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 2024.08.05 19:52:07
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 = 1665-->1671: AMIa + NH* radical, AMIa radical (Si-O-CH2*)+ NH3 (TSS)
PREC = Normal
ENCUT = 400.000
IBRION = 2
NSW = 800
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 = 0.75 0.32 0.77 1.11 0.73
NPAR = 3
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
-----------------------------------------------------------------------------
| |
| 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 N 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
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
POTCAR: PAW_PBE C 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
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 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
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
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
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
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
PAW_PBE N 08Apr2002 :
energy of atom 1 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 4 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 5 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
POSCAR: 1665-->1671: AMIa + NH* radical, AMIa ra
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 0.739 0.499 0.527- 2 1.04 3 1.04
2 0.754 0.532 0.584- 1 1.04
3 0.778 0.511 0.483- 1 1.04
4 0.272 0.719 0.685- 25 1.10
5 0.196 0.707 0.622- 25 1.10
6 0.209 0.640 0.719- 25 1.10
7 0.367 0.794 0.423- 26 1.10
8 0.278 0.786 0.426- 26 1.10
9 0.324 0.798 0.527- 26 1.10
10 0.181 0.364 0.690- 27 1.10
11 0.263 0.325 0.657- 27 1.10
12 0.247 0.442 0.668- 27 1.10
13 0.331 0.171 0.472- 28 1.10
14 0.251 0.196 0.518- 28 1.10
15 0.263 0.197 0.400- 28 1.10
16 0.175 0.697 0.460- 29 1.10
17 0.196 0.623 0.372- 29 1.10
18 0.153 0.583 0.467- 29 1.10
19 0.156 0.436 0.378- 30 1.10
20 0.223 0.399 0.309- 30 1.10
21 0.172 0.320 0.365- 30 1.10
22 0.333 0.494 0.407- 24 1.10
23 0.349 0.476 0.521- 24 1.10
24 0.309 0.489 0.473- 23 1.10 22 1.10 32 1.86 31 1.87
25 0.234 0.670 0.661- 6 1.10 4 1.10 5 1.10 33 1.42
26 0.324 0.767 0.460- 7 1.10 9 1.10 8 1.10 34 1.42
27 0.225 0.378 0.647- 10 1.10 12 1.10 11 1.10 35 1.43
28 0.286 0.213 0.464- 13 1.10 14 1.10 15 1.10 36 1.43
29 0.192 0.629 0.445- 18 1.10 16 1.10 17 1.10 32 1.88
30 0.196 0.386 0.371- 19 1.10 20 1.10 21 1.10 31 1.87
31 0.253 0.389 0.470- 35 1.66 36 1.66 30 1.87 24 1.87
32 0.274 0.601 0.500- 34 1.66 33 1.66 24 1.86 29 1.88
33 0.266 0.602 0.610- 25 1.42 32 1.66
34 0.332 0.673 0.466- 26 1.42 32 1.66
35 0.203 0.382 0.557- 27 1.43 31 1.66
36 0.307 0.304 0.468- 28 1.43 31 1.66
LATTYP: Found a simple tetragonal cell.
ALAT = 15.0000000000
C/A-ratio = 1.3333333333
Lattice vectors:
A1 = ( 0.0000000000, 15.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 15.0000000000)
A3 = ( 20.0000000000, 0.0000000000, 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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 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 : 4500.0000
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
position of ions in fractional coordinates (direct lattice)
0.738607060 0.498611710 0.527266950
0.753818400 0.532392950 0.584279950
0.777635780 0.511421870 0.483322310
0.271824200 0.718511210 0.685464270
0.196222280 0.707046960 0.622188370
0.209468620 0.639921240 0.718786590
0.366915630 0.794395500 0.422734260
0.277834030 0.786408150 0.425839620
0.324392160 0.797926240 0.527353980
0.181481350 0.363509380 0.689853330
0.262505200 0.324851800 0.657034070
0.246982880 0.442237480 0.668132060
0.331269410 0.170918010 0.471558780
0.250952000 0.195528860 0.517894490
0.262759580 0.196813960 0.399517570
0.175313270 0.696782330 0.459991910
0.196420540 0.623082740 0.372170870
0.153051090 0.582554460 0.467489690
0.155889400 0.435802110 0.378065110
0.223174020 0.399488470 0.309242880
0.171800760 0.320232080 0.364959430
0.333099140 0.493515360 0.406822570
0.349180300 0.475522860 0.521035070
0.308769850 0.489067830 0.472749210
0.234362130 0.670441090 0.660853250
0.324398600 0.767151730 0.460471000
0.225006810 0.377992750 0.647421960
0.286381520 0.212628430 0.464132440
0.192404990 0.628654510 0.445139920
0.195827540 0.385900700 0.371409410
0.253248370 0.388789030 0.469671880
0.274237270 0.600938890 0.499683880
0.265683800 0.602089970 0.610073880
0.332029830 0.673065230 0.465706170
0.202531000 0.382001400 0.557196980
0.306516660 0.303708000 0.468326620
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: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.050000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.066666667 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000
Length of vectors
0.050000000 0.066666667 0.066666667
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 81
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 = 627200
max r-space proj IRMAX = 2665 max aug-charges IRDMAX= 4859
dimension x,y,z NGX = 98 NGY = 80 NGZ = 80
dimension x,y,z NGXF= 196 NGYF= 160 NGZF= 160
support grid NGXF= 196 NGYF= 160 NGZF= 160
ions per type = 1 22 7 2 4
NGX,Y,Z is equivalent to a cutoff of 8.15, 8.87, 8.87 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.29, 17.73, 17.73 a.u.
SYSTEM = 1665-->1671: AMIa + NH* radical, AMIa ra
POSCAR = 1665-->1671: AMIa + NH* radical, AMIa ra
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. 32.61 24.46 24.46*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 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 -0.00050
ROPT = -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 800 number of steps for IOM
NBLOCK = 1; KBLOCK = 800 inner block; outer block
IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 1 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 11 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= -0.914E-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 = 14.00 1.00 12.01 28.09 16.00
Ionic Valenz
ZVAL = 5.00 1.00 4.00 4.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 0.75 0.32 0.77 1.11 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 87.0000 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 = 0.0010 energy-eigenvalue tresh-hold
EBREAK = 0.31E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 125.00 843.54
Fermi-wavevector in a.u.,A,eV,Ry = 0.439383 0.830314 2.626712 0.193058
Thomas-Fermi vector in A = 1.413435
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
--------------------------------------------------------------------------------------------------------
conjugate gradient relaxation of ions
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 : 4500.00
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.73860706 0.49861171 0.52726695
0.75381840 0.53239295 0.58427995
0.77763578 0.51142187 0.48332231
0.27182420 0.71851121 0.68546427
0.19622228 0.70704696 0.62218837
0.20946862 0.63992124 0.71878659
0.36691563 0.79439550 0.42273426
0.27783403 0.78640815 0.42583962
0.32439216 0.79792624 0.52735398
0.18148135 0.36350938 0.68985333
0.26250520 0.32485180 0.65703407
0.24698288 0.44223748 0.66813206
0.33126941 0.17091801 0.47155878
0.25095200 0.19552886 0.51789449
0.26275958 0.19681396 0.39951757
0.17531327 0.69678233 0.45999191
0.19642054 0.62308274 0.37217087
0.15305109 0.58255446 0.46748969
0.15588940 0.43580211 0.37806511
0.22317402 0.39948847 0.30924288
0.17180076 0.32023208 0.36495943
0.33309914 0.49351536 0.40682257
0.34918030 0.47552286 0.52103507
0.30876985 0.48906783 0.47274921
0.23436213 0.67044109 0.66085325
0.32439860 0.76715173 0.46047100
0.22500681 0.37799275 0.64742196
0.28638152 0.21262843 0.46413244
0.19240499 0.62865451 0.44513992
0.19582754 0.38590070 0.37140941
0.25324837 0.38878903 0.46967188
0.27423727 0.60093889 0.49968388
0.26568380 0.60208997 0.61007388
0.33202983 0.67306523 0.46570617
0.20253100 0.38200140 0.55719698
0.30651666 0.30370800 0.46832662
position of ions in cartesian coordinates (Angst):
14.77214120 7.47917565 7.90900425
15.07636800 7.98589425 8.76419925
15.55271560 7.67132805 7.24983465
5.43648400 10.77766815 10.28196405
3.92444560 10.60570440 9.33282555
4.18937240 9.59881860 10.78179885
7.33831260 11.91593250 6.34101390
5.55668060 11.79612225 6.38759430
6.48784320 11.96889360 7.91030970
3.62962700 5.45264070 10.34779995
5.25010400 4.87277700 9.85551105
4.93965760 6.63356220 10.02198090
6.62538820 2.56377015 7.07338170
5.01904000 2.93293290 7.76841735
5.25519160 2.95220940 5.99276355
3.50626540 10.45173495 6.89987865
3.92841080 9.34624110 5.58256305
3.06102180 8.73831690 7.01234535
3.11778800 6.53703165 5.67097665
4.46348040 5.99232705 4.63864320
3.43601520 4.80348120 5.47439145
6.66198280 7.40273040 6.10233855
6.98360600 7.13284290 7.81552605
6.17539700 7.33601745 7.09123815
4.68724260 10.05661635 9.91279875
6.48797200 11.50727595 6.90706500
4.50013620 5.66989125 9.71132940
5.72763040 3.18942645 6.96198660
3.84809980 9.42981765 6.67709880
3.91655080 5.78851050 5.57114115
5.06496740 5.83183545 7.04507820
5.48474540 9.01408335 7.49525820
5.31367600 9.03134955 9.15110820
6.64059660 10.09597845 6.98559255
4.05062000 5.73002100 8.35795470
6.13033320 4.55562000 7.02489930
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 81909
maximum and minimum number of plane-waves per node : 81909 81909
maximum number of plane-waves: 81909
maximum index in each direction:
IXMAX= 32 IYMAX= 24 IZMAX= 24
IXMIN= -32 IYMIN= -24 IZMIN= -24
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 140 to avoid them
WARNING: aliasing errors must be expected set NGY to 98 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 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 393021. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4078. kBytes
fftplans : 59758. kBytes
grid : 228003. kBytes
one-center: 221. kBytes
wavefun : 70961. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 65 NGY = 49 NGZ = 49
(NGX =196 NGY =160 NGZ =160)
gives a total of 156065 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 87.0000000 magnetization 36.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2542
Maximum index for augmentation-charges 1524 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.107
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 396
total energy-change (2. order) : 0.6557535E+03 (-0.2102345E+04)
number of electron 87.0000000 magnetization 36.0000000
augmentation part 87.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5770.18289970
-Hartree energ DENC = -8334.82483413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.06806050
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = -0.01853562
eigenvalues EBANDS = -576.81274264
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 655.75345042 eV
energy without entropy = 655.77198604 energy(sigma->0) = 655.75962896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 558
total energy-change (2. order) :-0.5655242E+03 (-0.5142330E+03)
number of electron 87.0000000 magnetization 36.0000000
augmentation part 87.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5770.18289970
-Hartree energ DENC = -8334.82483413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.06806050
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = -0.04358733
eigenvalues EBANDS = -1142.31186328
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 90.22927807 eV
energy without entropy = 90.27286540 energy(sigma->0) = 90.24380718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) :-0.2379988E+03 (-0.2360778E+03)
number of electron 87.0000000 magnetization 36.0000000
augmentation part 87.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5770.18289970
-Hartree energ DENC = -8334.82483413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.06806050
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.01579448
eigenvalues EBANDS = -1380.37004557
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -147.76952241 eV
energy without entropy = -147.78531689 energy(sigma->0) = -147.77478724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 441
total energy-change (2. order) :-0.2152930E+02 (-0.2141645E+02)
number of electron 87.0000000 magnetization 36.0000000
augmentation part 87.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5770.18289970
-Hartree energ DENC = -8334.82483413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.06806050
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.01433701
eigenvalues EBANDS = -1401.89788841
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.29882273 eV
energy without entropy = -169.31315974 energy(sigma->0) = -169.30360173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 486
total energy-change (2. order) :-0.4691817E+00 (-0.4682844E+00)
number of electron 87.0000032 magnetization 30.9695109
augmentation part 4.2695316 magnetization 30.1073024
Broyden mixing:
rms(total) = 0.41894E+01 rms(broyden)= 0.41867E+01
rms(prec ) = 0.43628E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5770.18289970
-Hartree energ DENC = -8334.82483413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.06806050
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.01423505
eigenvalues EBANDS = -1402.36696820
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.76800447 eV
energy without entropy = -169.78223952 energy(sigma->0) = -169.77274949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 378
total energy-change (2. order) : 0.9854333E+02 (-0.2406795E+02)
number of electron 87.0000025 magnetization 26.4506778
augmentation part 3.8686329 magnetization 25.1377619
Broyden mixing:
rms(total) = 0.20276E+01 rms(broyden)= 0.20265E+01
rms(prec ) = 0.21119E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9152
0.9152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5770.18289970
-Hartree energ DENC = -8537.69212804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.59200787
PAW double counting = 4242.94287665 -4222.47869701
entropy T*S EENTRO = 0.01579876
eigenvalues EBANDS = -1195.21567485
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -71.22467512 eV
energy without entropy = -71.24047388 energy(sigma->0) = -71.22994137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 405
total energy-change (2. order) :-0.5128297E+02 (-0.4127441E+01)
number of electron 87.0000021 magnetization 22.4974584
augmentation part 3.5845257 magnetization 21.2612678
Broyden mixing:
rms(total) = 0.12926E+01 rms(broyden)= 0.12923E+01
rms(prec ) = 0.13310E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9127
1.0415 0.7839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5770.18289970
-Hartree energ DENC = -8642.88805815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 323.57504970
PAW double counting = 5757.86216323 -5738.15301499
entropy T*S EENTRO = 0.01571735
eigenvalues EBANDS = -1103.53064533
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.50764668 eV
energy without entropy = -122.52336403 energy(sigma->0) = -122.51288580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 405
total energy-change (2. order) :-0.1469174E+02 (-0.6495064E+00)
number of electron 87.0000021 magnetization 16.9249728
augmentation part 3.5721642 magnetization 15.7664776
Broyden mixing:
rms(total) = 0.84137E+00 rms(broyden)= 0.84129E+00
rms(prec ) = 0.86509E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1584
1.6947 1.1243 0.6563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5770.18289970
-Hartree energ DENC = -8681.34905982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 314.88561893
PAW double counting = 6654.30416945 -6634.45701161
entropy T*S EENTRO = 0.01841679
eigenvalues EBANDS = -1071.21266471
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.19938945 eV
energy without entropy = -137.21780624 energy(sigma->0) = -137.20552838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 378
total energy-change (2. order) :-0.2644894E+02 (-0.1191470E+01)
number of electron 87.0000023 magnetization 13.7084557
augmentation part 3.5908633 magnetization 12.6146745
Broyden mixing:
rms(total) = 0.43465E+00 rms(broyden)= 0.43449E+00
rms(prec ) = 0.44435E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2380
2.1969 1.3060 0.7752 0.6741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5770.18289970
-Hartree energ DENC = -8717.73914499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 296.66674722
PAW double counting = 7484.58250448 -7464.55591643
entropy T*S EENTRO = 0.02577564
eigenvalues EBANDS = -1043.23943325
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -163.64832582 eV
energy without entropy = -163.67410145 energy(sigma->0) = -163.65691770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 423
total energy-change (2. order) :-0.1143558E+02 (-0.5352302E+00)
number of electron 87.0000023 magnetization 9.9574243
augmentation part 3.5597029 magnetization 8.8878522
Broyden mixing:
rms(total) = 0.33602E+00 rms(broyden)= 0.33588E+00
rms(prec ) = 0.34402E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2295
1.9205 1.9205 0.8426 0.8426 0.6214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5770.18289970
-Hartree energ DENC = -8733.50805619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 289.24473870
PAW double counting = 7656.62051761 -7636.55408067
entropy T*S EENTRO = 0.03034252
eigenvalues EBANDS = -1031.52851155
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -175.08390806 eV
energy without entropy = -175.11425058 energy(sigma->0) = -175.09402223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 378
total energy-change (2. order) :-0.7825151E+01 (-0.3700420E+00)
number of electron 87.0000022 magnetization 5.9294489
augmentation part 3.5384987 magnetization 4.9091832
Broyden mixing:
rms(total) = 0.22737E+00 rms(broyden)= 0.22729E+00
rms(prec ) = 0.23185E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4251
2.6005 2.6005 1.1657 0.8798 0.7016 0.6026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5770.18289970
-Hartree energ DENC = -8736.65377112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 283.26426904
PAW double counting = 7563.17004280 -7543.02215757
entropy T*S EENTRO = 0.02749158
eigenvalues EBANDS = -1030.30607534
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -182.90905911 eV
energy without entropy = -182.93655069 energy(sigma->0) = -182.91822297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 342
total energy-change (2. order) :-0.5106356E+01 (-0.2500652E+00)
number of electron 87.0000024 magnetization 4.4970156
augmentation part 3.5288981 magnetization 3.5147261
Broyden mixing:
rms(total) = 0.14527E+00 rms(broyden)= 0.14510E+00
rms(prec ) = 0.15041E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4350
3.3759 2.3725 1.2434 0.8369 0.8369 0.6315 0.7483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5770.18289970
-Hartree energ DENC = -8739.44634584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 279.12078412
PAW double counting = 7483.47328178 -7463.24706307
entropy T*S EENTRO = 0.03010987
eigenvalues EBANDS = -1028.55732321
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -188.01541484 eV
energy without entropy = -188.04552471 energy(sigma->0) = -188.02545146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.1270939E+01 (-0.3253827E-01)
number of electron 87.0000022 magnetization 2.8410307
augmentation part 3.5246076 magnetization 1.8851659
Broyden mixing:
rms(total) = 0.93924E-01 rms(broyden)= 0.93873E-01
rms(prec ) = 0.97289E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5138
4.6198 2.2488 1.4102 0.9160 0.9160 0.6847 0.6847 0.6299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5770.18289970
-Hartree energ DENC = -8740.17504355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.00470971
PAW double counting = 7448.88538089 -7428.65936890
entropy T*S EENTRO = 0.03122383
eigenvalues EBANDS = -1027.98439744
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -189.28635395 eV
energy without entropy = -189.31757777 energy(sigma->0) = -189.29676189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) :-0.1109004E+01 (-0.2305238E-01)
number of electron 87.0000022 magnetization 2.1877750
augmentation part 3.5310788 magnetization 1.2512087
Broyden mixing:
rms(total) = 0.59787E-01 rms(broyden)= 0.59754E-01
rms(prec ) = 0.63394E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5493
5.2187 2.0805 1.8284 0.9716 0.9716 0.7767 0.7767 0.6231 0.6960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5770.18289970
-Hartree energ DENC = -8738.99529412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.85381778
PAW double counting = 7400.02973701 -7379.79245329
entropy T*S EENTRO = 0.03206450
eigenvalues EBANDS = -1029.13437110
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.39535772 eV
energy without entropy = -190.42742221 energy(sigma->0) = -190.40604588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 414
total energy-change (2. order) :-0.5360116E+00 (-0.5904510E-02)
number of electron 87.0000023 magnetization 1.6031803
augmentation part 3.5285435 magnetization 0.6822776
Broyden mixing:
rms(total) = 0.40399E-01 rms(broyden)= 0.40300E-01
rms(prec ) = 0.43689E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5786
5.8995 1.9789 1.9789 1.1848 1.0472 1.0472 0.6879 0.6213 0.6703 0.6703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5770.18289970
-Hartree energ DENC = -8738.91689426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.34225880
PAW double counting = 7392.26617522 -7372.04431427
entropy T*S EENTRO = 0.03280902
eigenvalues EBANDS = -1029.22254534
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.93136932 eV
energy without entropy = -190.96417834 energy(sigma->0) = -190.94230566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 369
total energy-change (2. order) :-0.4720551E+00 (-0.3527558E-02)
number of electron 87.0000023 magnetization 1.2593540
augmentation part 3.5260963 magnetization 0.3467905
Broyden mixing:
rms(total) = 0.24330E-01 rms(broyden)= 0.24299E-01
rms(prec ) = 0.26441E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6273
6.3161 2.3954 2.3954 1.2717 1.1309 0.8639 0.8639 0.7083 0.6197 0.6675
0.6675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5770.18289970
-Hartree energ DENC = -8737.65880590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.81800521
PAW double counting = 7382.37627515 -7362.15570707
entropy T*S EENTRO = 0.03319767
eigenvalues EBANDS = -1030.42753103
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.40342447 eV
energy without entropy = -191.43662213 energy(sigma->0) = -191.41449036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 387
total energy-change (2. order) :-0.3770717E+00 (-0.1614272E-02)
number of electron 87.0000023 magnetization 1.1339188
augmentation part 3.5249425 magnetization 0.2298624
Broyden mixing:
rms(total) = 0.13119E-01 rms(broyden)= 0.13097E-01
rms(prec ) = 0.14777E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6223
6.5972 2.5457 2.5457 1.3741 1.0889 1.0889 0.8807 0.6507 0.6507 0.7718
0.6380 0.6354
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5770.18289970
-Hartree energ DENC = -8736.50777102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.43479184
PAW double counting = 7392.20117129 -7371.98392317
entropy T*S EENTRO = 0.03341814
eigenvalues EBANDS = -1031.56932474
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.78049615 eV
energy without entropy = -191.81391429 energy(sigma->0) = -191.79163553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 405
total energy-change (2. order) :-0.1756595E+00 (-0.4205038E-03)
number of electron 87.0000023 magnetization 1.0511432
augmentation part 3.5264537 magnetization 0.1533937
Broyden mixing:
rms(total) = 0.77932E-02 rms(broyden)= 0.77683E-02
rms(prec ) = 0.90866E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6477
6.8202 3.1060 2.3117 1.4794 1.4794 1.1512 0.8767 0.8767 0.6588 0.6588
0.6932 0.6881 0.6196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5770.18289970
-Hartree energ DENC = -8735.50344694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.22330841
PAW double counting = 7392.98034060 -7372.76046312
entropy T*S EENTRO = 0.03351201
eigenvalues EBANDS = -1032.54054816
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.95615568 eV
energy without entropy = -191.98966770 energy(sigma->0) = -191.96732636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 369
total energy-change (2. order) :-0.1261299E+00 (-0.2308235E-03)
number of electron 87.0000023 magnetization 1.0242914
augmentation part 3.5270357 magnetization 0.1309632
Broyden mixing:
rms(total) = 0.50143E-02 rms(broyden)= 0.50010E-02
rms(prec ) = 0.59960E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6355
6.9015 3.4601 2.2344 1.8663 1.5393 0.9858 0.9858 0.6565 0.6565 0.8272
0.8272 0.6169 0.6695 0.6695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5770.18289970
-Hartree energ DENC = -8734.60346779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.07261224
PAW double counting = 7397.96319175 -7377.74155554
entropy T*S EENTRO = 0.03347379
eigenvalues EBANDS = -1033.41768153
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.08228558 eV
energy without entropy = -192.11575936 energy(sigma->0) = -192.09344350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 423
total energy-change (2. order) :-0.3850383E-01 (-0.6419733E-04)
number of electron 87.0000023 magnetization 1.0107336
augmentation part 3.5263650 magnetization 0.1186329
Broyden mixing:
rms(total) = 0.24278E-02 rms(broyden)= 0.24225E-02
rms(prec ) = 0.33128E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6446
6.9794 3.7307 2.1929 2.1929 1.5389 1.0903 1.0903 0.9292 0.9292 0.6585
0.6585 0.7158 0.7158 0.6167 0.6302
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5770.18289970
-Hartree energ DENC = -8734.28954463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.03415917
PAW double counting = 7402.14994184 -7381.92886848
entropy T*S EENTRO = 0.03355834
eigenvalues EBANDS = -1033.73117716
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.12078941 eV
energy without entropy = -192.15434775 energy(sigma->0) = -192.13197552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 387
total energy-change (2. order) :-0.7393911E-02 (-0.3139560E-04)
number of electron 87.0000023 magnetization 1.0043898
augmentation part 3.5259070 magnetization 0.1130378
Broyden mixing:
rms(total) = 0.17392E-02 rms(broyden)= 0.17365E-02
rms(prec ) = 0.23744E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6246
7.0219 3.8807 2.3425 2.3425 1.4440 1.0939 1.0939 0.9409 0.9409 0.6568
0.6568 0.8637 0.7829 0.6845 0.6187 0.6294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5770.18289970
-Hartree energ DENC = -8734.00845225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.02312559
PAW double counting = 7402.69509793 -7382.47446535
entropy T*S EENTRO = 0.03363656
eigenvalues EBANDS = -1034.00826730
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.12818332 eV
energy without entropy = -192.16181987 energy(sigma->0) = -192.13939550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 387
total energy-change (2. order) :-0.1501389E-02 (-0.7766227E-05)
number of electron 87.0000023 magnetization 1.0022065
augmentation part 3.5260554 magnetization 0.1111468
Broyden mixing:
rms(total) = 0.11598E-02 rms(broyden)= 0.11590E-02
rms(prec ) = 0.16458E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6232
7.0298 3.9841 2.3497 2.3497 1.6464 1.3545 1.0334 1.0334 1.1419 0.8490
0.8490 0.6569 0.6569 0.7361 0.6914 0.6162 0.6162
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5770.18289970
-Hartree energ DENC = -8733.78097080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.01582898
PAW double counting = 7401.94483396 -7381.72406859
entropy T*S EENTRO = 0.03362909
eigenvalues EBANDS = -1034.23007885
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.12968471 eV
energy without entropy = -192.16331379 energy(sigma->0) = -192.14089440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 351
total energy-change (2. order) :-0.5044147E-03 (-0.6507023E-05)
number of electron 87.0000023 magnetization 1.0006234
augmentation part 3.5262124 magnetization 0.1095505
Broyden mixing:
rms(total) = 0.62021E-03 rms(broyden)= 0.61860E-03
rms(prec ) = 0.96646E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6299
7.0540 4.1817 2.4890 2.4890 1.8778 1.5792 1.0427 1.0427 1.0997 0.8754
0.8344 0.8344 0.6563 0.6563 0.7096 0.6761 0.6196 0.6196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5770.18289970
-Hartree energ DENC = -8733.59740291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.01231457
PAW double counting = 7401.10475199 -7380.88449977
entropy T*S EENTRO = 0.03361560
eigenvalues EBANDS = -1034.41011011
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.13018912 eV
energy without entropy = -192.16380472 energy(sigma->0) = -192.14139432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.2618230E-03 (-0.2522994E-05)
number of electron 87.0000023 magnetization 1.0003893
augmentation part 3.5262552 magnetization 0.1093105
Broyden mixing:
rms(total) = 0.52708E-03 rms(broyden)= 0.52676E-03
rms(prec ) = 0.72742E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6336
7.0601 4.3405 2.8605 2.2133 2.2133 1.5217 1.0373 1.0373 1.1150 1.1150
0.9209 0.9209 0.6572 0.6572 0.7386 0.7386 0.6590 0.6157 0.6157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5770.18289970
-Hartree energ DENC = -8733.47519803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.00963348
PAW double counting = 7400.54825649 -7380.32820999
entropy T*S EENTRO = 0.03363433
eigenvalues EBANDS = -1034.52970874
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.13045094 eV
energy without entropy = -192.16408528 energy(sigma->0) = -192.14166239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 342
total energy-change (2. order) :-0.6276830E-03 (-0.1898513E-05)
number of electron 87.0000023 magnetization 1.0004324
augmentation part 3.5262528 magnetization 0.1093806
Broyden mixing:
rms(total) = 0.31346E-03 rms(broyden)= 0.31301E-03
rms(prec ) = 0.42842E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6412
7.0613 4.5591 3.1754 2.3269 2.3269 1.4211 1.4211 1.0589 1.0589 1.0235
0.6570 0.6570 0.9106 0.9106 0.8339 0.8339 0.7104 0.6466 0.6158 0.6158
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5770.18289970
-Hartree energ DENC = -8733.38792643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.00769051
PAW double counting = 7400.43840781 -7380.21848005
entropy T*S EENTRO = 0.03366333
eigenvalues EBANDS = -1034.61557531
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.13107863 eV
energy without entropy = -192.16474195 energy(sigma->0) = -192.14229974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 288
total energy-change (2. order) :-0.3726071E-03 (-0.7178414E-06)
number of electron 87.0000023 magnetization 1.0002452
augmentation part 3.5262189 magnetization 0.1092531
Broyden mixing:
rms(total) = 0.25326E-03 rms(broyden)= 0.25298E-03
rms(prec ) = 0.32640E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6561
7.0640 4.7837 3.3786 2.4269 2.4269 1.5665 1.5665 1.0488 1.0488 1.0966
1.0966 0.6569 0.6569 0.9170 0.8539 0.8539 0.7308 0.7257 0.6452 0.6215
0.6131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5770.18289970
-Hartree energ DENC = -8733.35698018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.00719020
PAW double counting = 7400.60956111 -7380.38969666
entropy T*S EENTRO = 0.03366500
eigenvalues EBANDS = -1034.64633221
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.13145123 eV
energy without entropy = -192.16511623 energy(sigma->0) = -192.14267290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 306
total energy-change (2. order) :-0.2425816E-03 (-0.5201935E-06)
number of electron 87.0000023 magnetization 1.0000953
augmentation part 3.5262082 magnetization 0.1091985
Broyden mixing:
rms(total) = 0.12160E-03 rms(broyden)= 0.12129E-03
rms(prec ) = 0.17458E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7041
7.0749 5.4760 3.8430 2.5249 2.5249 1.7177 1.7177 1.0797 1.0797 1.1515
1.1515 1.0124 0.6569 0.6569 0.8514 0.8514 0.8307 0.7410 0.6823 0.6384
0.6169 0.6114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5770.18289970
-Hartree energ DENC = -8733.33196191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.00650360
PAW double counting = 7400.73177864 -7380.51195700
entropy T*S EENTRO = 0.03365297
eigenvalues EBANDS = -1034.67085162
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.13169382 eV
energy without entropy = -192.16534678 energy(sigma->0) = -192.14291147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 279
total energy-change (2. order) :-0.7158131E-04 (-0.2420392E-06)
number of electron 87.0000023 magnetization 1.0000869
augmentation part 3.5262226 magnetization 0.1092535
Broyden mixing:
rms(total) = 0.12203E-03 rms(broyden)= 0.12183E-03
rms(prec ) = 0.15362E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7017
7.0837 5.9901 3.9862 2.5439 2.5439 1.7728 1.7728 1.0578 1.0578 1.1907
1.0360 1.0360 0.9509 0.8952 0.8952 0.6569 0.6569 0.7376 0.7376 0.6785
0.6098 0.6241 0.6241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5770.18289970
-Hartree energ DENC = -8733.31692497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.00594273
PAW double counting = 7400.74842918 -7380.52857275
entropy T*S EENTRO = 0.03365253
eigenvalues EBANDS = -1034.68543364
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.13176540 eV
energy without entropy = -192.16541792 energy(sigma->0) = -192.14298291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------