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 2024.09.03 19:42:39
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 0.945 0.537 0.077- 19 2.31 3 2.42 14 2.43
2 0.854 0.310 0.397- 20 2.31 13 2.32 4 2.35 24 2.47
3 0.140 0.457 0.175- 8 2.32 17 2.38 7 2.40 1 2.42
4 0.146 0.309 0.331- 2 2.35 7 2.35 8 2.37 18 2.44
5 0.824 0.330 0.033- 7 2.35 14 2.36 23 2.38 10 2.39
6 0.957 0.455 0.518- 8 2.35 24 2.41 13 2.41 9 2.46 11 2.52
7 0.103 0.339 0.123- 21 2.34 4 2.35 5 2.35 3 2.40
8 0.181 0.426 0.380- 3 2.32 6 2.35 22 2.35 4 2.37
9 0.890 0.575 0.565- 11 2.33 27 2.41 6 2.46
10 0.783 0.254 0.864- 28 2.38 5 2.39 12 2.40 31 2.46
11 0.115 0.524 0.678- 9 2.33 16 2.34 25 2.39 6 2.52
12 0.020 0.225 0.730- 26 2.36 10 2.40 15 2.52
13 0.919 0.342 0.598- 31 2.29 2 2.32 15 2.38 6 2.41
14 0.864 0.440 0.950- 32 2.34 5 2.36 16 2.37 1 2.43
15 0.179 0.337 0.718- 29 2.36 16 2.38 13 2.38 26 2.48 12 2.52
16 0.123 0.439 0.829- 30 2.31 11 2.34 14 2.37 15 2.38
17 0.443 0.453 0.128- 30 2.32 19 2.33 3 2.38 23 2.45
18 0.341 0.238 0.452- 20 2.31 29 2.43 4 2.44
19 0.722 0.487 0.187- 1 2.31 17 2.33 24 2.37
20 0.571 0.284 0.341- 2 2.31 18 2.31 23 2.37
21 0.339 0.315 0.994- 7 2.34 26 2.35 23 2.37 30 2.37
22 0.452 0.438 0.478- 8 2.35 29 2.36 25 2.38 24 2.41
23 0.557 0.337 0.145- 21 2.37 20 2.37 5 2.38 17 2.45
24 0.729 0.425 0.375- 19 2.37 6 2.41 22 2.41 2 2.47
25 0.392 0.542 0.583- 33 1.68 27 2.35 22 2.38 11 2.39
26 0.289 0.237 0.833- 21 2.35 12 2.36 28 2.42 15 2.48
27 0.648 0.551 0.701- 34 1.68 25 2.35 32 2.38 9 2.41
28 0.561 0.216 0.728- 10 2.38 26 2.42 31 2.52
29 0.418 0.334 0.582- 15 2.36 22 2.36 31 2.40 18 2.43
30 0.393 0.428 0.922- 32 2.31 16 2.31 17 2.32 21 2.37
31 0.669 0.336 0.713- 13 2.29 32 2.35 29 2.40 10 2.46 28 2.52
32 0.640 0.444 0.803- 30 2.31 14 2.34 31 2.35 27 2.38
33 0.368 0.605 0.481- 35 0.98 25 1.68
34 0.634 0.610 0.812- 36 0.98 27 1.68
35 0.247 0.618 0.463- 33 0.98
36 0.736 0.615 0.865- 34 0.98
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)
0.944713370 0.536649070 0.076899620
0.854063810 0.309996590 0.396562540
0.139519260 0.456729860 0.175191580
0.146025400 0.309442260 0.330671830
0.824058010 0.330368020 0.033211920
0.956791800 0.455224940 0.517749470
0.102515000 0.339244410 0.122993480
0.180695440 0.425946460 0.379896410
0.890003400 0.574704320 0.565368370
0.782812440 0.254145530 0.864253180
0.114512050 0.524297940 0.678287510
0.020182180 0.225121910 0.729996550
0.919246150 0.341849880 0.597748420
0.864274960 0.439919740 0.949957150
0.178601300 0.337321560 0.718112030
0.122918450 0.439279310 0.829261830
0.442622730 0.452745650 0.128327370
0.341273370 0.237612380 0.452155620
0.721572030 0.486601920 0.187170250
0.570884500 0.283639940 0.341484220
0.339423540 0.315297860 0.993530880
0.452334130 0.438456870 0.477884500
0.556715360 0.336662840 0.144861340
0.728973540 0.425255410 0.375046040
0.392004320 0.541904470 0.583158350
0.289171610 0.237316560 0.833173580
0.648427900 0.551027140 0.700820580
0.561367920 0.215672720 0.727707850
0.418035810 0.333891660 0.581626760
0.393018290 0.427607740 0.922451810
0.669396810 0.336425060 0.713266730
0.639688000 0.444206280 0.803484660
0.367607420 0.605290580 0.481077770
0.633736220 0.609938770 0.812465930
0.247415560 0.618262590 0.462819790
0.736461440 0.615487770 0.864694470
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: 6 3 4
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.021749249 0.000000000 0.000000000 0.166666667 0.000000000 0.000000000
0.000000000 0.016952227 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.023068562 0.000000000 0.000000000 0.250000000
Length of vectors
0.021749249 0.016952227 0.023068562
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 38 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.166667 0.000000 0.000000 2.000000
0.333333 0.000000 0.000000 2.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.333333 0.000000 2.000000
0.166667 0.333333 0.000000 2.000000
0.166667 -0.333333 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.333333 -0.333333 0.000000 2.000000
0.500000 0.333333 0.000000 2.000000
0.000000 0.000000 0.250000 2.000000
0.166667 0.000000 0.250000 2.000000
0.166667 0.000000 -0.250000 2.000000
0.333333 0.000000 0.250000 2.000000
0.333333 0.000000 -0.250000 2.000000
0.500000 0.000000 0.250000 2.000000
0.000000 0.333333 0.250000 2.000000
0.000000 -0.333333 0.250000 2.000000
0.166667 0.333333 0.250000 2.000000
0.166667 -0.333333 -0.250000 2.000000
-0.166667 -0.333333 0.250000 2.000000
-0.166667 0.333333 -0.250000 2.000000
0.333333 0.333333 0.250000 2.000000
0.333333 -0.333333 -0.250000 2.000000
-0.333333 -0.333333 0.250000 2.000000
-0.333333 0.333333 -0.250000 2.000000
0.500000 0.333333 0.250000 2.000000
0.500000 -0.333333 0.250000 2.000000
0.000000 0.000000 0.500000 1.000000
0.166667 0.000000 0.500000 2.000000
0.333333 0.000000 0.500000 2.000000
0.500000 0.000000 0.500000 1.000000
0.000000 0.333333 0.500000 2.000000
0.166667 0.333333 0.500000 2.000000
0.166667 -0.333333 0.500000 2.000000
0.333333 0.333333 0.500000 2.000000
0.333333 -0.333333 0.500000 2.000000
0.500000 0.333333 0.500000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.021749 0.000000 0.000000 2.000000
0.043498 0.000000 0.000000 2.000000
0.065248 0.000000 0.000000 1.000000
0.000000 0.016952 0.000000 2.000000
0.021749 0.016952 0.000000 2.000000
0.021749 -0.016952 0.000000 2.000000
0.043498 0.016952 0.000000 2.000000
0.043498 -0.016952 0.000000 2.000000
0.065248 0.016952 0.000000 2.000000
0.000000 0.000000 0.023069 2.000000
0.021749 0.000000 0.023069 2.000000
0.021749 0.000000 -0.023069 2.000000
0.043498 0.000000 0.023069 2.000000
0.043498 0.000000 -0.023069 2.000000
0.065248 0.000000 0.023069 2.000000
0.000000 0.016952 0.023069 2.000000
0.000000 -0.016952 0.023069 2.000000
0.021749 0.016952 0.023069 2.000000
0.021749 -0.016952 -0.023069 2.000000
-0.021749 -0.016952 0.023069 2.000000
-0.021749 0.016952 -0.023069 2.000000
0.043498 0.016952 0.023069 2.000000
0.043498 -0.016952 -0.023069 2.000000
-0.043498 -0.016952 0.023069 2.000000
-0.043498 0.016952 -0.023069 2.000000
0.065248 0.016952 0.023069 2.000000
0.065248 -0.016952 0.023069 2.000000
0.000000 0.000000 0.046137 1.000000
0.021749 0.000000 0.046137 2.000000
0.043498 0.000000 0.046137 2.000000
0.065248 0.000000 0.046137 1.000000
0.000000 0.016952 0.046137 2.000000
0.021749 0.016952 0.046137 2.000000
0.021749 -0.016952 0.046137 2.000000
0.043498 0.016952 0.046137 2.000000
0.043498 -0.016952 0.046137 2.000000
0.065248 0.016952 0.046137 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 38 k-points in BZ NKDIM = 38 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 0.014
0.02174925 0.00000000 0.00000000 0.028
0.04349850 0.00000000 0.00000000 0.028
0.06524775 0.00000000 0.00000000 0.014
0.00000000 0.01695223 0.00000000 0.028
0.02174925 0.01695223 0.00000000 0.028
0.02174925 -0.01695223 0.00000000 0.028
0.04349850 0.01695223 0.00000000 0.028
0.04349850 -0.01695223 0.00000000 0.028
0.06524775 0.01695223 0.00000000 0.028
0.00000000 0.00000000 0.02306856 0.028
0.02174925 0.00000000 0.02306856 0.028
0.02174925 0.00000000 -0.02306856 0.028
0.04349850 0.00000000 0.02306856 0.028
0.04349850 0.00000000 -0.02306856 0.028
0.06524775 0.00000000 0.02306856 0.028
0.00000000 0.01695223 0.02306856 0.028
0.00000000 -0.01695223 0.02306856 0.028
0.02174925 0.01695223 0.02306856 0.028
0.02174925 -0.01695223 -0.02306856 0.028
-0.02174925 -0.01695223 0.02306856 0.028
-0.02174925 0.01695223 -0.02306856 0.028
0.04349850 0.01695223 0.02306856 0.028
0.04349850 -0.01695223 -0.02306856 0.028
-0.04349850 -0.01695223 0.02306856 0.028
-0.04349850 0.01695223 -0.02306856 0.028
0.06524775 0.01695223 0.02306856 0.028
0.06524775 -0.01695223 0.02306856 0.028
0.00000000 0.00000000 0.04613712 0.014
0.02174925 0.00000000 0.04613712 0.028
0.04349850 0.00000000 0.04613712 0.028
0.06524775 0.00000000 0.04613712 0.014
0.00000000 0.01695223 0.04613712 0.028
0.02174925 0.01695223 0.04613712 0.028
0.02174925 -0.01695223 0.04613712 0.028
0.04349850 0.01695223 0.04613712 0.028
0.04349850 -0.01695223 0.04613712 0.028
0.06524775 0.01695223 0.04613712 0.028
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.014
0.16666667 0.00000000 0.00000000 0.028
0.33333333 0.00000000 0.00000000 0.028
0.50000000 0.00000000 0.00000000 0.014
0.00000000 0.33333333 0.00000000 0.028
0.16666667 0.33333333 0.00000000 0.028
0.16666667 -0.33333333 0.00000000 0.028
0.33333333 0.33333333 0.00000000 0.028
0.33333333 -0.33333333 0.00000000 0.028
0.50000000 0.33333333 0.00000000 0.028
0.00000000 0.00000000 0.25000000 0.028
0.16666667 0.00000000 0.25000000 0.028
0.16666667 0.00000000 -0.25000000 0.028
0.33333333 0.00000000 0.25000000 0.028
0.33333333 0.00000000 -0.25000000 0.028
0.50000000 0.00000000 0.25000000 0.028
0.00000000 0.33333333 0.25000000 0.028
0.00000000 -0.33333333 0.25000000 0.028
0.16666667 0.33333333 0.25000000 0.028
0.16666667 -0.33333333 -0.25000000 0.028
-0.16666667 -0.33333333 0.25000000 0.028
-0.16666667 0.33333333 -0.25000000 0.028
0.33333333 0.33333333 0.25000000 0.028
0.33333333 -0.33333333 -0.25000000 0.028
-0.33333333 -0.33333333 0.25000000 0.028
-0.33333333 0.33333333 -0.25000000 0.028
0.50000000 0.33333333 0.25000000 0.028
0.50000000 -0.33333333 0.25000000 0.028
0.00000000 0.00000000 0.50000000 0.014
0.16666667 0.00000000 0.50000000 0.028
0.33333333 0.00000000 0.50000000 0.028
0.50000000 0.00000000 0.50000000 0.014
0.00000000 0.33333333 0.50000000 0.028
0.16666667 0.33333333 0.50000000 0.028
0.16666667 -0.33333333 0.50000000 0.028
0.33333333 0.33333333 0.50000000 0.028
0.33333333 -0.33333333 0.50000000 0.028
0.50000000 0.33333333 0.50000000 0.028
position of ions in fractional coordinates (direct lattice)
0.94471337 0.53664907 0.07689962
0.85406381 0.30999659 0.39656254
0.13951926 0.45672986 0.17519158
0.14602540 0.30944226 0.33067183
0.82405801 0.33036802 0.03321192
0.95679180 0.45522494 0.51774947
0.10251500 0.33924441 0.12299348
0.18069544 0.42594646 0.37989641
0.89000340 0.57470432 0.56536837
0.78281244 0.25414553 0.86425318
0.11451205 0.52429794 0.67828751
0.02018218 0.22512191 0.72999655
0.91924615 0.34184988 0.59774842
0.86427496 0.43991974 0.94995715
0.17860130 0.33732156 0.71811203
0.12291845 0.43927931 0.82926183
0.44262273 0.45274565 0.12832737
0.34127337 0.23761238 0.45215562
0.72157203 0.48660192 0.18717025
0.57088450 0.28363994 0.34148422
0.33942354 0.31529786 0.99353088
0.45233413 0.43845687 0.47788450
0.55671536 0.33666284 0.14486134
0.72897354 0.42525541 0.37504604
0.39200432 0.54190447 0.58315835
0.28917161 0.23731656 0.83317358
0.64842790 0.55102714 0.70082058
0.56136792 0.21567272 0.72770785
0.41803581 0.33389166 0.58162676
0.39301829 0.42760774 0.92245181
0.66939681 0.33642506 0.71326673
0.63968800 0.44420628 0.80348466
0.36760742 0.60529058 0.48107777
0.63373622 0.60993877 0.81246593
0.24741556 0.61826259 0.46281979
0.73646144 0.61548777 0.86469447
position of ions in cartesian coordinates (Angst):
7.23943303 10.55218433 0.83338118
6.54477638 6.09549395 4.29765135
1.06915004 8.98072491 1.89859670
1.11900724 6.08459410 3.58357660
6.31483894 6.49605941 0.35992621
7.33199124 8.95113352 5.61098562
0.78558270 6.67059676 1.33291232
1.38468723 8.37542784 4.11703617
6.82018505 11.30046851 6.12704402
5.99877001 4.99728897 9.36613642
0.87751729 10.30932282 7.35077810
0.15465806 4.42659463 7.91116241
7.04427517 6.72182838 6.47795504
6.62302545 8.65018584 10.29493262
1.36863962 6.63278757 7.78236678
0.94193637 8.63759300 8.98692606
3.39186224 8.90238299 1.39071707
2.61521196 4.67219599 4.90012801
5.52947862 9.56810221 2.02841266
4.37474501 5.57724050 3.70075328
2.60103653 6.19973335 10.76715246
3.46628167 8.62142128 5.17895858
4.26616548 6.61983509 1.56990001
5.58619713 8.36183965 4.06447145
3.00396830 10.65552178 6.31983866
2.21595096 4.66637925 9.02931871
4.96896784 10.83490176 7.59497484
4.30181851 4.24079426 7.88635917
3.20345022 6.56534510 6.30324042
3.01173846 8.40809375 9.99685010
5.12965469 6.61515960 7.72985700
4.90199311 8.73447250 8.70757217
2.81701242 11.90188920 5.21356487
4.85638403 11.99328703 8.80490452
1.89597018 12.15695913 5.01569840
5.64357766 12.10239757 9.37091879
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 29735
k-point 2 : 0.1667 0.0000 0.0000 plane waves: 29685
k-point 3 : 0.3333 0.0000 0.0000 plane waves: 29649
k-point 4 : 0.5000 0.0000 0.0000 plane waves: 29568
k-point 5 : 0.0000 0.3333 0.0000 plane waves: 29670
k-point 6 : 0.1667 0.3333 0.0000 plane waves: 29698
k-point 7 : 0.1667-0.3333 0.0000 plane waves: 29698
k-point 8 : 0.3333 0.3333 0.0000 plane waves: 29638
k-point 9 : 0.3333-0.3333 0.0000 plane waves: 29638
k-point 10 : 0.5000 0.3333 0.0000 plane waves: 29620
k-point 11 : 0.0000 0.0000 0.2500 plane waves: 29675
k-point 12 : 0.1667 0.0000 0.2500 plane waves: 29674
k-point 13 : 0.1667 0.0000-0.2500 plane waves: 29674
k-point 14 : 0.3333 0.0000 0.2500 plane waves: 29652
k-point 15 : 0.3333 0.0000-0.2500 plane waves: 29652
k-point 16 : 0.5000 0.0000 0.2500 plane waves: 29640
k-point 17 : 0.0000 0.3333 0.2500 plane waves: 29671
k-point 18 : 0.0000-0.3333 0.2500 plane waves: 29671
k-point 19 : 0.1667 0.3333 0.2500 plane waves: 29680
k-point 20 : 0.1667-0.3333-0.2500 plane waves: 29680
k-point 21 : -0.1667-0.3333 0.2500 plane waves: 29680
k-point 22 : -0.1667 0.3333-0.2500 plane waves: 29680
k-point 23 : 0.3333 0.3333 0.2500 plane waves: 29649
k-point 24 : 0.3333-0.3333-0.2500 plane waves: 29649
k-point 25 : -0.3333-0.3333 0.2500 plane waves: 29649
k-point 26 : -0.3333 0.3333-0.2500 plane waves: 29649
k-point 27 : 0.5000 0.3333 0.2500 plane waves: 29628
k-point 28 : 0.5000-0.3333 0.2500 plane waves: 29628
k-point 29 : 0.0000 0.0000 0.5000 plane waves: 29692
k-point 30 : 0.1667 0.0000 0.5000 plane waves: 29672
k-point 31 : 0.3333 0.0000 0.5000 plane waves: 29646
k-point 32 : 0.5000 0.0000 0.5000 plane waves: 29632
k-point 33 : 0.0000 0.3333 0.5000 plane waves: 29640
k-point 34 : 0.1667 0.3333 0.5000 plane waves: 29676
k-point 35 : 0.1667-0.3333 0.5000 plane waves: 29676
k-point 36 : 0.3333 0.3333 0.5000 plane waves: 29664
k-point 37 : 0.3333-0.3333 0.5000 plane waves: 29664
k-point 38 : 0.5000 0.3333 0.5000 plane waves: 29596
maximum and minimum number of plane-waves per node : 29735 29568
maximum number of plane-waves: 29735
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 1434251. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3299. kBytes
fftplans : 19938. kBytes
grid : 66726. kBytes
one-center: 221. kBytes
wavefun : 1314067. 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 1370
Maximum index for augmentation-charges 1457 (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 : 16506
total energy-change (2. order) : 0.6590671E+03 (-0.4157163E+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 = 9125.30058406
-Hartree energ DENC = -12792.97330000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -236.03015645
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = 0.00142810
eigenvalues EBANDS = -212.26516251
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 659.06714978 eV
energy without entropy = 659.06572168 energy(sigma->0) = 659.06667375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 22176
total energy-change (2. order) :-0.7475156E+03 (-0.7117264E+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 = 9125.30058406
-Hartree energ DENC = -12792.97330000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -236.03015645
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = -0.00868778
eigenvalues EBANDS = -959.77068116
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.44848474 eV
energy without entropy = -88.43979696 energy(sigma->0) = -88.44558881
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 20799
total energy-change (2. order) :-0.8757979E+02 (-0.8592716E+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 = 9125.30058406
-Hartree energ DENC = -12792.97330000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -236.03015645
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = 0.00021021
eigenvalues EBANDS = -1047.35936443
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -176.02827003 eV
energy without entropy = -176.02848024 energy(sigma->0) = -176.02834010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 21933
total energy-change (2. order) :-0.3137708E+01 (-0.3120821E+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 = 9125.30058406
-Hartree energ DENC = -12792.97330000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -236.03015645
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = 0.00116672
eigenvalues EBANDS = -1050.49802897
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -179.16597805 eV
energy without entropy = -179.16714477 energy(sigma->0) = -179.16636696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 23760
total energy-change (2. order) :-0.1322358E+00 (-0.1321679E+00)
number of electron 142.0000039 magnetization 30.9956914
augmentation part -6.0771503 magnetization 28.7549845
Broyden mixing:
rms(total) = 0.28657E+01 rms(broyden)= 0.28652E+01
rms(prec ) = 0.29844E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9125.30058406
-Hartree energ DENC = -12792.97330000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -236.03015645
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = 0.00119915
eigenvalues EBANDS = -1050.63029722
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -179.29821387 eV
energy without entropy = -179.29941303 energy(sigma->0) = -179.29861359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 18090
total energy-change (2. order) : 0.3272641E+02 (-0.7935190E+01)
number of electron 142.0000034 magnetization 26.0521634
augmentation part -6.2249337 magnetization 23.3526327
Broyden mixing:
rms(total) = 0.16953E+01 rms(broyden)= 0.16950E+01
rms(prec ) = 0.17548E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9446
0.9446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9125.30058406
-Hartree energ DENC = -12903.26415755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -210.58615457
PAW double counting = 6662.38641441 -6105.01579432
entropy T*S EENTRO = -0.00596609
eigenvalues EBANDS = -930.84409897
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -146.57180425 eV
energy without entropy = -146.56583815 energy(sigma->0) = -146.56981555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 19125
total energy-change (2. order) :-0.3491010E+01 (-0.2210459E+01)
number of electron 142.0000030 magnetization 21.9538854
augmentation part -6.4090108 magnetization 19.3202744
Broyden mixing:
rms(total) = 0.11715E+01 rms(broyden)= 0.11714E+01
rms(prec ) = 0.12058E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0324
1.3083 0.7566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9125.30058406
-Hartree energ DENC = -12970.33848097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -210.10362240
PAW double counting = 10027.69879986 -9471.49644823
entropy T*S EENTRO = -0.00383871
eigenvalues EBANDS = -866.57717641
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -150.06281401 eV
energy without entropy = -150.05897530 energy(sigma->0) = -150.06153444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 22671
total energy-change (2. order) :-0.9088758E+00 (-0.2549155E+00)
number of electron 142.0000031 magnetization 16.4052882
augmentation part -6.3662056 magnetization 13.9788217
Broyden mixing:
rms(total) = 0.79800E+00 rms(broyden)= 0.79798E+00
rms(prec ) = 0.81234E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2370
2.0296 1.0460 0.6353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9125.30058406
-Hartree energ DENC = -12996.97147723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -210.29016659
PAW double counting = 12068.28887608 -11512.37866120
entropy T*S EENTRO = -0.00866226
eigenvalues EBANDS = -840.36955149
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -150.97168983 eV
energy without entropy = -150.96302758 energy(sigma->0) = -150.96880241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 19908
total energy-change (2. order) :-0.6095178E+01 (-0.4144716E+00)
number of electron 142.0000033 magnetization 13.8664852
augmentation part -6.2196491 magnetization 12.1785455
Broyden mixing:
rms(total) = 0.59561E+00 rms(broyden)= 0.59553E+00
rms(prec ) = 0.60674E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1888
2.3723 1.0422 0.7047 0.6360
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9125.30058406
-Hartree energ DENC = -13028.35020156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -212.87957475
PAW double counting = 13761.73874266 -13206.03749929
entropy T*S EENTRO = -0.01869774
eigenvalues EBANDS = -812.27759023
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -157.06686805 eV
energy without entropy = -157.04817031 energy(sigma->0) = -157.06063547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 19566
total energy-change (2. order) :-0.3609872E+01 (-0.1058709E+00)
number of electron 142.0000033 magnetization 8.1365716
augmentation part -6.1993940 magnetization 6.8285750
Broyden mixing:
rms(total) = 0.48164E+00 rms(broyden)= 0.48164E+00
rms(prec ) = 0.48822E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3005
2.8175 1.1521 1.1521 0.7794 0.6012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 9125.30058406
-Hartree energ DENC = -13046.47179407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -214.20289578
PAW double counting = 14191.79386742 -13636.21316060
entropy T*S EENTRO = -0.02262766
eigenvalues EBANDS = -796.31808177
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -160.67673962 eV
energy without entropy = -160.65411196 energy(sigma->0) = -160.66919706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------