vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.04 20:47:22
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
-----------------------------------------------------------------------------
| |
| 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. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential 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
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.022 0.551 0.090- 19 2.28 3 2.46
2 0.904 0.282 0.438- 4 2.33 20 2.46 13 2.52 24 2.59
3 0.183 0.457 0.187- 8 2.34 7 2.41 1 2.46 17 2.47
4 0.178 0.292 0.348- 2 2.33 7 2.40 18 2.48 8 2.52
5 0.867 0.346 0.050- 7 2.38 10 2.44 23 2.44 14 2.55
6 0.963 0.475 0.524- 27 1.56 13 2.42 8 2.42 24 2.58 9 2.60
7 0.147 0.338 0.143- 21 2.29 5 2.38 4 2.40 3 2.41
8 0.170 0.418 0.390- 25 2.30 3 2.34 6 2.42 4 2.52 22 2.58
9 0.046 0.600 0.471- 27 1.92 6 2.60
10 0.838 0.264 0.883- 28 2.36 5 2.44 31 2.44
11 0.179 0.583 0.730- 35 1.23
12 0.096 0.185 0.793- 26 2.39
13 0.945 0.363 0.616- 15 2.32 31 2.38 6 2.42 2 2.52
14 0.860 0.462 0.944- 32 2.45 16 2.46 5 2.55
15 0.184 0.330 0.733- 13 2.32 29 2.39 16 2.56
16 0.138 0.446 0.836- 14 2.46 30 2.53 15 2.56
17 0.503 0.447 0.165- 23 2.46 3 2.47 30 2.51 19 2.52
18 0.384 0.231 0.485- 29 2.34 20 2.37 4 2.48
19 0.809 0.491 0.191- 1 2.28 24 2.50 17 2.52
20 0.617 0.255 0.347- 18 2.37 23 2.40 2 2.46
21 0.386 0.336 0.015- 7 2.29 26 2.34 23 2.36 30 2.55
22 0.501 0.397 0.400- 25 2.47 24 2.49 8 2.58
23 0.602 0.328 0.170- 21 2.36 20 2.40 5 2.44 17 2.46
24 0.820 0.402 0.355- 22 2.49 19 2.50 6 2.58 2 2.59
25 0.333 0.471 0.540- 33 1.15 8 2.30 22 2.47
26 0.336 0.238 0.896- 21 2.34 12 2.39 28 2.44
27 0.904 0.545 0.578- 6 1.56 9 1.92
28 0.602 0.208 0.785- 10 2.36 26 2.44
29 0.443 0.326 0.610- 18 2.34 15 2.39 31 2.39
30 0.433 0.457 0.939- 17 2.51 32 2.52 16 2.53 21 2.55
31 0.693 0.341 0.738- 13 2.38 29 2.39 10 2.44 32 2.53
32 0.657 0.468 0.770- 14 2.45 30 2.52 31 2.53
33 0.391 0.496 0.454- 25 1.15
34 0.141 0.701 0.582-
35 0.093 0.591 0.635- 11 1.23
36 0.819 0.693 0.722-
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 2.5659458966
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 19.6631000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The overall configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1632.9616
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246
position of ions in fractional coordinates (direct lattice)
0.021605900 0.551035550 0.090202130
0.903661660 0.282421420 0.437576690
0.182891830 0.456897010 0.186719130
0.178343020 0.292254290 0.347579870
0.867027100 0.345973150 0.049834620
0.963311700 0.475013520 0.524317450
0.147070730 0.337709300 0.142820900
0.170071850 0.418034640 0.390159570
0.045811630 0.599823320 0.471051870
0.838105540 0.263914820 0.882566020
0.178853020 0.582871030 0.729702250
0.096313230 0.185350540 0.793461420
0.944895070 0.362887770 0.615924500
0.859785690 0.461571570 0.944167380
0.184071490 0.330409050 0.732730690
0.138394330 0.446484000 0.835638470
0.502940300 0.447058800 0.164955540
0.384440960 0.231057210 0.484999100
0.809499960 0.491213940 0.191051170
0.617426980 0.254937830 0.347204060
0.385767080 0.335532490 0.015378110
0.501474250 0.396647620 0.399975490
0.601928990 0.328305330 0.170223950
0.820070130 0.401806400 0.355282470
0.333456960 0.470716140 0.540374050
0.336060010 0.238170490 0.896348640
0.904406210 0.544877370 0.577812420
0.602418360 0.208484640 0.785275850
0.442545700 0.325570970 0.610166270
0.433306130 0.457050700 0.939078320
0.693491040 0.340839470 0.738109290
0.656546200 0.467726970 0.769849480
0.391492530 0.496198710 0.454175000
0.141476010 0.700654640 0.581775130
0.093159460 0.591067050 0.635150060
0.818942290 0.692978130 0.721732910
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.043498497 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.025428340 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000
Length of vectors
0.043498497 0.025428340 0.046137123
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 2.000000
0.000000 0.500000 0.000000 1.000000
0.333333 0.500000 0.000000 2.000000
0.000000 0.000000 0.500000 1.000000
0.333333 0.000000 0.500000 2.000000
0.000000 0.500000 0.500000 1.000000
0.333333 0.500000 0.500000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.043498 0.000000 0.000000 2.000000
0.000000 0.025428 0.000000 1.000000
0.043498 0.025428 0.000000 2.000000
0.000000 0.000000 0.046137 1.000000
0.043498 0.000000 0.046137 2.000000
0.000000 0.025428 0.046137 1.000000
0.043498 0.025428 0.046137 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 108
number of dos NEDOS = 301 number of ions NIONS = 36
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 207360
max r-space proj IRMAX = 1449 max aug-charges IRDMAX= 4445
dimension x,y,z NGX = 40 NGY = 96 NGZ = 54
dimension x,y,z NGXF= 80 NGYF= 192 NGZF= 108
support grid NGXF= 80 NGYF= 192 NGZF= 108
ions per type = 32 2 2
NGX,Y,Z is equivalent to a cutoff of 8.68, 8.12, 8.28 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.23, 16.57 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 12.50 32.07 17.67*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T 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 = -0.00050 -0.00050 -0.00050
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= -0.134E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 16.00 1.00
Ionic Valenz
ZVAL = 4.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 142.0000 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 = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.23E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 45.36 306.10
Fermi-wavevector in a.u.,A,eV,Ry = 0.725291 1.370601 7.157304 0.526047
Thomas-Fermi vector in A = 1.815976
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
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
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser 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
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 37
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1632.96
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.083
0.04349850 0.00000000 0.00000000 0.167
0.00000000 0.02542834 0.00000000 0.083
0.04349850 0.02542834 0.00000000 0.167
0.00000000 0.00000000 0.04613712 0.083
0.04349850 0.00000000 0.04613712 0.167
0.00000000 0.02542834 0.04613712 0.083
0.04349850 0.02542834 0.04613712 0.167
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.083
0.33333333 0.00000000 0.00000000 0.167
0.00000000 0.50000000 0.00000000 0.083
0.33333333 0.50000000 0.00000000 0.167
0.00000000 0.00000000 0.50000000 0.083
0.33333333 0.00000000 0.50000000 0.167
0.00000000 0.50000000 0.50000000 0.083
0.33333333 0.50000000 0.50000000 0.167
position of ions in fractional coordinates (direct lattice)
0.02160590 0.55103555 0.09020213
0.90366166 0.28242142 0.43757669
0.18289183 0.45689701 0.18671913
0.17834302 0.29225429 0.34757987
0.86702710 0.34597315 0.04983462
0.96331170 0.47501352 0.52431745
0.14707073 0.33770930 0.14282090
0.17007185 0.41803464 0.39015957
0.04581163 0.59982332 0.47105187
0.83810554 0.26391482 0.88256602
0.17885302 0.58287103 0.72970225
0.09631323 0.18535054 0.79346142
0.94489507 0.36288777 0.61592450
0.85978569 0.46157157 0.94416738
0.18407149 0.33040905 0.73273069
0.13839433 0.44648400 0.83563847
0.50294030 0.44705880 0.16495554
0.38444096 0.23105721 0.48499910
0.80949996 0.49121394 0.19105117
0.61742698 0.25493783 0.34720406
0.38576708 0.33553249 0.01537811
0.50147425 0.39664762 0.39997549
0.60192899 0.32830533 0.17022395
0.82007013 0.40180640 0.35528247
0.33345696 0.47071614 0.54037405
0.33606001 0.23817049 0.89634864
0.90440621 0.54487737 0.57781242
0.60241836 0.20848464 0.78527585
0.44254570 0.32557097 0.61016627
0.43330613 0.45705070 0.93907832
0.69349104 0.34083947 0.73810929
0.65654620 0.46772697 0.76984948
0.39149253 0.49619871 0.45417500
0.14147601 0.70065464 0.58177513
0.09315946 0.59106705 0.63515006
0.81894229 0.69297813 0.72173291
position of ions in cartesian coordinates (Angst):
0.16556817 10.83506712 0.97754394
6.92484967 5.55328062 4.74213236
1.40151838 8.98401160 2.02352376
1.36666040 5.74662533 3.76681342
6.64411537 6.80290465 0.54007073
7.38195389 9.34023835 5.68216453
1.12701771 6.64041174 1.54778723
1.30327759 8.21985693 4.22826070
0.35105910 11.79438592 5.10491159
6.42248656 5.18938350 9.56459743
1.37056858 11.46105135 7.90797301
0.73805791 3.64456620 8.59894771
7.24082541 7.13549851 6.67493395
6.58862372 9.07592794 10.23218738
1.41055824 6.49686619 7.94079300
1.06052959 8.77925954 9.05603137
3.85408181 8.79056189 1.78766608
2.94600952 4.54330103 5.25606135
6.20327914 9.65878882 2.07047120
4.73140469 5.01286805 3.76274067
2.95617171 6.59760890 0.16665658
3.84284733 7.79932182 4.33463838
4.61264204 6.45550053 1.84476120
6.28427941 7.90075942 3.85028850
2.55531403 9.25573853 5.85617408
2.57526146 4.68317016 9.71396326
6.93055523 10.71397821 6.26190343
4.61639213 4.09945432 8.51023856
3.39127195 6.40173454 6.61253051
3.32046820 8.98703362 10.17703591
5.31429119 6.70196058 7.99908228
5.03117919 9.19696218 8.34305898
3.00004641 9.75680485 4.92201256
1.08414481 13.77704225 6.30484835
0.71389026 11.62221051 6.88328634
6.27563666 13.62609827 7.82160720
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 29735
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 29649
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 29696
k-point 4 : 0.3333 0.5000 0.0000 plane waves: 29692
k-point 5 : 0.0000 0.0000 0.5000 plane waves: 29692
k-point 6 : 0.3333 0.0000 0.5000 plane waves: 29646
k-point 7 : 0.0000 0.5000 0.5000 plane waves: 29736
k-point 8 : 0.3333 0.5000 0.5000 plane waves: 29656
maximum and minimum number of plane-waves per node : 29736 29646
maximum number of plane-waves: 29736
maximum index in each direction:
IXMAX= 12 IYMAX= 32 IZMAX= 17
IXMIN= -12 IYMIN= -32 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 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 396825. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3295. kBytes
fftplans : 19938. kBytes
grid : 66726. kBytes
one-center: 221. kBytes
wavefun : 276645. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 65 NGZ = 35
(NGX = 80 NGY =192 NGZ =108)
gives a total of 56875 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 142.0000000 magnetization 36.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1366
Maximum index for augmentation-charges 1484 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.151
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 4x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 3456
total energy-change (2. order) : 0.6760512E+03 (-0.4134260E+04)
number of electron 142.0000000 magnetization 36.0000000
augmentation part 142.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 8370.59524000
-Hartree energ DENC = -12031.25789047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -240.01341531
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = -0.01511929
eigenvalues EBANDS = -198.29139460
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 676.05117692 eV
energy without entropy = 676.06629620 energy(sigma->0) = 676.05621668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 4653
total energy-change (2. order) :-0.7270531E+03 (-0.6898623E+03)
number of electron 142.0000000 magnetization 36.0000000
augmentation part 142.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 8370.59524000
-Hartree energ DENC = -12031.25789047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -240.01341531
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = 0.00897477
eigenvalues EBANDS = -925.36860891
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -51.00194333 eV
energy without entropy = -51.01091811 energy(sigma->0) = -51.00493492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 4590
total energy-change (2. order) :-0.9680748E+02 (-0.9362858E+02)
number of electron 142.0000000 magnetization 36.0000000
augmentation part 142.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 8370.59524000
-Hartree energ DENC = -12031.25789047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -240.01341531
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = -0.00879728
eigenvalues EBANDS = -1022.15831838
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -147.80942486 eV
energy without entropy = -147.80062757 energy(sigma->0) = -147.80649243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 4509
total energy-change (2. order) :-0.3770480E+01 (-0.3735706E+01)
number of electron 142.0000000 magnetization 36.0000000
augmentation part 142.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 8370.59524000
-Hartree energ DENC = -12031.25789047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -240.01341531
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = -0.00533765
eigenvalues EBANDS = -1025.93225822
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -151.57990506 eV
energy without entropy = -151.57456742 energy(sigma->0) = -151.57812585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 5157
total energy-change (2. order) :-0.1415582E+00 (-0.1414751E+00)
number of electron 142.0000035 magnetization 31.6883624
augmentation part -6.1736304 magnetization 24.7225891
Broyden mixing:
rms(total) = 0.32165E+01 rms(broyden)= 0.32159E+01
rms(prec ) = 0.34454E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 8370.59524000
-Hartree energ DENC = -12031.25789047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -240.01341531
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = -0.00534271
eigenvalues EBANDS = -1026.07381132
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -151.72146323 eV
energy without entropy = -151.71612052 energy(sigma->0) = -151.71968232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 4599
total energy-change (2. order) : 0.1961909E+02 (-0.7851115E+01)
number of electron 142.0000018 magnetization 30.2036891
augmentation part -7.5870491 magnetization 22.8307227
Broyden mixing:
rms(total) = 0.34001E+01 rms(broyden)= 0.33988E+01
rms(prec ) = 0.41166E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5433
0.5433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 8370.59524000
-Hartree energ DENC = -12156.23041735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -220.87116653
PAW double counting = 6609.40438655 -6052.37955787
entropy T*S EENTRO = -0.02192644
eigenvalues EBANDS = -898.05629698
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -132.10236984 eV
energy without entropy = -132.08044340 energy(sigma->0) = -132.09506103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 4239
total energy-change (2. order) : 0.6282145E+01 (-0.3015412E+01)
number of electron 142.0000027 magnetization 26.0605904
augmentation part -6.4012748 magnetization 18.9420152
Broyden mixing:
rms(total) = 0.17699E+01 rms(broyden)= 0.17684E+01
rms(prec ) = 0.19635E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7344
1.1567 0.3120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 8370.59524000
-Hartree energ DENC = -12165.05372209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -222.38315630
PAW double counting = 7722.48132076 -7165.55580437
entropy T*S EENTRO = 0.00400600
eigenvalues EBANDS = -881.36547760
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -125.82022482 eV
energy without entropy = -125.82423082 energy(sigma->0) = -125.82156015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3834
total energy-change (2. order) : 0.5332630E+01 (-0.9998760E+00)
number of electron 142.0000028 magnetization 20.9713905
augmentation part -6.3710494 magnetization 14.2078413
Broyden mixing:
rms(total) = 0.12865E+01 rms(broyden)= 0.12863E+01
rms(prec ) = 0.14461E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9611
0.3348 0.7950 1.7535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 8370.59524000
-Hartree energ DENC = -12203.70809159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -218.40020254
PAW double counting = 10850.30504642 -10294.27979681
entropy T*S EENTRO = -0.00501194
eigenvalues EBANDS = -840.45214760
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -120.48759528 eV
energy without entropy = -120.48258333 energy(sigma->0) = -120.48592463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 4770
total energy-change (2. order) :-0.8617426E-01 (-0.9169431E+00)
number of electron 142.0000024 magnetization 18.9459436
augmentation part -6.8137559 magnetization 12.5774324
Broyden mixing:
rms(total) = 0.89501E+00 rms(broyden)= 0.89376E+00
rms(prec ) = 0.95830E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0142
2.1505 1.0116 0.3431 0.5517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 8370.59524000
-Hartree energ DENC = -12249.84279968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -217.31551603
PAW double counting = 13838.01716751 -13282.70095051
entropy T*S EENTRO = 0.00154956
eigenvalues EBANDS = -794.78582918
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -120.57376954 eV
energy without entropy = -120.57531910 energy(sigma->0) = -120.57428606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 4104
total energy-change (2. order) :-0.2686957E+01 (-0.2752746E+00)
number of electron 142.0000026 magnetization 16.8636184
augmentation part -6.7220312 magnetization 11.0301332
Broyden mixing:
rms(total) = 0.61288E+00 rms(broyden)= 0.61257E+00
rms(prec ) = 0.63582E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9982
2.1377 0.3378 0.9414 0.9414 0.6327
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 8370.59524000
-Hartree energ DENC = -12254.56333233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -218.93841506
PAW double counting = 14291.86730979 -13736.57115023
entropy T*S EENTRO = 0.01869835
eigenvalues EBANDS = -791.12644561
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -123.26072629 eV
energy without entropy = -123.27942464 energy(sigma->0) = -123.26695907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3897
total energy-change (2. order) :-0.2913897E+01 (-0.1186847E+00)
number of electron 142.0000025 magnetization 11.7303321
augmentation part -6.7393554 magnetization 6.2685798
Broyden mixing:
rms(total) = 0.52262E+00 rms(broyden)= 0.52249E+00
rms(prec ) = 0.54705E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1789
2.2781 2.2781 0.9583 0.3402 0.6771 0.5414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 8370.59524000
-Hartree energ DENC = -12252.03110836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -220.63722414
PAW double counting = 14183.43962583 -13627.96632954
entropy T*S EENTRO = 0.01985308
eigenvalues EBANDS = -795.05204864
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -126.17462297 eV
energy without entropy = -126.19447605 energy(sigma->0) = -126.18124067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3690
total energy-change (2. order) :-0.7738992E+01 (-0.5797201E+00)
number of electron 142.0000027 magnetization 10.0561138
augmentation part -6.5669738 magnetization 5.6631099
Broyden mixing:
rms(total) = 0.41156E+00 rms(broyden)= 0.41123E+00
rms(prec ) = 0.43497E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1254
2.6912 2.1378 0.3403 0.7459 0.7459 0.7237 0.4927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 8370.59524000
-Hartree energ DENC = -12253.50258042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -225.44774224
PAW double counting = 13939.40813365 -13383.67016777
entropy T*S EENTRO = 0.02062997
eigenvalues EBANDS = -796.77449689
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.91361491 eV
energy without entropy = -133.93424488 energy(sigma->0) = -133.92049157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3996
total energy-change (2. order) :-0.2688483E+01 (-0.1292347E+00)
number of electron 142.0000026 magnetization 8.1898477
augmentation part -6.6172792 magnetization 4.0559218
Broyden mixing:
rms(total) = 0.28764E+00 rms(broyden)= 0.28737E+00
rms(prec ) = 0.29351E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1563
3.0406 2.2608 0.8997 0.8997 0.7978 0.3408 0.5833 0.4275
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 8370.59524000
-Hartree energ DENC = -12256.11379617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -226.94161527
PAW double counting = 14024.82773256 -13469.10242391
entropy T*S EENTRO = 0.02443783
eigenvalues EBANDS = -795.34904195
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.60209812 eV
energy without entropy = -136.62653595 energy(sigma->0) = -136.61024407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 4014
total energy-change (2. order) :-0.3181861E+01 (-0.2201579E+00)
number of electron 142.0000024 magnetization 8.2031076
augmentation part -6.6905275 magnetization 4.3369330
Broyden mixing:
rms(total) = 0.38554E+00 rms(broyden)= 0.38388E+00
rms(prec ) = 0.41643E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1372
3.3730 2.1215 0.6352 0.9550 0.9550 0.7835 0.3404 0.5997 0.4714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 8370.59524000
-Hartree energ DENC = -12253.41743106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -228.94869319
PAW double counting = 13908.07946866 -13352.28726438
entropy T*S EENTRO = 0.01682647
eigenvalues EBANDS = -799.27947449
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.78395920 eV
energy without entropy = -139.80078567 energy(sigma->0) = -139.78956802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 4482
total energy-change (2. order) : 0.1388162E+00 (-0.7581956E-02)
number of electron 142.0000024 magnetization 7.4348483
augmentation part -6.6885674 magnetization 3.5622332
Broyden mixing:
rms(total) = 0.40035E+00 rms(broyden)= 0.40028E+00
rms(prec ) = 0.43321E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0743
3.6465 2.0758 0.9667 0.9667 0.8118 0.3404 0.5934 0.4789 0.4314 0.4314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 8370.59524000
-Hartree energ DENC = -12253.57885247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -228.82510437
PAW double counting = 13912.54508679 -13356.75448051
entropy T*S EENTRO = 0.01670741
eigenvalues EBANDS = -799.10110864
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.64514300 eV
energy without entropy = -139.66185041 energy(sigma->0) = -139.65071213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3897
total energy-change (2. order) :-0.1349200E+01 (-0.5601375E-01)
number of electron 142.0000025 magnetization 5.9565134
augmentation part -6.6631120 magnetization 2.3217860
Broyden mixing:
rms(total) = 0.33779E+00 rms(broyden)= 0.33775E+00
rms(prec ) = 0.36046E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1341
4.0049 2.0612 1.2263 1.2263 0.8556 0.6576 0.6576 0.6173 0.4608 0.3403
0.3672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 8370.59524000
-Hartree energ DENC = -12251.87716732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -229.75928715
PAW double counting = 13870.65758773 -13314.83474212
entropy T*S EENTRO = 0.01528839
eigenvalues EBANDS = -801.24863178
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.99434347 eV
energy without entropy = -141.00963186 energy(sigma->0) = -140.99943960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------