ( 8.2062866100, 0.0000000000, 0.0000000000)
A2 = ( -4.1031433100, 7.1068526800, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.1136700700)
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
hexagonal supercell.
Subroutine GETGRP returns: Found 12 space group operations
(whereof 12 operations were pure point group operations)
out of a pool of 24 trial point group operations.
The static configuration has the point symmetry D_3d.
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
hexagonal supercell.
Subroutine GETGRP returns: Found 12 space group operations
(whereof 12 operations were pure point group operations)
out of a pool of 24 trial point group operations.
The dynamic configuration has the point symmetry D_3d.
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
hexagonal supercell.
Subroutine GETGRP returns: Found 2 space group operations
(whereof 2 operations were pure point group operations)
out of a pool of 24 trial point group operations.
The overall configuration has the point symmetry S_2 .
Subroutine INISYM returns: Found 2 space group operations
(whereof 2 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 589.8380
direct lattice vectors reciprocal lattice vectors
8.206286610 0.000000000 0.000000000 0.121857796 0.070354631 0.000000000
-4.103143310 7.106852680 0.000000000 0.000000000 0.140709263 0.000000000
0.000000000 0.000000000 10.113670070 0.000000000 0.000000000 0.098876075
length of vectors
8.206286610 8.206286617 10.113670070 0.140709263 0.140709263 0.098876075
position of ions in fractional coordinates (direct lattice)
0.333333330 0.666666670 0.336946060
0.666666670 0.333333330 0.663053940
0.000000000 0.000000000 0.000000000
0.333333330 0.666666670 0.813720250
0.666666670 0.333333330 0.186279750
0.170435570 0.829564430 0.665304470
0.170435570 0.340871140 0.665304470
0.659128860 0.829564430 0.665304470
0.340871140 0.170435570 0.334695530
0.829564430 0.170435570 0.334695530
0.829564430 0.659128860 0.334695530
0.500000000 0.000000000 0.000000000
0.000000000 0.500000000 0.000000000
0.500000000 0.500000000 0.000000000
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 5 5 4
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.024371559 0.014070926 0.000000000 0.200000000 0.000000000 0.000000000
0.000000000 0.028141853 0.000000000 0.000000000 0.200000000 0.000000000
0.000000000 0.000000000 0.024719019 0.000000000 0.000000000 0.250000000
Length of vectors
0.028141853 0.028141853 0.024719019
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 51 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.200000 -0.000000 0.000000 2.000000
0.000000 0.200000 0.000000 2.000000
-0.200000 0.200000 0.000000 2.000000
0.400000 -0.000000 0.000000 2.000000
0.000000 0.400000 0.000000 2.000000
-0.400000 0.400000 0.000000 2.000000
0.200000 0.200000 0.000000 2.000000
-0.200000 0.400000 0.000000 2.000000
-0.400000 0.200000 0.000000 2.000000
0.400000 0.200000 0.000000 2.000000
-0.200000 -0.400000 0.000000 2.000000
0.400000 0.400000 0.000000 2.000000
0.000000 0.000000 0.250000 2.000000
0.200000 -0.000000 0.250000 2.000000
0.000000 0.200000 0.250000 2.000000
-0.200000 0.200000 0.250000 2.000000
-0.200000 0.000000 0.250000 2.000000
0.000000 -0.200000 0.250000 2.000000
0.200000 -0.200000 0.250000 2.000000
0.400000 -0.000000 0.250000 2.000000
0.000000 0.400000 0.250000 2.000000
-0.400000 0.400000 0.250000 2.000000
-0.400000 0.000000 0.250000 2.000000
0.000000 -0.400000 0.250000 2.000000
0.400000 -0.400000 0.250000 2.000000
0.200000 0.200000 0.250000 2.000000
-0.200000 0.400000 0.250000 2.000000
-0.400000 0.200000 0.250000 2.000000
-0.200000 -0.200000 0.250000 2.000000
0.200000 -0.400000 0.250000 2.000000
0.400000 -0.200000 0.250000 2.000000
0.400000 0.200000 0.250000 2.000000
-0.200000 -0.400000 0.250000 2.000000
0.400000 0.400000 0.250000 2.000000
-0.400000 -0.200000 0.250000 2.000000
0.200000 0.400000 0.250000 2.000000
-0.400000 -0.400000 0.250000 2.000000
0.000000 0.000000 0.500000 1.000000
0.200000 -0.000000 0.500000 2.000000
0.000000 0.200000 0.500000 2.000000
-0.200000 0.200000 0.500000 2.000000
0.400000 -0.000000 0.500000 2.000000
0.000000 0.400000 0.500000 2.000000
-0.400000 0.400000 0.500000 2.000000
0.200000 0.200000 0.500000 2.000000
-0.200000 0.400000 0.500000 2.000000
-0.400000 0.200000 0.500000 2.000000
0.400000 0.200000 0.500000 2.000000
-0.200000 -0.400000 0.500000 2.000000
0.400000 0.400000 0.500000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.024372 0.014071 0.000000 2.000000
0.000000 0.028142 0.000000 2.000000
-0.024372 0.014071 0.000000 2.000000
0.048743 0.028142 0.000000 2.000000
0.000000 0.056284 0.000000 2.000000
-0.048743 0.028142 0.000000 2.000000
0.024372 0.042213 0.000000 2.000000
-0.024372 0.042213 0.000000 2.000000
-0.048743 -0.000000 0.000000 2.000000
0.048743 0.056284 0.000000 2.000000
-0.024372 -0.070355 0.000000 2.000000
0.048743 0.084426 0.000000 2.000000
0.000000 0.000000 0.024719 2.000000
0.024372 0.014071 0.024719 2.000000
0.000000 0.028142 0.024719 2.000000
-0.024372 0.014071 0.024719 2.000000
-0.024372 -0.014071 0.024719 2.000000
0.000000 -0.028142 0.024719 2.000000
0.024372 -0.014071 0.024719 2.000000
0.048743 0.028142 0.024719 2.000000
0.000000 0.056284 0.024719 2.000000
-0.048743 0.028142 0.024719 2.000000
-0.048743 -0.028142 0.024719 2.000000
0.000000 -0.056284 0.024719 2.000000
0.048743 -0.028142 0.024719 2.000000
0.024372 0.042213 0.024719 2.000000
-0.024372 0.042213 0.024719 2.000000
-0.048743 -0.000000 0.024719 2.000000
-0.024372 -0.042213 0.024719 2.000000
0.024372 -0.042213 0.024719 2.000000
0.048743 0.000000 0.024719 2.000000
0.048743 0.056284 0.024719 2.000000
-0.024372 -0.070355 0.024719 2.000000
0.048743 0.084426 0.024719 2.000000
-0.048743 -0.056284 0.024719 2.000000
0.024372 0.070355 0.024719 2.000000
-0.048743 -0.084426 0.024719 2.000000
0.000000 0.000000 0.049438 1.000000
0.024372 0.014071 0.049438 2.000000
0.000000 0.028142 0.049438 2.000000
-0.024372 0.014071 0.049438 2.000000
0.048743 0.028142 0.049438 2.000000
0.000000 0.056284 0.049438 2.000000
-0.048743 0.028142 0.049438 2.000000
0.024372 0.042213 0.049438 2.000000
-0.024372 0.042213 0.049438 2.000000
-0.048743 -0.000000 0.049438 2.000000
0.048743 0.056284 0.049438 2.000000
-0.024372 -0.070355 0.049438 2.000000
0.048743 0.084426 0.049438 2.000000
-----------------------------------------------------------------------------
| |
| 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 = 280. Now, NBANDS = 320. |
| |
-----------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 51 k-points in BZ NKDIM = 51 number of bands NBANDS= 320
number of dos NEDOS = 301 number of ions NIONS = 14
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 288000
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 24608
dimension x,y,z NGX = 60 NGY = 60 NGZ = 80
dimension x,y,z NGXF= 120 NGYF= 120 NGZF= 160
support grid NGXF= 120 NGYF= 120 NGZF= 160
ions per type = 3 2 9
NGX,Y,Z is equivalent to a cutoff of 12.16, 12.16, 13.15 a.u.
NGXF,Y,Z is equivalent to a cutoff of 24.31, 24.31, 26.30 a.u.
SYSTEM = unknown system
POSCAR = * Cs3Bi2Br9 (P-3m1) ~ Cs3Bi2Br9.cif (V
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 = 1 spin polarized calculation?
LNONCOLLINEAR = T non collinear calculations
LSORBIT = T 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. 14.96 14.96 18.44*2*pi/ulx,y,z
ENINI = 500.0 initial cutoff
ENAUG = 503.9 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 = 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= -0.154E-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 = 132.90208.98 79.90
Ionic Valenz
ZVAL = 9.00 15.00 7.00
Atomic Wigner-Seitz radii
RWIGS = 2.35 1.46 1.14
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 120.0000 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. = 42.13 284.32
Fermi-wavevector in a.u.,A,eV,Ry = 0.962848 1.819519 12.613634 0.927076
Thomas-Fermi vector in A = 2.092342
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 = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 10 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= 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
non collinear 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 260
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 : 589.84
direct lattice vectors reciprocal lattice vectors
8.206286610 0.000000000 0.000000000 0.121857796 0.070354631 0.000000000
-4.103143310 7.106852680 0.000000000 0.000000000 0.140709263 0.000000000
0.000000000 0.000000000 10.113670070 0.000000000 0.000000000 0.098876075
length of vectors
8.206286610 8.206286617 10.113670070 0.140709263 0.140709263 0.098876075
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.010
0.02437156 0.01407093 0.00000000 0.020
0.00000000 0.02814185 0.00000000 0.020
-0.02437156 0.01407093 0.00000000 0.020
0.04874312 0.02814185 0.00000000 0.020
0.00000000 0.05628371 0.00000000 0.020
-0.04874312 0.02814185 0.00000000 0.020
0.02437156 0.04221278 0.00000000 0.020
-0.02437156 0.04221278 0.00000000 0.020
-0.04874312 -0.00000000 0.00000000 0.020
0.04874312 0.05628371 0.00000000 0.020
-0.02437156 -0.07035463 0.00000000 0.020
0.04874312 0.08442556 0.00000000 0.020
0.00000000 0.00000000 0.02471902 0.020
0.02437156 0.01407093 0.02471902 0.020
0.00000000 0.02814185 0.02471902 0.020
-0.02437156 0.01407093 0.02471902 0.020
-0.02437156 -0.01407093 0.02471902 0.020
0.00000000 -0.02814185 0.02471902 0.020
0.02437156 -0.01407093 0.02471902 0.020
0.04874312 0.02814185 0.02471902 0.020
0.00000000 0.05628371 0.02471902 0.020
-0.04874312 0.02814185 0.02471902 0.020
-0.04874312 -0.02814185 0.02471902 0.020
0.00000000 -0.05628371 0.02471902 0.020
0.04874312 -0.02814185 0.02471902 0.020
0.02437156 0.04221278 0.02471902 0.020
-0.02437156 0.04221278 0.02471902 0.020
-0.04874312 -0.00000000 0.02471902 0.020
-0.02437156 -0.04221278 0.02471902 0.020
0.02437156 -0.04221278 0.02471902 0.020
0.04874312 0.00000000 0.02471902 0.020
0.04874312 0.05628371 0.02471902 0.020
-0.02437156 -0.07035463 0.02471902 0.020
0.04874312 0.08442556 0.02471902 0.020
-0.04874312 -0.05628371 0.02471902 0.020
0.02437156 0.07035463 0.02471902 0.020
-0.04874312 -0.08442556 0.02471902 0.020
0.00000000 0.00000000 0.04943804 0.010
0.02437156 0.01407093 0.04943804 0.020
0.00000000 0.02814185 0.04943804 0.020
-0.02437156 0.01407093 0.04943804 0.020
0.04874312 0.02814185 0.04943804 0.020
0.00000000 0.05628371 0.04943804 0.020
-0.04874312 0.02814185 0.04943804 0.020
0.02437156 0.04221278 0.04943804 0.020
-0.02437156 0.04221278 0.04943804 0.020
-0.04874312 -0.00000000 0.04943804 0.020
0.04874312 0.05628371 0.04943804 0.020
-0.02437156 -0.07035463 0.04943804 0.020
0.04874312 0.08442556 0.04943804 0.020
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.010
0.20000000 -0.00000000 0.00000000 0.020
0.00000000 0.20000000 0.00000000 0.020
-0.20000000 0.20000000 0.00000000 0.020
0.40000000 -0.00000000 0.00000000 0.020
0.00000000 0.40000000 0.00000000 0.020
-0.40000000 0.40000000 0.00000000 0.020
0.20000000 0.20000000 0.00000000 0.020
-0.20000000 0.40000000 0.00000000 0.020
-0.40000000 0.20000000 0.00000000 0.020
0.40000000 0.20000000 0.00000000 0.020
-0.20000000 -0.40000000 0.00000000 0.020
0.40000000 0.40000000 0.00000000 0.020
0.00000000 0.00000000 0.25000000 0.020
0.20000000 -0.00000000 0.25000000 0.020
0.00000000 0.20000000 0.25000000 0.020
-0.20000000 0.20000000 0.25000000 0.020
-0.20000000 0.00000000 0.25000000 0.020
0.00000000 -0.20000000 0.25000000 0.020
0.20000000 -0.20000000 0.25000000 0.020
0.40000000 -0.00000000 0.25000000 0.020
0.00000000 0.40000000 0.25000000 0.020
-0.40000000 0.40000000 0.25000000 0.020
-0.40000000 0.00000000 0.25000000 0.020
0.00000000 -0.40000000 0.25000000 0.020
0.40000000 -0.40000000 0.25000000 0.020
0.20000000 0.20000000 0.25000000 0.020
-0.20000000 0.40000000 0.25000000 0.020
-0.40000000 0.20000000 0.25000000 0.020
-0.20000000 -0.20000000 0.25000000 0.020
0.20000000 -0.40000000 0.25000000 0.020
0.40000000 -0.20000000 0.25000000 0.020
0.40000000 0.20000000 0.25000000 0.020
-0.20000000 -0.40000000 0.25000000 0.020
0.40000000 0.40000000 0.25000000 0.020
-0.40000000 -0.20000000 0.25000000 0.020
0.20000000 0.40000000 0.25000000 0.020
-0.40000000 -0.40000000 0.25000000 0.020
0.00000000 0.00000000 0.50000000 0.010
0.20000000 -0.00000000 0.50000000 0.020
0.00000000 0.20000000 0.50000000 0.020
-0.20000000 0.20000000 0.50000000 0.020
0.40000000 -0.00000000 0.50000000 0.020
0.00000000 0.40000000 0.50000000 0.020
-0.40000000 0.40000000 0.50000000 0.020
0.20000000 0.20000000 0.50000000 0.020
-0.20000000 0.40000000 0.50000000 0.020
-0.40000000 0.20000000 0.50000000 0.020
0.40000000 0.20000000 0.50000000 0.020
-0.20000000 -0.40000000 0.50000000 0.020
0.40000000 0.40000000 0.50000000 0.020
position of ions in fractional coordinates (direct lattice)
0.33333333 0.66666667 0.33694606
0.66666667 0.33333333 0.66305394
0.00000000 0.00000000 0.00000000
0.33333333 0.66666667 0.81372025
0.66666667 0.33333333 0.18627975
0.17043557 0.82956443 0.66530447
0.17043557 0.34087114 0.66530447
0.65912886 0.82956443 0.66530447
0.34087114 0.17043557 0.33469553
0.82956443 0.17043557 0.33469553
0.82956443 0.65912886 0.33469553
0.50000000 0.00000000 0.00000000
0.00000000 0.50000000 0.00000000
0.50000000 0.50000000 0.00000000
position of ions in cartesian coordinates (Angst):
-0.00000004 4.73790181 3.40776128
4.10314334 2.36895087 6.70590879
0.00000000 0.00000000 0.00000000
-0.00000004 4.73790181 8.22969814
4.10314334 2.36895087 1.88397193
-2.00517861 5.89559219 6.72866991
-0.00000000 2.42252097 6.72866991
2.00517860 5.89559219 6.72866991
2.09796470 1.21126049 3.38500016
6.10832191 1.21126049 3.38500016
4.10314330 4.68433171 3.38500016
4.10314330 0.00000000 0.00000000
-2.05157166 3.55342634 0.00000000
2.05157165 3.55342634 0.00000000
Euler angles ALPHA= 0.0000000 BETA= 0.0000000
transformation matrix from SAXIS to cartesian coordinates
---------------------------------------------------------
1.0000000 m_x 0.0000000 m_y 0.0000000 m_z
0.0000000 m_x 1.0000000 m_y 0.0000000 m_z
0.0000000 m_x 0.0000000 m_y 1.0000000 m_z
transformation matrix from cartesian coordinates to SAXIS
---------------------------------------------------------
1.0000000 m_x 0.0000000 m_y 0.0000000 m_z
0.0000000 m_x 1.0000000 m_y 0.0000000 m_z
0.0000000 m_x 0.0000000 m_y 1.0000000 m_z
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 29798
k-point 2 : 0.2000-0.0000 0.0000 plane waves: 29940
k-point 3 : 0.0000 0.2000 0.0000 plane waves: 29940
k-point 4 : -0.2000 0.2000 0.0000 plane waves: 29940
k-point 5 : 0.4000-0.0000 0.0000 plane waves: 29980
k-point 6 : 0.0000 0.4000 0.0000 plane waves: 29980
k-point 7 : -0.4000 0.4000 0.0000 plane waves: 29980
k-point 8 : 0.2000 0.2000 0.0000 plane waves: 29962
k-point 9 : -0.2000 0.4000 0.0000 plane waves: 29962
k-point 10 : -0.4000 0.2000 0.0000 plane waves: 29962
k-point 11 : 0.4000 0.2000 0.0000 plane waves: 29966
k-point 12 : -0.2000-0.4000 0.0000 plane waves: 29966
k-point 13 : 0.4000 0.4000 0.0000 plane waves: 29966
k-point 14 : 0.0000 0.0000 0.2500 plane waves: 29858
k-point 15 : 0.2000-0.0000 0.2500 plane waves: 29902
k-point 16 : 0.0000 0.2000 0.2500 plane waves: 29902
k-point 17 : -0.2000 0.2000 0.2500 plane waves: 29902
k-point 18 : -0.2000 0.0000 0.2500 plane waves: 29902
k-point 19 : 0.0000-0.2000 0.2500 plane waves: 29902
k-point 20 : 0.2000-0.2000 0.2500 plane waves: 29902
k-point 21 : 0.4000-0.0000 0.2500 plane waves: 29948
k-point 22 : 0.0000 0.4000 0.2500 plane waves: 29948
k-point 23 : -0.4000 0.4000 0.2500 plane waves: 29948
k-point 24 : -0.4000 0.0000 0.2500 plane waves: 29948
k-point 25 : 0.0000-0.4000 0.2500 plane waves: 29948
k-point 26 : 0.4000-0.4000 0.2500 plane waves: 29948
k-point 27 : 0.2000 0.2000 0.2500 plane waves: 29978
k-point 28 : -0.2000 0.4000 0.2500 plane waves: 29978
k-point 29 : -0.4000 0.2000 0.2500 plane waves: 29978
k-point 30 : -0.2000-0.2000 0.2500 plane waves: 29978
k-point 31 : 0.2000-0.4000 0.2500 plane waves: 29978
k-point 32 : 0.4000-0.2000 0.2500 plane waves: 29978
k-point 33 : 0.4000 0.2000 0.2500 plane waves: 29954
k-point 34 : -0.2000-0.4000 0.2500 plane waves: 29954
k-point 35 : 0.4000 0.4000 0.2500 plane waves: 29954
k-point 36 : -0.4000-0.2000 0.2500 plane waves: 29954
k-point 37 : 0.2000 0.4000 0.2500 plane waves: 29954
k-point 38 : -0.4000-0.4000 0.2500 plane waves: 29954
k-point 39 : 0.0000 0.0000 0.5000 plane waves: 29856
k-point 40 : 0.2000-0.0000 0.5000 plane waves: 29932
k-point 41 : 0.0000 0.2000 0.5000 plane waves: 29932
k-point 42 : -0.2000 0.2000 0.5000 plane waves: 29932
k-point 43 : 0.4000-0.0000 0.5000 plane waves: 29940
k-point 44 : 0.0000 0.4000 0.5000 plane waves: 29940
k-point 45 : -0.4000 0.4000 0.5000 plane waves: 29940
k-point 46 : 0.2000 0.2000 0.5000 plane waves: 29956
k-point 47 : -0.2000 0.4000 0.5000 plane waves: 29956
k-point 48 : -0.4000 0.2000 0.5000 plane waves: 29956
k-point 49 : 0.4000 0.2000 0.5000 plane waves: 29940
k-point 50 : -0.2000-0.4000 0.5000 plane waves: 29940
k-point 51 : 0.4000 0.4000 0.5000 plane waves: 29940
maximum and minimum number of plane-waves per node : 29980 29798
maximum number of plane-waves: 29980
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 18
IXMIN= -15 IYMIN= -15 IZMIN= -18
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 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
NGZ is ok and might be reduce to 80
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 810906. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 334730. kBytes
fftplans : 4844. kBytes
grid : 67583. kBytes
one-center: 870. kBytes
wavefun : 372879. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 29 NGY = 29 NGZ = 37
(NGX =120 NGY =120 NGZ =160)
gives a total of 31117 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 120.0000000 magnetization 14.0000000 14.0000000 14.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 935 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.211
Maximum number of real-space cells 3x 3x 2
Maximum number of reciprocal cells 3x 3x 3
--------------------------------------- Iteration 1( 1) ---------------------------------------
CMBJ = 1.0000
--------------------------------------------
eigenvalue-minimisations : 36224
total energy-change (2. order) : 0.7284401E+04 (-0.5019804E+04)
number of electron 120.0000000 magnetization 14.0000000 14.0000000 14.0000000
augmentation part 120.0000000 magnetization 14.0000000 14.0000000 14.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 287.76821853
Ewald energy TEWEN = -5858.66427061
-Hartree energ DENC = -2660.29818941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -129.69664800
PAW double counting = 7269.43953206 -2231.20764424
entropy T*S EENTRO = -0.00754278
eigenvalues EBANDS = 1705.59453041
atomic energy EATOM = 8901.47307652
---------------------------------------------------
free energy TOTEN = 7284.40106247 eV
energy without entropy = 7284.40860526 energy(sigma->0) = 7284.40483386
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 61952
total energy-change (2. order) :-0.6943793E+03 (-0.6269957E+03)
number of electron 120.0000000 magnetization 14.0000000 14.0000000 14.0000000
augmentation part 120.0000000 magnetization 14.0000000 14.0000000 14.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 287.76821853
Ewald energy TEWEN = -5858.66427061
-Hartree energ DENC = -2660.29818941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -129.69664800
PAW double counting = 7269.43953206 -2231.20764424
entropy T*S EENTRO = -0.00807898
eigenvalues EBANDS = 1011.21571879
atomic energy EATOM = 8901.47307652
---------------------------------------------------
free energy TOTEN = 6590.02171466 eV
energy without entropy = 6590.02979364 energy(sigma->0) = 6590.02575415
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 58752
total energy-change (2. order) :-0.1433927E+03 (-0.1300376E+03)
number of electron 120.0000000 magnetization 14.0000000 14.0000000 14.0000000
augmentation part 120.0000000 magnetization 14.0000000 14.0000000 14.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 287.76821853
Ewald energy TEWEN = -5858.66427061
-Hartree energ DENC = -2660.29818941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -129.69664800
PAW double counting = 7269.43953206 -2231.20764424
entropy T*S EENTRO = -0.00534582
eigenvalues EBANDS = 867.82030375
atomic energy EATOM = 8901.47307652
---------------------------------------------------
free energy TOTEN = 6446.62903279 eV
energy without entropy = 6446.63437860 energy(sigma->0) = 6446.63170570
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 65280
total energy-change (2. order) :-0.3484829E+02 (-0.3361946E+02)
number of electron 120.0000000 magnetization 14.0000000 14.0000000 14.0000000
augmentation part 120.0000000 magnetization 14.0000000 14.0000000 14.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 287.76821853
Ewald energy TEWEN = -5858.66427061
-Hartree energ DENC = -2660.29818941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -129.69664800
PAW double counting = 7269.43953206 -2231.20764424
entropy T*S EENTRO = -0.00497497
eigenvalues EBANDS = 832.97164635
atomic energy EATOM = 8901.47307652
---------------------------------------------------
free energy TOTEN = 6411.78074623 eV
energy without entropy = 6411.78572120 energy(sigma->0) = 6411.78323371
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 63104
total energy-change (2. order) :-0.3504122E+01 (-0.3384807E+01)
number of electron 120.0000018 magnetization -0.6171443 -0.6145373 -0.6129563
augmentation part 7.3846044 magnetization 0.6632883 0.6637685 0.6642207
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 287.76821853
Ewald energy TEWEN = -5858.66427061
-Hartree energ DENC = -2660.29818941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -129.69664800
PAW double counting = 7269.43953206 -2231.20764424
entropy T*S EENTRO = -0.00466062
eigenvalues EBANDS = 829.46720971
atomic energy EATOM = 8901.47307652
---------------------------------------------------
free energy TOTEN = 6408.27662393 eV
energy without entropy = 6408.28128456 energy(sigma->0) = 6408.27895425
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
CMBJ = 2.0000
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1306462E+04 (-0.2926765E+03)
number of electron 120.0000016 magnetization -0.2265599 -0.2277823 -0.2350790
augmentation part 2.6937343 magnetization 0.7368146 0.7356423 0.7376082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 287.76821853
Ewald energy TEWEN = -5858.66427061
-Hartree energ DENC = -2074.38090775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -430.43665536
PAW double counting = 63371.39318052 -58050.10334242
entropy T*S EENTRO = -0.00624665
eigenvalues EBANDS = -1045.23042128
atomic energy EATOM = 8901.47307652
---------------------------------------------------
free energy TOTEN = 5101.81421751 eV
energy without entropy = 5101.82046417 energy(sigma->0) = 5101.81734084
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
CMBJ = 1.0380
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2333101E+03 (-0.1874227E+03)
number of electron 120.0000013 magnetization -0.0189949 -0.0191951 -0.0218797
augmentation part -2.9472441 magnetization 0.6289369 0.6271070 0.6293335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 287.76821853
Ewald energy TEWEN = -5858.66427061
-Hartree energ DENC = -2277.62730799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 42.47985078
PAW double counting = 38480.30403189 -33292.36747726
entropy T*S EENTRO = -0.00000599
eigenvalues EBANDS = -1414.85578257
atomic energy EATOM = 8901.47307652
---------------------------------------------------
free energy TOTEN = 4868.50409264 eV
energy without entropy = 4868.50409863 energy(sigma->0) = 4868.50409564
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
CMBJ = 1.1305
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1109747E+03 (-0.5373321E+02)
number of electron 120.0000013 magnetization -0.0164262 -0.0162824 -0.0181844
augmentation part -5.5868823 magnetization 0.4244110 0.4230919 0.4250333
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 287.76821853
Ewald energy TEWEN = -5858.66427061
-Hartree energ DENC = -2497.28732443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 77.29992546
PAW double counting = 14807.21780453 -9693.42521163
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1266.85285060
atomic energy EATOM = 8901.47307652
---------------------------------------------------
free energy TOTEN = 4757.52936178 eV
energy without entropy = 4757.52936178 energy(sigma->0) = 4757.52936178
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
CMBJ = 1.1878
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3280526E+02 (-0.1980230E+02)
number of electron 120.0000012 magnetization -0.0101985 -0.0100595 -0.0117017
augmentation part -6.3214394 magnetization 0.2467968 0.2463866 0.2480318
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 287.76821853
Ewald energy TEWEN = -5858.66427061
-Hartree energ DENC = -2676.78822821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 114.52795403
PAW double counting = 9182.61145559 -4120.30827819
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1105.89582708
atomic energy EATOM = 8901.47307652
---------------------------------------------------
free energy TOTEN = 4724.72410058 eV
energy without entropy = 4724.72410058 energy(sigma->0) = 4724.72410058
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
CMBJ = 1.2218
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1322408E+02 (-0.6950173E+01)
number of electron 120.0000012 magnetization -0.0068685 -0.0067175 -0.0082540
augmentation part -6.4103103 magnetization 0.1462134 0.1460291 0.1475430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 287.76821853
Ewald energy TEWEN = -5858.66427061
-Hartree energ DENC = -2708.73713468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 119.10918649
PAW double counting = 8345.82472098 -3298.72658227
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1076.54719916
atomic energy EATOM = 8901.47307652
---------------------------------------------------
free energy TOTEN = 4711.50001581 eV
energy without entropy = 4711.50001581 energy(sigma->0) = 4711.50001581
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
CMBJ = 1.2465
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4290010E+01 (-0.2727540E+01)
number of electron 120.0000012 magnetization -0.0056402 -0.0054977 -0.0069560
augmentation part -6.3938506 magnetization 0.1012355 0.1008583 0.1023453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 287.76821853
Ewald energy TEWEN = -5858.66427061
-Hartree energ DENC = -2677.78326006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.85087062
PAW double counting = 8241.05469239 -3193.43416186
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1100.05516001
atomic energy EATOM = 8901.47307652
---------------------------------------------------
free energy TOTEN = 4707.21000553 eV
energy without entropy = 4707.21000553 energy(sigma->0) = 4707.21000553
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
CMBJ = 1.2671
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.7306463E+00 (-0.1905242E+01)
number of electron 120.0000012 magnetization -0.0047518 -0.0046311 -0.0060188
augmentation part -6.3671578 magnetization 0.0847471 0.0842545 0.0857218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 287.76821853
Ewald energy TEWEN = -5858.66427061
-Hartree energ DENC = -2666.32671962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 97.54806052
PAW double counting = 8383.99451117 -3336.05813493
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1103.25538236
atomic energy EATOM = 8901.47307652
---------------------------------------------------
free energy TOTEN = 4706.47935923 eV
energy without entropy = 4706.47935923 energy(sigma->0) = 4706.47935923
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
CMBJ = 1.2862
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.4810140E+00 (-0.8664805E+00)
number of electron 120.0000012 magnetization -0.0038031 -0.0036931 -0.0050218
augmentation part -6.3573818 magnetization 0.0748587 0.0744792 0.0759219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 287.76821853
Ewald energy TEWEN = -5858.66427061
-Hartree energ DENC = -2679.72675712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 92.39203888
PAW double counting = 8619.62199113 -3573.65126063
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1082.25266349
atomic energy EATOM = 8901.47307652
---------------------------------------------------
free energy TOTEN = 4706.96037321 eV
energy without entropy = 4706.96037321 energy(sigma->0) = 4706.96037321
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
CMBJ = 1.3002
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.9735160E+00 (-0.3045062E+00)
number of electron 120.0000012 magnetization -0.0029815 -0.0028813 -0.0041770
augmentation part -6.3585549 magnetization 0.0689273 0.0687529 0.0701794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 287.76821853
Ewald energy TEWEN = -5858.66427061
-Hartree energ DENC = -2694.77307976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.41388367
PAW double counting = 8842.27032667 -3798.67966775
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1060.87459811
atomic energy EATOM = 8901.47307652
---------------------------------------------------
free energy TOTEN = 4707.93388916 eV
energy without entropy = 4707.93388916 energy(sigma->0) = 4707.93388916
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
CMBJ = 1.3080
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.6802754E+00 (-0.1315631E+00)
number of electron 120.0000012 magnetization -0.0024350 -0.0023430 -0.0036450
augmentation part -6.3587974 magnetization 0.0640399 0.0640186 0.0655112
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 287.76821853
Ewald energy TEWEN = -5858.66427061
-Hartree energ DENC = -2701.59705008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 87.49207329
PAW double counting = 9013.76180046 -3971.66594474
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1049.95373882
atomic energy EATOM = 8901.47307652
---------------------------------------------------
free energy TOTEN = 4708.61416454 eV
energy without entropy = 4708.61416454 energy(sigma->0) = 4708.61416454
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
CMBJ = 1.3114
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2949896E+00 (-0.5585313E-01)
number of electron 120.0000012 magnetization -0.0020512 -0.0019653 -0.0032918
augmentation part -6.3572853 magnetization 0.0570891 0.0571483 0.0586993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 287.76821853
Ewald energy TEWEN = -5858.66427061
-Hartree energ DENC = -2702.84446941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 86.24373419
PAW double counting = 9127.78328937 -4086.26982668
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1046.58059780
atomic energy EATOM = 8901.47307652
---------------------------------------------------
free energy TOTEN = 4708.90915410 eV
energy without entropy = 4708.90915410 energy(sigma->0) = 4708.90915410
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
CMBJ = 1.3130
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1164748E+00 (-0.2374764E-01)
number of electron 120.0000012 magnetization -0.0017508 -0.0016696 -0.0030187
augmentation part -6.3587574 magnetization 0.0486539 0.0487512 0.0503224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 287.76821853
Ewald energy TEWEN = -5858.66427061
-Hartree energ DENC = -2702.96296611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 85.50585273
PAW double counting = 9190.94950459 -4149.63402491
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1045.40976183
atomic energy EATOM = 8901.47307652
---------------------------------------------------
free energy TOTEN = 4709.02562891 eV
energy without entropy = 4709.02562891 energy(sigma->0) = 4709.02562891
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
CMBJ = 1.3144
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.8165423E-01 (-0.1230344E-01)
number of electron 120.0000012 magnetization -0.0015265 -0.0014493 -0.0028224
augmentation part -6.3643825 magnetization 0.0411067 0.0412274 0.0428186
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 287.76821853
Ewald energy TEWEN = -5858.66427061
-Hartree energ DENC = -2703.63109989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 85.04570208
PAW double counting = 9218.13534004 -4177.01615462
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1044.00352892
atomic energy EATOM = 8901.47307652
---------------------------------------------------
free energy TOTEN = 4709.10728314 eV
energy without entropy = 4709.10728314 energy(sigma->0) = 4709.10728314
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
CMBJ = 1.3161
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.8023180E-01 (-0.7219444E-02)
number of electron 120.0000012 magnetization -0.0013651 -0.0012909 -0.0026913
augmentation part -6.3709320 magnetization 0.0351994 0.0353426 0.0369759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 287.76821853
Ewald energy TEWEN = -5858.66427061
-Hartree energ DENC = -2704.64657146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 84.66530612
PAW double counting = 9226.45511295 -4185.61941735
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1042.24393976
atomic energy EATOM = 8901.47307652
---------------------------------------------------
free energy TOTEN = 4709.18751494 eV
energy without entropy = 4709.18751494 energy(sigma->0) = 4709.18751494
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
CMBJ = 1.3178
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.8123832E-01 (-0.4208916E-02)
number of electron 120.0000012 magnetization -0.0012545 -0.0011824 -0.0026155
augmentation part -6.3751522 magnetization 0.0307868 0.0309502 0.0326437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 287.76821853
Ewald energy TEWEN = -5858.66427061
-Hartree energ DENC = -2705.58401587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 84.29474736
PAW double counting = 9229.06814545 -4188.51934666
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1040.56780147
atomic energy EATOM = 8901.47307652
---------------------------------------------------
free energy TOTEN = 4709.26875326 eV
energy without entropy = 4709.26875326 energy(sigma->0) = 4709.26875326
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
CMBJ = 1.3193
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.7730322E-01 (-0.2475301E-02)
number of electron 120.0000012 magnetization -0.0011847 -0.0011139 -0.0025897
augmentation part -6.3762221 magnetization 0.0274672 0.0276469 0.0294202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 287.76821853
Ewald energy TEWEN = -5858.66427061
-Hartree energ DENC = -2706.30660158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 83.95161116
PAW double counting = 9232.72158886 -4192.38172890
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1039.21583750
atomic energy EATOM = 8901.47307652
---------------------------------------------------
free energy TOTEN = 4709.34605648 eV
energy without entropy = 4709.34605648 energy(sigma->0) = 4709.34605648
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
CMBJ = 1.3204
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.6818446E-01 (-0.1545356E-02)
number of electron 120.0000012 magnetization -0.0011433 -0.0010731 -0.0026008
augmentation part -6.3752007 magnetization 0.0248328 0.0250239 0.0268951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 287.76821853
Ewald energy TEWEN = -5858.66427061
-Hartree energ DENC = -2706.84271861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 83.66705126
PAW double counting = 9239.09060433 -4198.86548259
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1038.21223788
atomic energy EATOM = 8901.47307652
---------------------------------------------------
free energy TOTEN = 4709.41424094 eV
energy without entropy = 4709.41424094 energy(sigma->0) = 4709.41424094
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
CMBJ = 1.3211
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.5721744E-01 (-0.9842031E-03)
number of electron 120.0000012 magnetization -0.0011193 -0.0010492 -0.0026367
augmentation part -6.3735556 magnetization 0.0226077 0.0228060 0.0247890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 287.76821853
Ewald energy TEWEN = -5858.66427061
-Hartree energ DENC = -2707.23774309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 83.45095321
PAW double counting = 9247.23923028 -4207.06190780
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1037.49609866
atomic energy EATOM = 8901.47307652
---------------------------------------------------
free energy TOTEN = 4709.47145838 eV
energy without entropy = 4709.47145838 energy(sigma->0) = 4709.47145838
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
CMBJ = 1.3216
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.4596693E-01 (-0.6190932E-03)
number of electron 120.0000012 magnetization -0.0011053 -0.0010351 -0.0026891
augmentation part -6.3721839 magnetization 0.0206398 0.0208422 0.0229477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 287.76821853
Ewald energy TEWEN = -5858.66427061
-Hartree energ DENC = -2707.52428927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 83.29289085
PAW double counting = 9255.49880089 -4215.33904509
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1036.98795651
atomic energy EATOM = 8901.47307652
---------------------------------------------------
free energy TOTEN = 4709.51742531 eV
energy without entropy = 4709.51742531 energy(sigma->0) = 4709.51742531
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
CMBJ = 1.3219
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3571863E-01 (-0.3927061E-03)
number of electron 120.0000012 magnetization -0.0010968 -0.0010262 -0.0027533
augmentation part -6.3713029 magnetization 0.0188685 0.0190734 0.0213098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 287.76821853
Ewald energy TEWEN = -5858.66427061
-Hartree energ DENC = -2707.73413503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 83.17454627
PAW double counting = 9262.58797392 -4222.43995573
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1036.61230993
atomic energy EATOM = 8901.47307652
---------------------------------------------------
free energy TOTEN = 4709.55314394 eV
energy without entropy = 4709.55314394 energy(sigma->0) = 4709.55314394
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
CMBJ = 1.3222
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2718102E-01 (-0.2589354E-03)
number of electron 120.0000012 magnetization -0.0010914 -0.0010203 -0.0028269
augmentation part -6.3707662 magnetization 0.0172748 0.0174812 0.0198556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 287.76821853
Ewald energy TEWEN = -5858.66427061
-Hartree energ DENC = -2707.89610916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 83.08084925
PAW double counting = 9267.97630225 -4227.84284392
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1036.31489789
atomic energy EATOM = 8901.47307652
---------------------------------------------------
free energy TOTEN = 4709.58032496 eV
energy without entropy = 4709.58032496 energy(sigma->0) = 4709.58032496
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
CMBJ = 1.3225
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2063229E-01 (-0.1791349E-03)
number of electron 120.0000012 magnetization -0.0010878 -0.0010161 -0.0029088
augmentation part -6.3703839 magnetization 0.0158500 0.0160568 0.0185750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 287.76821853
Ewald energy TEWEN = -5858.66427061
-Hartree energ DENC = -2708.02864634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 83.00388548
PAW double counting = 9271.77633430 -4231.65929183
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1036.06834880
atomic energy EATOM = 8901.47307652
---------------------------------------------------
free energy TOTEN = 4709.60095725 eV
energy without entropy = 4709.60095725 energy(sigma->0) = 4709.60095725
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
CMBJ = 1.3227
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1589219E-01 (-0.1297420E-03)
number of electron 120.0000012 magnetization -0.0010856 -0.0010131 -0.0029985
augmentation part -6.3700644 magnetization 0.0145834 0.0147897 0.0174561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 287.76821853
Ewald energy TEWEN = -5858.66427061
-Hartree energ DENC = -2708.13907525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 82.94093024
PAW double counting = 9274.40359436 -4234.30151866
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1035.86410568
atomic energy EATOM = 8901.47307652
---------------------------------------------------
free energy TOTEN = 4709.61684944 eV
energy without entropy = 4709.61684944 energy(sigma->0) = 4709.61684944
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
CMBJ = 1.3228
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1247090E-01 (-0.9826079E-04)
number of electron 120.0000012 magnetization -0.0010845 -0.0010111 -0.0030956
augmentation part -6.3697925 magnetization 0.0134614 0.0136661 0.0164839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 287.76821853
Ewald energy TEWEN = -5858.66427061
-Hartree energ DENC = -2708.22846414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 82.89081314
PAW double counting = 9276.27771284 -4236.18743766
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1035.70032829
atomic energy EATOM = 8901.47307652
---------------------------------------------------
free energy TOTEN = 4709.62932034 eV
energy without entropy = 4709.62932034 energy(sigma->0) = 4709.62932034
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
CMBJ = 1.3230
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.9894336E-02 (-0.7788909E-04)
number of electron 120.0000012 magnetization -0.0010844 -0.0010100 -0.0032000
augmentation part -6.3695675 magnetization 0.0124672 0.0126696 0.0156421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 287.76821853
Ewald energy TEWEN = -5858.66427061
-Hartree energ DENC = -2708.29775014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 82.85189771
PAW double counting = 9277.69248339 -4237.61095655
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1035.57348417
atomic energy EATOM = 8901.47307652
---------------------------------------------------
free energy TOTEN = 4709.63921468 eV
energy without entropy = 4709.63921468 energy(sigma->0) = 4709.63921468
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
CMBJ = 1.3231
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.7878306E-02 (-0.6465019E-04)
number of electron 120.0000012 magnetization -0.0010852 -0.0010099 -0.0033114
augmentation part -6.3693805 magnetization 0.0115842 0.0117836 0.0149147
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 287.76821853
Ewald energy TEWEN = -5858.66427061
-Hartree energ DENC = -2708.35043780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 82.82196355
PAW double counting = 9278.81311280 -4238.73805338
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1035.47651662
atomic energy EATOM = 8901.47307652
---------------------------------------------------
free energy TOTEN = 4709.64709299 eV
energy without entropy = 4709.64709299 energy(sigma->0) = 4709.64709299
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
CMBJ = 1.3232
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.6281993E-02 (-0.5613960E-04)
number of electron 120.0000012 magnetization -0.0010869 -0.0010105 -0.0034298
augmentation part -6.3692233 magnetization 0.0107973 0.0109933 0.0142868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 287.76821853
Ewald energy TEWEN = -5858.66427061
-Hartree energ DENC = -2708.39116989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 82.79883319
PAW double counting = 9279.72142077 -4239.65121950
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1035.40151402
atomic energy EATOM = 8901.47307652
---------------------------------------------------
free energy TOTEN = 4709.65337498 eV
energy without entropy = 4709.65337498 energy(sigma->0) = 4709.65337498
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
CMBJ = 1.3232
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.5016229E-02 (-0.5085475E-04)
number of electron 120.0000012 magnetization -0.0010895 -0.0010120 -0.0035549
augmentation part -6.3690932 magnetization 0.0100930 0.0102853 0.0137453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 287.76821853
Ewald energy TEWEN = -5858.66427061
-Hartree energ DENC = -2708.42339589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 82.78078997
PAW double counting = 9280.45959181 -4240.39310437
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1035.34251477
atomic energy EATOM = 8901.47307652
---------------------------------------------------
free energy TOTEN = 4709.65839121 eV
energy without entropy = 4709.65839121 energy(sigma->0) = 4709.65839121
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
CMBJ = 1.3233
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.4012579E-02 (-0.4781983E-04)
number of electron 120.0000012 magnetization -0.0010928 -0.0010143 -0.0036866
augmentation part -6.3689885 magnetization 0.0094600 0.0096482 0.0132792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 287.76821853
Ewald energy TEWEN = -5858.66427061
-Hartree energ DENC = -2708.44892782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 82.76661303
PAW double counting = 9281.05601595 -4240.99242899
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1035.29589283
atomic energy EATOM = 8901.47307652
---------------------------------------------------
free energy TOTEN = 4709.66240379 eV
energy without entropy = 4709.66240379 energy(sigma->0) = 4709.66240379
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
CMBJ = 1.3233
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3222335E-02 (-0.4639342E-04)
number of electron 120.0000012 magnetization -0.0010969 -0.0010173 -0.0038249
augmentation part -6.3689055 magnetization 0.0088884 0.0090725 0.0128793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 287.76821853
Ewald energy TEWEN = -5858.66427061
-Hartree energ DENC = -2708.46893024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 82.75545121
PAW double counting = 9281.53485209 -4241.47357579
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1035.25919559
atomic energy EATOM = 8901.47307652
---------------------------------------------------
free energy TOTEN = 4709.66562612 eV
energy without entropy = 4709.66562612 energy(sigma->0) = 4709.66562612
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
CMBJ = 1.3233
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2607590E-02 (-0.4615892E-04)
number of electron 120.0000012 magnetization -0.0011017 -0.0010210 -0.0039697
augmentation part -6.3688398 magnetization 0.0083703 0.0085499 0.0125380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 287.76821853
Ewald energy TEWEN = -5858.66427061
-Hartree energ DENC = -2708.48455796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 82.74669199
PAW double counting = 9281.91773087 -4241.85831415
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1035.23034147
atomic energy EATOM = 8901.47307652
---------------------------------------------------
free energy TOTEN = 4709.66823371 eV
energy without entropy = 4709.66823371 energy(sigma->0) = 4709.66823371
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
CMBJ = 1.3233
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2132846E-02 (-0.4684234E-04)
number of electron 120.0000012 magnetization -0.0011072 -0.0010253 -0.0041211
augmentation part -6.3687879 magnetization 0.0078983 0.0080733 0.0122486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 287.76821853
Ewald energy TEWEN = -5858.66427061
-Hartree energ DENC = -2708.49683378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 82.73986096
PAW double counting = 9282.22368974 -4242.16577354
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1035.20760126
atomic energy EATOM = 8901.47307652
---------------------------------------------------
free energy TOTEN = 4709.67036656 eV
energy without entropy = 4709.67036656 energy(sigma->0) = 4709.67036656
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
CMBJ = 1.3234
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1766647E-02 (-0.4828358E-04)
number of electron 120.0000012 magnetization -0.0011134 -0.0010303 -0.0042790
augmentation part -6.3687476 magnetization 0.0074665 0.0076366 0.0120057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 287.76821853
Ewald energy TEWEN = -5858.66427061
-Hartree energ DENC = -2708.50648235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 82.73456705
PAW double counting = 9282.46899509 -4242.41228979
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1035.18968122
atomic energy EATOM = 8901.47307652
---------------------------------------------------
free energy TOTEN = 4709.67213320 eV
energy without entropy = 4709.67213320 energy(sigma->0) = 4709.67213320
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
CMBJ = 1.3234
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1483847E-02 (-0.5036692E-04)
number of electron 120.0000012 magnetization -0.0011201 -0.0010359 -0.0044436
augmentation part -6.3687167 magnetization 0.0070697 0.0072346 0.0118047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 287.76821853
Ewald energy TEWEN = -5858.66427061
-Hartree energ DENC = -2708.51404204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 82.73050043
PAW double counting = 9282.66642122 -4242.61070297
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1035.17558403
atomic energy EATOM = 8901.47307652
---------------------------------------------------
free energy TOTEN = 4709.67361705 eV
energy without entropy = 4709.67361705 energy(sigma->0) = 4709.67361705
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
CMBJ = 1.3234
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1267220E-02 (-0.5303925E-04)
number of electron 120.0000012 magnetization -0.0011275 -0.0010421 -0.0046151
augmentation part -6.3686933 magnetization 0.0067035 0.0068628 0.0116419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 287.76821853
Ewald energy TEWEN = -5858.66427061
-Hartree energ DENC = -2708.51996207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 82.72741518
PAW double counting = 9282.82600159 -4242.77109622
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1035.16449866
atomic energy EATOM = 8901.47307652
---------------------------------------------------
free energy TOTEN = 4709.67488427 eV
energy without entropy = 4709.67488427 energy(sigma->0) = 4709.67488427
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
CMBJ = 1.3234
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1103595E-02 (-0.5627858E-04)
number of electron 120.0000012 magnetization -0.0011354 -0.0010488 -0.0047938
augmentation part -6.3686761 magnetization 0.0063642 0.0065176 0.0115141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 287.76821853
Ewald energy TEWEN = -5858.66427061
-Hartree energ DENC = -2708.52460220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 82.72511605
PAW double counting = 9282.95562224 -4242.90139305
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1035.15577961
atomic energy EATOM = 8901.47307652
---------------------------------------------------
free energy TOTEN = 4709.67598787 eV
energy without entropy = 4709.67598787 energy(sigma->0) = 4709.67598787
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
CMBJ = 1.3234
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.9817851E-03 (-0.6009202E-04)
number of electron 120.0000012 magnetization -0.0011438 -0.0010561 -0.0049798
augmentation part -6.3686635 magnetization 0.0060485 0.0061956 0.0114188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 287.76821853
Ewald energy TEWEN = -5858.66427061
-Hartree energ DENC = -2708.52823131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 82.72345076
PAW double counting = 9283.06143392 -4243.00777702
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1035.14893113
atomic energy EATOM = 8901.47307652
---------------------------------------------------
free energy TOTEN = 4709.67696965 eV
energy without entropy = 4709.67696965 energy(sigma->0) = 4709.67696965
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
CMBJ = 1.3234
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.8947988E-03 (-0.6448546E-04)
number of electron 120.0000012 magnetization -0.0011528 -0.0010638 -0.0051737
augmentation part -6.3686545 magnetization 0.0057537 0.0058941 0.0113541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 287.76821853
Ewald energy TEWEN = -5858.66427061
-Hartree energ DENC = -2708.53104911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 82.72229291
PAW double counting = 9283.14851088 -4243.09534063
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1035.14357405
atomic energy EATOM = 8901.47307652
---------------------------------------------------
free energy TOTEN = 4709.67786445 eV
energy without entropy = 4709.67786445 energy(sigma->0) = 4709.67786445
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
CMBJ = 1.3234
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.8362425E-03 (-0.6948195E-04)
number of electron 120.0000012 magnetization -0.0011623 -0.0010721 -0.0053757
augmentation part -6.3686482 magnetization 0.0054775 0.0056110 0.0113184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 287.76821853
Ewald energy TEWEN = -5858.66427061
-Hartree energ DENC = -2708.53322109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 82.72154470
PAW double counting = 9283.22083339 -4243.16807888
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1035.13940187
atomic energy EATOM = 8901.47307652
---------------------------------------------------
free energy TOTEN = 4709.67870069 eV
energy without entropy = 4709.67870069 energy(sigma->0) = 4709.67870069
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
CMBJ = 1.3234
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.8011871E-03 (-0.7510360E-04)
number of electron 120.0000012 magnetization -0.0011723 -0.0010808 -0.0055865
augmentation part -6.3686438 magnetization 0.0052180 0.0053442 0.0113104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 287.76821853
Ewald energy TEWEN = -5858.66427061
-Hartree energ DENC = -2708.53488091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 82.72113163
PAW double counting = 9283.28151830 -4243.22912159
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1035.13616999
atomic energy EATOM = 8901.47307652
---------------------------------------------------
free energy TOTEN = 4709.67950188 eV
energy without entropy = 4709.67950188 energy(sigma->0) = 4709.67950188
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
CMBJ = 1.3234
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.7858154E-03 (-0.8137800E-04)
number of electron 120.0000012 magnetization -0.0011829 -0.0010900 -0.0058064
augmentation part -6.3686409 magnetization 0.0049736 0.0050921 0.0113291
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 287.76821853
Ewald energy TEWEN = -5858.66427061
-Hartree energ DENC = -2708.53613140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 82.72099610
PAW double counting = 9283.33307150 -4243.28098499
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1035.13368796
atomic energy EATOM = 8901.47307652
---------------------------------------------------
free energy TOTEN = 4709.68028769 eV
energy without entropy = 4709.68028769 energy(sigma->0) = 4709.68028769
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
CMBJ = 1.3234
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.7869840E-03 (-0.8833194E-04)
number of electron 120.0000012 magnetization -0.0011939 -0.0010997 -0.0060362
augmentation part -6.3686393 magnetization 0.0047427 0.0048532 0.0113739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 287.76821853
Ewald energy TEWEN = -5858.66427061
-Hartree energ DENC = -2708.53705454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 82.72109528
PAW double counting = 9283.37746669 -4243.32565278
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1035.13180441
atomic energy EATOM = 8901.47307652
---------------------------------------------------
free energy TOTEN = 4709.68107468 eV
energy without entropy = 4709.68107468 energy(sigma->0) = 4709.68107468
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
CMBJ = 1.3234
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.8029189E-03 (-0.9596448E-04)
number of electron 120.0000012 magnetization -0.0012055 -0.0011099 -0.0062762
augmentation part -6.3686386 magnetization 0.0045243 0.0046268 0.0114442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 287.76821853
Ewald energy TEWEN = -5858.66427061
-Hartree energ DENC = -2708.53771642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 82.72139787
PAW double counting = 9283.41626610 -4243.36469641
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1035.13039799
atomic energy EATOM = 8901.47307652
---------------------------------------------------
free energy TOTEN = 4709.68187760 eV
energy without entropy = 4709.68187760 energy(sigma->0) = 4709.68187760
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
CMBJ = 1.3234
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.8313497E-03 (-0.1043153E-03)
number of electron 120.0000012 magnetization -0.0012175 -0.0011206 -0.0065270
augmentation part -6.3686388 magnetization 0.0043178 0.0044121 0.0115395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 287.76821853
Ewald energy TEWEN = -5858.66427061
-Hartree energ DENC = -2708.53816955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 82.72188155
PAW double counting = 9283.45074548 -4243.39940030
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1035.12937268
atomic energy EATOM = 8901.47307652
---------------------------------------------------
free energy TOTEN = 4709.68270895 eV
energy without entropy = 4709.68270895 energy(sigma->0) = 4709.68270895
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
CMBJ = 1.3234
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.8712099E-03 (-0.1134132E-03)
number of electron 120.0000012 magnetization -0.0012301 -0.0011317 -0.0067893
augmentation part -6.3686399 magnetization 0.0041224 0.0042085 0.0116599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 287.76821853
Ewald energy TEWEN = -5858.66427061
-Hartree energ DENC = -2708.53845473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 82.72253074
PAW double counting = 9283.48195674 -4243.43082401
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1035.12865302
atomic energy EATOM = 8901.47307652
---------------------------------------------------
free energy TOTEN = 4709.68358016 eV
energy without entropy = 4709.68358016 energy(sigma->0) = 4709.68358016
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
CMBJ = 1.3234
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.9219254E-03 (-0.1232766E-03)
number of electron 120.0000012 magnetization -0.0012431 -0.0011433 -0.0070636
augmentation part -6.3686416 magnetization 0.0039375 0.0040155 0.0118052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 287.76821853
Ewald energy TEWEN = -5858.66427061
-Hartree energ DENC = -2708.53860260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 82.72333416
PAW double counting = 9283.51082096 -4243.45989432
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1035.12818056
atomic energy EATOM = 8901.47307652
---------------------------------------------------
free energy TOTEN = 4709.68450208 eV
energy without entropy = 4709.68450208 energy(sigma->0) = 4709.68450208
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
CMBJ = 1.3234
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.9826726E-03 (-0.1339440E-03)
number of electron 120.0000012 magnetization -0.0012566 -0.0011553 -0.0073503
augmentation part -6.3686440 magnetization 0.0037626 0.0038327 0.0119755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 287.76821853
Ewald energy TEWEN = -5858.66427061
-Hartree energ DENC = -2708.53863710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 82.72428509
PAW double counting = 9283.53812166 -4243.48739994
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1035.12790940
atomic energy EATOM = 8901.47307652
---------------------------------------------------
free energy TOTEN = 4709.68548476 eV
energy without entropy = 4709.68548476 energy(sigma->0) = 4709.68548476
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
CMBJ = 1.3234
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1053033E-02 (-0.1454533E-03)
number of electron 120.0000012 magnetization -0.0012705 -0.0011677 -0.0076502
augmentation part -6.3686470 magnetization 0.0035971 0.0036596 0.0121711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 287.76821853
Ewald energy TEWEN = -5858.66427061
-Hartree energ DENC = -2708.53857680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 82.72538069
PAW double counting = 9283.56452175 -4243.51400872
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1035.12780357
atomic energy EATOM = 8901.47307652
---------------------------------------------------
free energy TOTEN = 4709.68653779 eV
energy without entropy = 4709.68653779 energy(sigma->0) = 4709.68653779
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
CMBJ = 1.3234
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1132845E-02 (-0.1578460E-03)
number of electron 120.0000012 magnetization -0.0012848 -0.0011805 -0.0079636
augmentation part -6.3686508 magnetization 0.0034412 0.0034964 0.0123919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 287.76821853
Ewald energy TEWEN = -5858.66427061
-Hartree energ DENC = -2708.53843575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 82.72662115
PAW double counting = 9283.59058998 -4243.54029405
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1035.12783514
atomic energy EATOM = 8901.47307652
---------------------------------------------------
free energy TOTEN = 4709.68767063 eV
energy without entropy = 4709.68767063 energy(sigma->0) = 4709.68767063
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
CMBJ = 1.3234
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1221872E-02 (-0.1711650E-03)
number of electron 120.0000012 magnetization -0.0012995 -0.0011936 -0.0082910
augmentation part -6.3686553 magnetization 0.0032944 0.0033425 0.0126383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 287.76821853
Ewald energy TEWEN = -5858.66427061
-Hartree energ DENC = -2708.53822441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 82.72800923
PAW double counting = 9283.61681497 -4243.56674875
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1035.12798297
atomic energy EATOM = 8901.47307652
---------------------------------------------------
free energy TOTEN = 4709.68889251 eV
energy without entropy = 4709.68889251 energy(sigma->0) = 4709.68889251
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
CMBJ = 1.3234
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1320223E-02 (-0.1854567E-03)
number of electron 120.0000012 magnetization -0.0013145 -0.0012070 -0.0086331
augmentation part -6.3686606 magnetization 0.0031561 0.0031971 0.0129104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 287.76821853
Ewald energy TEWEN = -5858.66427061
-Hartree energ DENC = -2708.53795023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 82.72954980
PAW double counting = 9283.64361720 -4243.59379725
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1035.12823123
atomic energy EATOM = 8901.47307652
---------------------------------------------------
free energy TOTEN = 4709.69021273 eV
energy without entropy = 4709.69021273 energy(sigma->0) = 4709.69021273
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
CMBJ = 1.3234
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1428060E-02 (-0.2007663E-03)
number of electron 120.0000012 magnetization -0.0013297 -0.0012208 -0.0089902
augmentation part -6.3686666 magnetization 0.0030264 0.0030604 0.0132085
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 287.76821853
Ewald energy TEWEN = -5858.66427061
-Hartree energ DENC = -2708.53761827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 82.73124948
PAW double counting = 9283.67136403 -4243.62181053
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1035.12856837
atomic energy EATOM = 8901.47307652
---------------------------------------------------
free energy TOTEN = 4709.69164079 eV
energy without entropy = 4709.69164079 energy(sigma->0) = 4709.69164079
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
CMBJ = 1.3234
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1545597E-02 (-0.2171391E-03)
number of electron 120.0000012 magnetization -0.0013452 -0.0012348 -0.0093628
augmentation part -6.3686735 magnetization 0.0029051 0.0029322 0.0135325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 287.76821853
Ewald energy TEWEN = -5858.66427061
-Hartree energ DENC = -2708.53723140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 82.73311621
PAW double counting = 9283.70038542 -4243.65112165
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1035.12898663
atomic energy EATOM = 8901.47307652
---------------------------------------------------
free energy TOTEN = 4709.69318639 eV
energy without entropy = 4709.69318639 energy(sigma->0) = 4709.69318639
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
CMBJ = 1.3234
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1673189E-02 (-0.2346185E-03)
number of electron 120.0000012 magnetization -0.0013609 -0.0012489 -0.0097514
augmentation part -6.3686813 magnetization 0.0027920 0.0028119 0.0138828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 287.76821853
Ewald energy TEWEN = -5858.66427061
-Hartree energ DENC = -2708.53679062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 82.73515914
PAW double counting = 9283.73098154 -4243.68203371
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1035.12948122
atomic energy EATOM = 8901.47307652
---------------------------------------------------
free energy TOTEN = 4709.69485957 eV
energy without entropy = 4709.69485957 energy(sigma->0) = 4709.69485957
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
CMBJ = 1.3234
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1811238E-02 (-0.2532481E-03)
number of electron 120.0000012 magnetization -0.0013767 -0.0012633 -0.0101565
augmentation part -6.3686899 magnetization 0.0026871 0.0026998 0.0142595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 287.76821853
Ewald energy TEWEN = -5858.66427061
-Hartree energ DENC = -2708.53629563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 82.73738859
PAW double counting = 9283.76342635 -4243.71482326
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1035.13004968
atomic energy EATOM = 8901.47307652
---------------------------------------------------
free energy TOTEN = 4709.69667081 eV
energy without entropy = 4709.69667081 energy(sigma->0) = 4709.69667081
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
CMBJ = 1.3234
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1960124E-02 (-0.2730670E-03)
number of electron 120.0000012 magnetization -0.0013926 -0.0012777 -0.0105784
augmentation part -6.3686994 magnetization 0.0025897 0.0025949 0.0146628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 287.76821853
Ewald energy TEWEN = -5858.66427061
-Hartree energ DENC = -2708.53574528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 82.73981596
PAW double counting = 9283.79797200 -4243.74974500
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1035.13069117
atomic energy EATOM = 8901.47307652
---------------------------------------------------
free energy TOTEN = 4709.69863094 eV
energy without entropy = 4709.69863094 energy(sigma->0) = 4709.69863094
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
CMBJ = 1.3234
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2120412E-02 (-0.2941122E-03)
number of electron 120.0000012 magnetization -0.0014084 -0.0012921 -0.0110176
augmentation part -6.3687098 magnetization 0.0024999 0.0024974 0.0150930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 287.76821853
Ewald energy TEWEN = -5858.66427061
-Hartree energ DENC = -2708.53513756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 82.74245368
PAW double counting = 9283.83485321 -4243.78703628
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1035.13140614
atomic energy EATOM = 8901.47307652
---------------------------------------------------
free energy TOTEN = 4709.70075135 eV
energy without entropy = 4709.70075135 energy(sigma->0) = 4709.70075135
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
CMBJ = 1.3234
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2292553E-02 (-0.3164177E-03)
number of electron 120.0000012 magnetization -0.0014243 -0.0013065 -0.0114745
augmentation part -6.3687212 magnetization 0.0024173 0.0024071 0.0155502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 287.76821853
Ewald energy TEWEN = -5858.66427061
-Hartree energ DENC = -2708.53446997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 82.74531528
PAW double counting = 9283.87429026 -4243.82692013
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1035.13219597
atomic energy EATOM = 8901.47307652
---------------------------------------------------
free energy TOTEN = 4709.70304390 eV
energy without entropy = 4709.70304390 energy(sigma->0) = 4709.70304390
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
CMBJ = 1.3234
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2477114E-02 (-0.3400125E-03)
number of electron 120.0000012 magnetization -0.0014400 -0.0013209 -0.0119495
augmentation part -6.3687337 magnetization 0.0023418 0.0023236 0.0160347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 287.76821853
Ewald energy TEWEN = -5858.66427061
-Hartree energ DENC = -2708.53373942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 82.74841516
PAW double counting = 9283.91649454 -4243.86961077
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1035.13306294
atomic energy EATOM = 8901.47307652
---------------------------------------------------
free energy TOTEN = 4709.70552102 eV
energy without entropy = 4709.70552102 energy(sigma->0) = 4709.70552102
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
CMBJ = 1.3234
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2674594E-02 (-0.3649202E-03)
number of electron 120.0000012 magnetization -0.0014555 -0.0013351 -0.0124430
augmentation part -6.3687471 magnetization 0.0022733 0.0022469 0.0165467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 287.76821853
Ewald energy TEWEN = -5858.66427061
-Hartree energ DENC = -2708.53294236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 82.75176869
PAW double counting = 9283.96167090 -4243.91531599
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1035.13401007
atomic energy EATOM = 8901.47307652
---------------------------------------------------
free energy TOTEN = 4709.70819561 eV
energy without entropy = 4709.70819561 energy(sigma->0) = 4709.70819561
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
CMBJ = 1.3234
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2885579E-02 (-0.3911582E-03)
number of electron 120.0000012 magnetization -0.0014707 -0.0013490 -0.0129555
augmentation part -6.3687617 magnetization 0.0022113 0.0021766 0.0170863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 287.76821853
Ewald energy TEWEN = -5858.66427061
-Hartree energ DENC = -2708.53207452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 82.75539175
PAW double counting = 9284.01003172 -4243.96425111
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1035.13504109
atomic energy EATOM = 8901.47307652
---------------------------------------------------
free energy TOTEN = 4709.71108119 eV
energy without entropy = 4709.71108119 energy(sigma->0) = 4709.71108119
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
CMBJ = 1.3234
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3110624E-02 (-0.4187401E-03)
number of electron 120.0000012 magnetization -0.0014857 -0.0013627 -0.0134872
augmentation part -6.3687774 magnetization 0.0021559 0.0021127 0.0176536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 287.76821853
Ewald energy TEWEN = -5858.66427061
-Hartree energ DENC = -2708.53113138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 82.75930121
PAW double counting = 9284.06178077 -4244.01662315
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1035.13616007
atomic energy EATOM = 8901.47307652
---------------------------------------------------
free energy TOTEN = 4709.71419181 eV
energy without entropy = 4709.71419181 energy(sigma->0) = 4709.71419181
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
CMBJ = 1.3234
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3350192E-02 (-0.4476718E-03)
number of electron 120.0000012 magnetization -0.0015001 -0.0013760 -0.0140385
augmentation part -6.3687942 magnetization 0.0021066 0.0020547 0.0182488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 287.76821853
Ewald energy TEWEN = -5858.66427061
-Hartree energ DENC = -2708.53010828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 82.76351462
PAW double counting = 9284.11711733 -4244.07263481
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1035.13737130
atomic energy EATOM = 8901.47307652
---------------------------------------------------
free energy TOTEN = 4709.71754200 eV
energy without entropy = 4709.71754200 energy(sigma->0) = 4709.71754200
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
CMBJ = 1.3234
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3604901E-02 (-0.4779555E-03)
number of electron 120.0000012 magnetization -0.0015141 -0.0013888 -0.0146098
augmentation part -6.3688123 magnetization 0.0020633 0.0020027 0.0188719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 287.76821853
Ewald energy TEWEN = -5858.66427061
-Hartree energ DENC = -2708.52900028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 82.76805044
PAW double counting = 9284.17624061 -4244.13248875
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1035.13867955
atomic energy EATOM = 8901.47307652
---------------------------------------------------
free energy TOTEN = 4709.72114691 eV
energy without entropy = 4709.72114691 energy(sigma->0) = 4709.72114691
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
CMBJ = 1.3234
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3875177E-02 (-0.5095833E-03)
number of electron 120.0000012 magnetization -0.0015275 -0.0014010 -0.0152013
augmentation part -6.3688316 magnetization 0.0020253 0.0019557 0.0195229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 287.76821853
Ewald energy TEWEN = -5858.66427061
-Hartree energ DENC = -2708.52780222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 82.77292778
PAW double counting = 9284.23934902 -4244.19638729
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1035.14008966
atomic energy EATOM = 8901.47307652
---------------------------------------------------
free energy TOTEN = 4709.72502208 eV
energy without entropy = 4709.72502208 energy(sigma->0) = 4709.72502208
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
CMBJ = 1.3234
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.4161618E-02 (-0.5425459E-03)
number of electron 120.0000012 magnetization -0.0015403 -0.0014127 -0.0158134
augmentation part -6.3688523 magnetization 0.0019932 0.0019147 0.0202016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 287.76821853
Ewald energy TEWEN = -5858.66427061
-Hartree energ DENC = -2708.52650877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 82.77816629
PAW double counting = 9284.30664218 -4244.26453401
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1035.14160643
atomic energy EATOM = 8901.47307652
---------------------------------------------------
free energy TOTEN = 4709.72918370 eV
energy without entropy = 4709.72918370 energy(sigma->0) = 4709.72918370
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
CMBJ = 1.3234
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.4464487E-02 (-0.5768208E-03)
number of electron 120.0000012 magnetization -0.0015523 -0.0014237 -0.0164463
augmentation part -6.3688744 magnetization 0.0019669 0.0018791 0.0209079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 287.76821853
Ewald energy TEWEN = -5858.66427061
-Hartree energ DENC = -2708.52511460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 82.78378611
PAW double counting = 9284.37832090 -4244.33713396
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1035.14323471
atomic energy EATOM = 8901.47307652
---------------------------------------------------
free energy TOTEN = 4709.73364819 eV
energy without entropy = 4709.73364819 energy(sigma->0) = 4709.73364819
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
CMBJ = 1.3234
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.4784297E-02 (-0.6123888E-03)
number of electron 120.0000012 magnetization -0.0015635 -0.0014338 -0.0171003
augmentation part -6.3688980 magnetization 0.0019461 0.0018489 0.0216413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 287.76821853
Ewald energy TEWEN = -5858.66427061
-Hartree energ DENC = -2708.52361396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 82.78980794
PAW double counting = 9284.45458855 -4244.41439492
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1035.14497957
atomic energy EATOM = 8901.47307652
---------------------------------------------------
free energy TOTEN = 4709.73843248 eV
energy without entropy = 4709.73843248 energy(sigma->0) = 4709.73843248
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
CMBJ = 1.3234
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.5121346E-02 (-0.6492213E-03)
number of electron 120.0000012 magnetization -0.0015737 -0.0014431 -0.0177757
augmentation part -6.3689231 magnetization 0.0019303 0.0018236 0.0224013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 287.76821853
Ewald energy TEWEN = -5858.66427061
-Hartree energ DENC = -2708.52200102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 82.79625275
PAW double counting = 9284.53565538 -4244.49653167
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1035.14684605
atomic energy EATOM = 8901.47307652
---------------------------------------------------
free energy TOTEN = 4709.74355383 eV
energy without entropy = 4709.74355383 energy(sigma->0) = 4709.74355383
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
CMBJ = 1.3234
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.5475975E-02 (-0.6872932E-03)
number of electron 120.0000012 magnetization -0.0015830 -0.0014515 -0.0184725
augmentation part -6.3689497 magnetization 0.0019196 0.0018032 0.0231873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 287.76821853
Ewald energy TEWEN = -5858.66427061
-Hartree energ DENC = -2708.52027008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 82.80314178
PAW double counting = 9284.62173807 -4244.58376545
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1035.14883895
atomic energy EATOM = 8901.47307652
---------------------------------------------------
free energy TOTEN = 4709.74902981 eV
energy without entropy = 4709.74902981 energy(sigma->0) = 4709.74902981
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 76) ---------------------------------------
CMBJ = 1.3234
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.5848467E-02 (-0.7265816E-03)
number of electron 120.0000012 magnetization -0.0015912 -0.0014589 -0.0191910
augmentation part -6.3689780 magnetization 0.0019144 0.0017882 0.0239982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 287.76821853
Ewald energy TEWEN = -5858.66427061
-Hartree energ DENC = -2708.51841558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 82.81049657
PAW double counting = 9284.71305733 -4244.67632172
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1035.15096276
atomic energy EATOM = 8901.47307652
---------------------------------------------------
free energy TOTEN = 4709.75487827 eV
energy without entropy = 4709.75487827 energy(sigma->0) = 4709.75487827
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 77) ---------------------------------------
CMBJ = 1.3234
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.6238911E-02 (-0.7670545E-03)
number of electron 120.0000012 magnetization -0.0015984 -0.0014652 -0.0199314
augmentation part -6.3690080 magnetization 0.0019140 0.0017778 0.0248331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 287.76821853
Ewald energy TEWEN = -5858.66427061
-Hartree energ DENC = -2708.51643200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 82.81833890
PAW double counting = 9284.80983627 -4244.77442874
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1035.15322170
atomic energy EATOM = 8901.47307652
---------------------------------------------------
free energy TOTEN = 4709.76111718 eV
energy without entropy = 4709.76111718 energy(sigma->0) = 4709.76111718
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 78) ---------------------------------------
CMBJ = 1.3234
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.6647557E-02 (-0.8087014E-03)
number of electron 120.0000012 magnetization -0.0016044 -0.0014704 -0.0206937
augmentation part -6.3690397 magnetization 0.0019184 0.0017720 0.0256906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 287.76821853
Ewald energy TEWEN = -5858.66427061
-Hartree energ DENC = -2708.51431407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 82.82669078
PAW double counting = 9284.91230167 -4244.87831844
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1035.15561964
atomic energy EATOM = 8901.47307652
---------------------------------------------------
free energy TOTEN = 4709.76776474 eV
energy without entropy = 4709.76776474 energy(sigma->0) = 4709.76776474
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 79) ---------------------------------------
CMBJ = 1.3234
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.7074495E-02 (-0.8515146E-03)
number of electron 120.0000012 magnetization -0.0016092 -0.0014744 -0.0214780
augmentation part -6.3690734 magnetization 0.0019273 0.0017707 0.0265691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 287.76821853
Ewald energy TEWEN = -5858.66427061
-Hartree energ DENC = -2708.51205679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 82.83557424
PAW double counting = 9285.02068977 -4244.98823232
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1035.15816009
atomic energy EATOM = 8901.47307652
---------------------------------------------------
free energy TOTEN = 4709.77483923 eV
energy without entropy = 4709.77483923 energy(sigma->0) = 4709.77483923
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 80) ---------------------------------------
CMBJ = 1.3234
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.7519891E-02 (-0.8954997E-03)
number of electron 120.0000012 magnetization -0.0016129 -0.0014773 -0.0222844
augmentation part -6.3691089 magnetization 0.0019409 0.0017738 0.0274667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 287.76821853
Ewald energy TEWEN = -5858.66427061
-Hartree energ DENC = -2708.50965492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 82.84501128
PAW double counting = 9285.13524678 -4245.10442189
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1035.16084656
atomic energy EATOM = 8901.47307652
---------------------------------------------------
free energy TOTEN = 4709.78235913 eV
energy without entropy = 4709.78235913 energy(sigma->0) = 4709.78235913
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 81) ---------------------------------------
CMBJ = 1.3234
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.7983768E-02 (-0.9406732E-03)
number of electron 120.0000012 magnetization -0.0016154 -0.0014790 -0.0231129
augmentation part -6.3691465 magnetization 0.0019587 0.0017811 0.0283814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 287.76821853
Ewald energy TEWEN = -5858.66427061
-Hartree energ DENC = -2708.50710343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 82.85502400
PAW double counting = 9285.25622707 -4245.22714680
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1035.16368238
atomic energy EATOM = 8901.47307652
---------------------------------------------------
free energy TOTEN = 4709.79034289 eV
energy without entropy = 4709.79034289 energy(sigma->0) = 4709.79034289
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 82) ---------------------------------------
CMBJ = 1.3234
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.8466346E-02 (-0.9870766E-03)
number of electron 120.0000012 magnetization -0.0016168 -0.0014795 -0.0239635
augmentation part -6.3691861 magnetization 0.0019805 0.0017923 0.0293108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 287.76821853
Ewald energy TEWEN = -5858.66427061
-Hartree energ DENC = -2708.50439765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 82.86563453
PAW double counting = 9285.38389631 -4245.35667781
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1035.16667058
atomic energy EATOM = 8901.47307652
---------------------------------------------------
free energy TOTEN = 4709.79880924 eV
energy without entropy = 4709.79880924 energy(sigma->0) = 4709.79880924
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 83) ---------------------------------------
CMBJ = 1.3234
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.8967828E-02 (-0.1034771E-02)
number of electron 120.0000012 magnetization -0.0016171 -0.0014789 -0.0248362
augmentation part -6.3692280 magnetization 0.0020061 0.0018071 0.0302525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 287.76821853
Ewald energy TEWEN = -5858.66427061
-Hartree energ DENC = -2708.50153308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 82.87686521
PAW double counting = 9285.51853084 -4245.49329640
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1035.16981393
atomic energy EATOM = 8901.47307652
---------------------------------------------------
free energy TOTEN = 4709.80777707 eV
energy without entropy = 4709.80777707 energy(sigma->0) = 4709.80777707
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 84) ---------------------------------------
CMBJ = 1.3234
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.9488590E-02 (-0.1083843E-02)
number of electron 120.0000012 magnetization -0.0016164 -0.0014772 -0.0257308
augmentation part -6.3692722 magnetization 0.0020365 0.0018266 0.0312033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 287.76821853
Ewald energy TEWEN = -5858.66427061
-Hartree energ DENC = -2708.49850528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 82.88873846
PAW double counting = 9285.66042020 -4245.63729699
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1035.17311517
atomic energy EATOM = 8901.47307652
---------------------------------------------------
free energy TOTEN = 4709.81726566 eV
energy without entropy = 4709.81726566 energy(sigma->0) = 4709.81726566
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 85) ---------------------------------------
CMBJ = 1.3234
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1002902E-01 (-0.1134376E-02)
number of electron 120.0000012 magnetization -0.0016149 -0.0014746 -0.0266473
augmentation part -6.3693187 magnetization 0.0020707 0.0018496 0.0321603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 287.76821853
Ewald energy TEWEN = -5858.66427061
-Hartree energ DENC = -2708.49530976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 82.90127708
PAW double counting = 9285.80986732 -4245.78898709
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1035.17657732
atomic energy EATOM = 8901.47307652
---------------------------------------------------
free energy TOTEN = 4709.82729467 eV
energy without entropy = 4709.82729467 energy(sigma->0) = 4709.82729467
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 86) ---------------------------------------
CMBJ = 1.3234
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1058974E-01 (-0.1186501E-02)
number of electron 120.0000012 magnetization -0.0016125 -0.0014711 -0.0275855
augmentation part -6.3693679 magnetization 0.0021083 0.0018759 0.0331201
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 287.76821853
Ewald energy TEWEN = -5858.66427061
-Hartree energ DENC = -2708.49194243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 82.91450445
PAW double counting = 9285.96719134 -4245.94869004
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1035.18020335
atomic energy EATOM = 8901.47307652
---------------------------------------------------
free energy TOTEN = 4709.83788441 eV
energy without entropy = 4709.83788441 energy(sigma->0) = 4709.83788441
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 87) ---------------------------------------
CMBJ = 1.3234
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1117167E-01 (-0.1240358E-02)
number of electron 120.0000012 magnetization -0.0016096 -0.0014669 -0.0285453
augmentation part -6.3694197 magnetization 0.0021489 0.0019050 0.0340790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 287.76821853
Ewald energy TEWEN = -5858.66427061
-Hartree energ DENC = -2708.48839896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 82.92844480
PAW double counting = 9286.13272706 -4246.11674461
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1035.18399664
atomic energy EATOM = 8901.47307652
---------------------------------------------------
free energy TOTEN = 4709.84905608 eV
energy without entropy = 4709.84905608 energy(sigma->0) = 4709.84905608
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 88) ---------------------------------------
CMBJ = 1.3234
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1177602E-01 (-0.1296091E-02)
number of electron 120.0000012 magnetization -0.0016063 -0.0014621 -0.0295265
augmentation part -6.3694743 magnetization 0.0021924 0.0019367 0.0350334
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 287.76821853
Ewald energy TEWEN = -5858.66427061
-Hartree energ DENC = -2708.48467455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 82.94312344
PAW double counting = 9286.30682740 -4246.29350711
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1035.18796152
atomic energy EATOM = 8901.47307652
---------------------------------------------------
free energy TOTEN = 4709.86083210 eV
energy without entropy = 4709.86083210 energy(sigma->0) = 4709.86083210
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 89) ---------------------------------------
CMBJ = 1.3234
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1240428E-01 (-0.1353847E-02)
number of electron 120.0000012 magnetization -0.0016029 -0.0014569 -0.0305290
augmentation part -6.3695320 magnetization 0.0022384 0.0019709 0.0359797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 287.76821853
Ewald energy TEWEN = -5858.66427061
-Hartree energ DENC = -2708.48076420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 82.95856729
PAW double counting = 9286.48986338 -4246.47935152
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1035.19210300
atomic energy EATOM = 8901.47307652
---------------------------------------------------
free energy TOTEN = 4709.87323639 eV
energy without entropy = 4709.87323639 energy(sigma->0) = 4709.87323639
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 90) ---------------------------------------
CMBJ = 1.3234
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1305840E-01 (-0.1413771E-02)
number of electron 120.0000012 magnetization -0.0015995 -0.0014515 -0.0315524
augmentation part -6.3695930 magnetization 0.0022876 0.0020082 0.0369140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 287.76821853
Ewald energy TEWEN = -5858.66427061
-Hartree energ DENC = -2708.47666263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 82.97480537
PAW double counting = 9286.68222560 -4246.67467104
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1035.19642695
atomic energy EATOM = 8901.47307652
---------------------------------------------------
free energy TOTEN = 4709.88629479 eV
energy without entropy = 4709.88629479 energy(sigma->0) = 4709.88629479
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 91) ---------------------------------------
CMBJ = 1.3234
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1374065E-01 (-0.1475965E-02)
number of electron 120.0000012 magnetization -0.0015964 -0.0014462 -0.0325966
augmentation part -6.3696575 magnetization 0.0023393 0.0020479 0.0378328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 287.76821853
Ewald energy TEWEN = -5858.66427061
-Hartree energ DENC = -2708.47236365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 82.99186922
PAW double counting = 9286.88432546 -4246.87987945
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1035.20094059
atomic energy EATOM = 8901.47307652
---------------------------------------------------
free energy TOTEN = 4709.90003544 eV
energy without entropy = 4709.90003544 energy(sigma->0) = 4709.90003544
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 92) ---------------------------------------
CMBJ = 1.3234
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1445362E-01 (-0.1540527E-02)
number of electron 120.0000012 magnetization -0.0015939 -0.0014413 -0.0336614
augmentation part -6.3697258 magnetization 0.0023933 0.0020896 0.0387326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 287.76821853
Ewald energy TEWEN = -5858.66427061
-Hartree energ DENC = -2708.46786170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 83.00979337
PAW double counting = 9287.09660011 -4247.09541585
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1035.20565131
atomic energy EATOM = 8901.47307652
---------------------------------------------------
free energy TOTEN = 4709.91448906 eV
energy without entropy = 4709.91448906 energy(sigma->0) = 4709.91448906
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 93) ---------------------------------------
CMBJ = 1.3234
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1520034E-01 (-0.1607500E-02)
number of electron 120.0000012 magnetization -0.0015924 -0.0014369 -0.0347467
augmentation part -6.3697983 magnetization 0.0024485 0.0021327 0.0396105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 287.76821853
Ewald energy TEWEN = -5858.66427061
-Hartree energ DENC = -2708.46315039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 83.02861561
PAW double counting = 9287.31951224 -4247.32174483
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1035.21056768
atomic energy EATOM = 8901.47307652
---------------------------------------------------
free energy TOTEN = 4709.92968940 eV
energy without entropy = 4709.92968940 energy(sigma->0) = 4709.92968940
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 94) ---------------------------------------
CMBJ = 1.3234
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1598403E-01 (-0.1676881E-02)
number of electron 120.0000012 magnetization -0.0015920 -0.0014333 -0.0358521
augmentation part -6.3698752 magnetization 0.0025049 0.0021769 0.0404640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 287.76821853
Ewald energy TEWEN = -5858.66427061
-Hartree energ DENC = -2708.45822030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 83.04837742
PAW double counting = 9287.55355413 -4247.55936042
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1035.21570184
atomic energy EATOM = 8901.47307652
---------------------------------------------------
free energy TOTEN = 4709.94567343 eV
energy without entropy = 4709.94567343 energy(sigma->0) = 4709.94567343
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 95) ---------------------------------------
CMBJ = 1.3234
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1680812E-01 (-0.1748632E-02)
number of electron 120.0000012 magnetization -0.0015932 -0.0014309 -0.0369778
augmentation part -6.3699569 magnetization 0.0025622 0.0022222 0.0412912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 287.76821853
Ewald energy TEWEN = -5858.66427061
-Hartree energ DENC = -2708.45305997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 83.06912414
PAW double counting = 9287.79925212 -4247.80879081
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1035.22106836
atomic energy EATOM = 8901.47307652
---------------------------------------------------
free energy TOTEN = 4709.96248155 eV
energy without entropy = 4709.96248155 energy(sigma->0) = 4709.96248155
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 96) ---------------------------------------
CMBJ = 1.3234
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1767610E-01 (-0.1822682E-02)
number of electron 120.0000012 magnetization -0.0015961 -0.0014299 -0.0381234
augmentation part -6.3700435 magnetization 0.0026204 0.0022683 0.0420908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 287.76821853
Ewald energy TEWEN = -5858.66427061
-Hartree energ DENC = -2708.44765746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 83.09090485
PAW double counting = 9288.05717092 -4248.07060250
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1035.22668260
atomic energy EATOM = 8901.47307652
---------------------------------------------------
free energy TOTEN = 4709.98015765 eV
energy without entropy = 4709.98015765 energy(sigma->0) = 4709.98015765
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 97) ---------------------------------------
CMBJ = 1.3234
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1859142E-01 (-0.1898937E-02)
number of electron 120.0000012 magnetization -0.0016010 -0.0014304 -0.0392890
augmentation part -6.3701356 magnetization 0.0026791 0.0023153 0.0428621
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 287.76821853
Ewald energy TEWEN = -5858.66427061
-Hartree energ DENC = -2708.44199909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 83.11377272
PAW double counting = 9288.32790633 -4248.34539345
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1035.23256188
atomic energy EATOM = 8901.47307652
---------------------------------------------------
free energy TOTEN = 4709.99874907 eV
energy without entropy = 4709.99874907 energy(sigma->0) = 4709.99874907
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 98) ---------------------------------------
CMBJ = 1.3234
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.1955742E-01 (-0.1977325E-02)
number of electron 120.0000012 magnetization -0.0016082 -0.0014328 -0.0404744
augmentation part -6.3702333 magnetization 0.0027383 0.0023627 0.0436049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 287.76821853
Ewald energy TEWEN = -5858.66427061
-Hartree energ DENC = -2708.43606409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 83.13778580
PAW double counting = 9288.61208462 -4248.63379317
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1035.23873111
atomic energy EATOM = 8901.47307652
---------------------------------------------------
free energy TOTEN = 4710.01830648 eV
energy without entropy = 4710.01830648 energy(sigma->0) = 4710.01830648
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 99) ---------------------------------------
CMBJ = 1.3234
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2057727E-01 (-0.2057825E-02)
number of electron 120.0000012 magnetization -0.0016179 -0.0014373 -0.0416797
augmentation part -6.3703370 magnetization 0.0027975 0.0024102 0.0443197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 287.76821853
Ewald energy TEWEN = -5858.66427061
-Hartree energ DENC = -2708.42983029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 83.16300590
PAW double counting = 9288.91037152 -4248.93647227
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1035.24521554
atomic energy EATOM = 8901.47307652
---------------------------------------------------
free energy TOTEN = 4710.03888376 eV
energy without entropy = 4710.03888376 energy(sigma->0) = 4710.03888376
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 100) ---------------------------------------
CMBJ = 1.3234
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2165391E-01 (-0.2140473E-02)
number of electron 120.0000012 magnetization -0.0016302 -0.0014439 -0.0429049
augmentation part -6.3704468 magnetization 0.0028566 0.0024580 0.0450077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 287.76821853
Ewald energy TEWEN = -5858.66427061
-Hartree energ DENC = -2708.42327479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 83.18949871
PAW double counting = 9289.22346836 -4249.25413810
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1035.25204095
atomic energy EATOM = 8901.47307652
---------------------------------------------------
free energy TOTEN = 4710.06053767 eV
energy without entropy = 4710.06053767 energy(sigma->0) = 4710.06053767
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 101) ---------------------------------------
CMBJ = 1.3234
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2278988E-01 (-0.2225349E-02)
number of electron 120.0000012 magnetization -0.0016454 -0.0014530 -0.0441500
augmentation part -6.3705631 magnetization 0.0029156 0.0025059 0.0456715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 287.76821853
Ewald energy TEWEN = -5858.66427061
-Hartree energ DENC = -2708.41637264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 83.21733288
PAW double counting = 9289.55212298 -4249.58754606
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1035.25923405
atomic energy EATOM = 8901.47307652
---------------------------------------------------
free energy TOTEN = 4710.08332754 eV
energy without entropy = 4710.08332754 energy(sigma->0) = 4710.08332754
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 102) ---------------------------------------
CMBJ = 1.3234
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2398692E-01 (-0.2312604E-02)
number of electron 120.0000012 magnetization -0.0016635 -0.0014646 -0.0454152
augmentation part -6.3706860 magnetization 0.0029745 0.0025539 0.0463146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 287.76821853
Ewald energy TEWEN = -5858.66427061
-Hartree energ DENC = -2708.40909687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 83.24657949
PAW double counting = 9289.89713536 -4249.93750475
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1035.26682321
atomic energy EATOM = 8901.47307652
---------------------------------------------------
free energy TOTEN = 4710.10731447 eV
energy without entropy = 4710.10731447 energy(sigma->0) = 4710.10731447
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 103) ---------------------------------------
CMBJ = 1.3234
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2524659E-01 (-0.2402444E-02)
number of electron 120.0000012 magnetization -0.0016847 -0.0014787 -0.0467006
augmentation part -6.3708157 magnetization 0.0030341 0.0026028 0.0469407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 287.76821853
Ewald energy TEWEN = -5858.66427061
-Hartree energ DENC = -2708.40141990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 83.27731196
PAW double counting = 9290.25933256 -4250.30485134
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1035.27483667
atomic energy EATOM = 8901.47307652
---------------------------------------------------
free energy TOTEN = 4710.13256106 eV
energy without entropy = 4710.13256106 energy(sigma->0) = 4710.13256106
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 104) ---------------------------------------
CMBJ = 1.3234
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2656957E-01 (-0.2495125E-02)
number of electron 120.0000012 magnetization -0.0017089 -0.0014956 -0.0480061
augmentation part -6.3709523 magnetization 0.0030948 0.0026531 0.0475534
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 287.76821853
Ewald energy TEWEN = -5858.66427061
-Hartree energ DENC = -2708.39331272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 83.30960549
PAW double counting = 9290.63955670 -4250.69043909
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1035.28330420
atomic energy EATOM = 8901.47307652
---------------------------------------------------
free energy TOTEN = 4710.15913063 eV
energy without entropy = 4710.15913063 energy(sigma->0) = 4710.15913063
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 105) ---------------------------------------
CMBJ = 1.3234
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2795698E-01 (-0.2591011E-02)
number of electron 120.0000012 magnetization -0.0017362 -0.0015151 -0.0493315
augmentation part -6.3710960 magnetization 0.0031563 0.0027043 0.0481561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 287.76821853
Ewald energy TEWEN = -5858.66427061
-Hartree energ DENC = -2708.38474733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 83.34353683
PAW double counting = 9291.03865771 -4251.09512807
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1035.29225598
atomic energy EATOM = 8901.47307652
---------------------------------------------------
free energy TOTEN = 4710.18708760 eV
energy without entropy = 4710.18708760 energy(sigma->0) = 4710.18708760
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 106) ---------------------------------------
CMBJ = 1.3234
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2941093E-01 (-0.2690462E-02)
number of electron 120.0000012 magnetization -0.0017666 -0.0015374 -0.0506769
augmentation part -6.3712469 magnetization 0.0032181 0.0027561 0.0487524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 287.76821853
Ewald energy TEWEN = -5858.66427061
-Hartree energ DENC = -2708.37569533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 83.37918398
PAW double counting = 9291.45752301 -4251.51981627
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1035.30172129
atomic energy EATOM = 8901.47307652
---------------------------------------------------
free energy TOTEN = 4710.21649854 eV
energy without entropy = 4710.21649854 energy(sigma->0) = 4710.21649854
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 107) ---------------------------------------
CMBJ = 1.3234
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3091722E-01 (-0.2794332E-02)
number of electron 120.0000012 magnetization -0.0018000 -0.0015623 -0.0520424
augmentation part -6.3714051 magnetization 0.0032800 0.0028081 0.0493480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 287.76821853
Ewald energy TEWEN = -5858.66427061
-Hartree energ DENC = -2708.36612857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 83.41662538
PAW double counting = 9291.89709908 -4251.96546049
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1035.31174408
atomic energy EATOM = 8901.47307652
---------------------------------------------------
free energy TOTEN = 4710.24741576 eV
energy without entropy = 4710.24741576 energy(sigma->0) = 4710.24741576
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 108) ---------------------------------------
CMBJ = 1.3234
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3249754E-01 (-0.2902867E-02)
number of electron 120.0000012 magnetization -0.0018363 -0.0015898 -0.0534282
augmentation part -6.3715707 magnetization 0.0033420 0.0028603 0.0499480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 287.76821853
Ewald energy TEWEN = -5858.66427061
-Hartree energ DENC = -2708.35602783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 83.45594353
PAW double counting = 9292.35837038 -4252.43306007
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1035.32233715
atomic energy EATOM = 8901.47307652
---------------------------------------------------
free energy TOTEN = 4710.27991330 eV
energy without entropy = 4710.27991330 energy(sigma->0) = 4710.27991330
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 109) ---------------------------------------
CMBJ = 1.3234
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3414932E-01 (-0.3016062E-02)
number of electron 120.0000012 magnetization -0.0018753 -0.0016197 -0.0548344
augmentation part -6.3717439 magnetization 0.0034039 0.0029126 0.0505575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 287.76821853
Ewald energy TEWEN = -5858.66427061
-Hartree energ DENC = -2708.34537255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 83.49722211
PAW double counting = 9292.84240901 -4252.92370984
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1035.33351056
atomic energy EATOM = 8901.47307652
---------------------------------------------------
free energy TOTEN = 4710.31406262 eV
energy without entropy = 4710.31406262 energy(sigma->0) = 4710.31406262
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 110) ---------------------------------------
CMBJ = 1.3234
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3586836E-01 (-0.3133910E-02)
number of electron 120.0000012 magnetization -0.0019167 -0.0016518 -0.0562606
augmentation part -6.3719249 magnetization 0.0034657 0.0029648 0.0511792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 287.76821853
Ewald energy TEWEN = -5858.66427061
-Hartree energ DENC = -2708.33413499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 83.54054325
PAW double counting = 9293.35031801 -4253.43853155
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1035.34528817
atomic energy EATOM = 8901.47307652
---------------------------------------------------
free energy TOTEN = 4710.34993098 eV
energy without entropy = 4710.34993098 energy(sigma->0) = 4710.34993098
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 111) ---------------------------------------
CMBJ = 1.3234
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3765983E-01 (-0.3256193E-02)
number of electron 120.0000012 magnetization -0.0019606 -0.0016861 -0.0577062
augmentation part -6.3721141 magnetization 0.0035274 0.0030170 0.0518140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 287.76821853
Ewald energy TEWEN = -5858.66427061
-Hartree energ DENC = -2708.32229351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 83.58598907
PAW double counting = 9293.88322066 -4253.97866594
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1035.35768390
atomic energy EATOM = 8901.47307652
---------------------------------------------------
free energy TOTEN = 4710.38759080 eV
energy without entropy = 4710.38759080 energy(sigma->0) = 4710.38759080
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 112) ---------------------------------------
CMBJ = 1.3234
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3950339E-01 (-0.3383257E-02)
number of electron 120.0000012 magnetization -0.0020066 -0.0017223 -0.0591709
augmentation part -6.3723117 magnetization 0.0035886 0.0030692 0.0524652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 287.76821853
Ewald energy TEWEN = -5858.66427061
-Hartree energ DENC = -2708.30982702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 83.63363970
PAW double counting = 9294.44226671 -4254.54527787
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1035.37073177
atomic energy EATOM = 8901.47307652
---------------------------------------------------
free energy TOTEN = 4710.42709419 eV
energy without entropy = 4710.42709419 energy(sigma->0) = 4710.42709419
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 113) ---------------------------------------
CMBJ = 1.3234
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.4142949E-01 (-0.3514332E-02)
number of electron 120.0000012 magnetization -0.0020545 -0.0017603 -0.0606537
augmentation part -6.3725180 magnetization 0.0036486 0.0031203 0.0531347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 287.76821853
Ewald energy TEWEN = -5858.66427061
-Hartree energ DENC = -2708.29672044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 83.68357580
PAW double counting = 9295.02872888 -4255.13965958
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1035.38442543
atomic energy EATOM = 8901.47307652
---------------------------------------------------
free energy TOTEN = 4710.46852368 eV
energy without entropy = 4710.46852368 energy(sigma->0) = 4710.46852368
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 114) ---------------------------------------
CMBJ = 1.3234
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.4341746E-01 (-0.3649105E-02)
number of electron 120.0000012 magnetization -0.0021042 -0.0017999 -0.0621538
augmentation part -6.3727334 magnetization 0.0037068 0.0031701 0.0538222
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 287.76821853
Ewald energy TEWEN = -5858.66427061
-Hartree energ DENC = -2708.28294856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 83.73587496
PAW double counting = 9295.64394535 -4255.76316565
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1035.39878941
atomic energy EATOM = 8901.47307652
---------------------------------------------------
free energy TOTEN = 4710.51194114 eV
energy without entropy = 4710.51194114 energy(sigma->0) = 4710.51194114
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 115) ---------------------------------------
CMBJ = 1.3234
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.4545771E-01 (-0.3787622E-02)
number of electron 120.0000012 magnetization -0.0021554 -0.0018409 -0.0636702
augmentation part -6.3729582 magnetization 0.0037637 0.0032186 0.0545288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 287.76821853
Ewald energy TEWEN = -5858.66427061
-Hartree energ DENC = -2708.26848900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 83.79061415
PAW double counting = 9296.28923714 -4256.41713231
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1035.41385558
atomic energy EATOM = 8901.47307652
---------------------------------------------------
free energy TOTEN = 4710.55739885 eV
energy without entropy = 4710.55739885 energy(sigma->0) = 4710.55739885
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 116) ---------------------------------------
CMBJ = 1.3234
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.4758211E-01 (-0.3928979E-02)
number of electron 120.0000012 magnetization -0.0022081 -0.0018832 -0.0652018
augmentation part -6.3731930 magnetization 0.0038189 0.0032656 0.0552535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 287.76821853
Ewald energy TEWEN = -5858.66427061
-Hartree energ DENC = -2708.25332981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 83.84787142
PAW double counting = 9296.96595027 -4257.10292168
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1035.42961369
atomic energy EATOM = 8901.47307652
---------------------------------------------------
free energy TOTEN = 4710.60498095 eV
energy without entropy = 4710.60498095 energy(sigma->0) = 4710.60498095
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 117) ---------------------------------------
CMBJ = 1.3234
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.4976484E-01 (-0.4072805E-02)
number of electron 120.0000012 magnetization -0.0022620 -0.0019267 -0.0667472
augmentation part -6.3734383 magnetization 0.0038724 0.0033112 0.0559939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 287.76821853
Ewald energy TEWEN = -5858.66427061
-Hartree energ DENC = -2708.23745061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 83.90772164
PAW double counting = 9297.67551270 -4257.82197787
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1035.44608450
atomic energy EATOM = 8901.47307652
---------------------------------------------------
free energy TOTEN = 4710.65474579 eV
energy without entropy = 4710.65474579 energy(sigma->0) = 4710.65474579
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 118) ---------------------------------------
CMBJ = 1.3234
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.5199113E-01 (-0.4219349E-02)
number of electron 120.0000012 magnetization -0.0023171 -0.0019711 -0.0683057
augmentation part -6.3736943 magnetization 0.0039243 0.0033554 0.0567511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 287.76821853
Ewald energy TEWEN = -5858.66427061
-Hartree energ DENC = -2708.22083417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 83.97023807
PAW double counting = 9298.41932291 -4258.57571223
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1035.46330210
atomic energy EATOM = 8901.47307652
---------------------------------------------------
free energy TOTEN = 4710.70673692 eV
energy without entropy = 4710.70673692 energy(sigma->0) = 4710.70673692
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 119) ---------------------------------------
CMBJ = 1.3234
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.5429053E-01 (-0.4367436E-02)
number of electron 120.0000012 magnetization -0.0023730 -0.0020165 -0.0698759
augmentation part -6.3739617 magnetization 0.0039746 0.0033981 0.0575248
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 287.76821853
Ewald energy TEWEN = -5858.66427061
-Hartree energ DENC = -2708.20347385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 84.03549485
PAW double counting = 9299.19893822 -4259.36570598
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1035.48125024
atomic energy EATOM = 8901.47307652
---------------------------------------------------
free energy TOTEN = 4710.76102745 eV
energy without entropy = 4710.76102745 energy(sigma->0) = 4710.76102745
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 120) ---------------------------------------
CMBJ = 1.3234
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.5666175E-01 (-0.4515992E-02)
number of electron 120.0000012 magnetization -0.0024299 -0.0020627 -0.0714565
augmentation part -6.3742410 magnetization 0.0040230 0.0034392 0.0583131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 287.76821853
Ewald energy TEWEN = -5858.66427061
-Hartree energ DENC = -2708.18535676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 84.10356130
PAW double counting = 9300.01570515 -4260.19332297
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1035.49992196
atomic energy EATOM = 8901.47307652
---------------------------------------------------
free energy TOTEN = 4710.81768920 eV
energy without entropy = 4710.81768920 energy(sigma->0) = 4710.81768920
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 121) ---------------------------------------
CMBJ = 1.3234
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.5908269E-01 (-0.4664629E-02)
number of electron 120.0000012 magnetization -0.0024873 -0.0021094 -0.0730456
augmentation part -6.3745327 magnetization 0.0040688 0.0034781 0.0591148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 287.76821853
Ewald energy TEWEN = -5858.66427061
-Hartree energ DENC = -2708.16646231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 84.17450017
PAW double counting = 9300.87097094 -4261.05992131
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1035.51934003
atomic energy EATOM = 8901.47307652
---------------------------------------------------
free energy TOTEN = 4710.87677189 eV
energy without entropy = 4710.87677189 energy(sigma->0) = 4710.87677189
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 122) ---------------------------------------
CMBJ = 1.3234
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.6154720E-01 (-0.4813078E-02)
number of electron 120.0000012 magnetization -0.0025452 -0.0021567 -0.0746420
augmentation part -6.3748373 magnetization 0.0041117 0.0035146 0.0599280
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 287.76821853
Ewald energy TEWEN = -5858.66427061
-Hartree energ DENC = -2708.14677656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 84.24837018
PAW double counting = 9301.76615352 -4261.96692856
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1035.53952393
atomic energy EATOM = 8901.47307652
---------------------------------------------------
free energy TOTEN = 4710.93831909 eV
energy without entropy = 4710.93831909 energy(sigma->0) = 4710.93831909
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 123) ---------------------------------------
CMBJ = 1.3234
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.6406782E-01 (-0.4959716E-02)
number of electron 120.0000012 magnetization -0.0026034 -0.0022042 -0.0762438
augmentation part -6.3751552 magnetization 0.0041515 0.0035482 0.0607524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 287.76821853
Ewald energy TEWEN = -5858.66427061
-Hartree energ DENC = -2708.12629498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 84.32522674
PAW double counting = 9302.70267168 -4262.91579256
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1035.56044842
atomic energy EATOM = 8901.47307652
---------------------------------------------------
free energy TOTEN = 4711.00238691 eV
energy without entropy = 4711.00238691 energy(sigma->0) = 4711.00238691
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 124) ---------------------------------------
CMBJ = 1.3234
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.6663429E-01 (-0.5103940E-02)
number of electron 120.0000012 magnetization -0.0026618 -0.0022519 -0.0778496
augmentation part -6.3754867 magnetization 0.0041877 0.0035786 0.0615859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 287.76821853
Ewald energy TEWEN = -5858.66427061
-Hartree energ DENC = -2708.10500438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 84.40511305
PAW double counting = 9303.68182205 -4263.90781270
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1035.58212125
atomic energy EATOM = 8901.47307652
---------------------------------------------------
free energy TOTEN = 4711.06902120 eV
energy without entropy = 4711.06902120 energy(sigma->0) = 4711.06902120
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 125) ---------------------------------------
CMBJ = 1.3234
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.6923268E-01 (-0.5245130E-02)
number of electron 120.0000012 magnetization -0.0027200 -0.0022996 -0.0794575
augmentation part -6.3758323 magnetization 0.0042197 0.0036050 0.0624258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 287.76821853
Ewald energy TEWEN = -5858.66427061
-Hartree energ DENC = -2708.08289840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 84.48806591
PAW double counting = 9304.70493258 -4264.94432452
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1035.60454613
atomic energy EATOM = 8901.47307652
---------------------------------------------------
free energy TOTEN = 4711.13825387 eV
energy without entropy = 4711.13825387 energy(sigma->0) = 4711.13825387
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 126) ---------------------------------------
CMBJ = 1.3234
--------------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.7184675E-01 (-0.5382812E-02)
number of electron 120.0000012 magnetization -0.0027781 -0.0023472 -0.0810660
augmentation part -6.3761922 magnetization 0.0042474 0.0036274 0.0632722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 287.76821853
Ewald energy TEWEN = -5858.66427061
-Hartree energ DENC = -2708.05997397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 84.57411674
PAW double counting = 9305.77321651 -4266.02655116
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1035.62773194
atomic energy EATOM = 8901.47307652
---------------------------------------------------
free energy TOTEN = 4711.21010063 eV
energy without entropy = 4711.21010063 energy(sigma->0) = 4711.21010063
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 127) ---------------------------------------
CMBJ = 1.3234