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 2024.09.12 20:59:42
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 = 60
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 0.99 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Cl 06Sep2000
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 Cl 06Sep2000
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
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 = 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 10.119 168.010 0.54E-04 0.25E-03 0.48E-07
0 7 10.119 164.674 0.53E-04 0.25E-03 0.47E-07
1 7 10.119 69.222 0.45E-03 0.63E-03 0.13E-06
1 7 10.119 56.786 0.45E-03 0.62E-03 0.13E-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 Cl 06Sep2000 :
energy of atom 3 EATOM= -409.7259
kinetic energy error for atom= 0.0089 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 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 0.941 0.512 0.443- 59 1.88
2 0.425 0.860 0.429-
3 0.299 0.013 0.603- 47 2.15
4 0.955 0.615 0.952-
5 0.002 0.238 0.433- 69 1.60 49 2.07 6 2.29 25 2.29 16 2.33 58 2.45 20 2.46 32 2.49
6 0.252 0.238 0.318- 49 0.25 43 0.93 63 1.09 32 1.76 5 2.29 24 2.29 8 2.33
7 0.002 0.311 0.064- 40 1.60 56 1.66 23 2.17 8 2.34 27 2.34 18 2.37
8 0.252 0.311 0.188- 63 1.50 48 1.54 56 1.62 43 1.77 6 2.33 7 2.34 26 2.34 10 2.37
9 0.002 0.388 0.437- 70 1.10 29 2.34 10 2.34 16 2.37
10 0.252 0.388 0.314- 9 2.34 28 2.34 8 2.37 56 2.52
11 0.307 0.513 0.699-
12 0.227 0.045 0.838-
13 0.044 0.892 0.543-
14 0.484 0.903 0.898- 52 2.04
15 0.252 0.238 0.818- 40 2.24 34 2.29 17 2.33 23 2.37
16 0.002 0.311 0.564- 5 2.33 17 2.34 36 2.34 9 2.37
17 0.252 0.311 0.688- 60 1.27 54 1.44 15 2.33 16 2.34 19 2.37
18 0.002 0.388 0.937- 56 2.31 38 2.34 19 2.34 7 2.37
19 0.252 0.388 0.814- 54 2.16 37 2.34 18 2.34 17 2.37
20 0.691 0.262 0.417- 25 1.31 69 1.37 24 1.58 5 2.46
21 0.884 0.125 0.347-
22 0.574 0.693 0.777- 30 1.44
23 0.054 0.234 0.986- 40 0.95 7 2.17 15 2.37
24 0.502 0.238 0.433- 32 1.44 20 1.58 25 2.29 6 2.29
25 0.752 0.238 0.318- 69 0.98 20 1.31 24 2.29 5 2.29 27 2.33
26 0.502 0.311 0.064- 48 2.01 34 2.33 8 2.34 27 2.34 37 2.37
27 0.752 0.311 0.188- 62 1.29 25 2.33 26 2.34 7 2.34 29 2.37
28 0.502 0.388 0.437- 46 0.75 57 1.10 10 2.34 29 2.34
29 0.752 0.388 0.314- 62 1.37 46 1.82 9 2.34 28 2.34 27 2.37
30 0.565 0.687 0.645- 22 1.44
31 0.016 0.862 0.903- 68 1.11
32 0.323 0.236 0.473- 24 1.44 49 1.64 6 1.76 43 1.91 5 2.49
33 0.485 0.068 0.437-
34 0.502 0.238 0.933- 15 2.29 35 2.29 26 2.33
35 0.752 0.238 0.818- 34 2.29 36 2.33
36 0.752 0.311 0.688- 35 2.33 16 2.34 38 2.37
37 0.502 0.388 0.937- 19 2.34 38 2.34 26 2.37
38 0.752 0.388 0.814- 18 2.34 37 2.34 36 2.37
39 0.205 0.971 0.079-
40 0.104 0.268 0.983- 23 0.95 7 1.60 15 2.24
41 0.281 0.553 0.428- 73 0.83
42 0.717 0.665 0.348-
43 0.271 0.274 0.326- 63 0.35 6 0.93 49 1.05 8 1.77 32 1.91
44 0.303 0.700 0.401-
45 0.773 0.905 0.633-
46 0.597 0.380 0.440- 28 0.75 57 1.29 29 1.82
47 0.419 0.083 0.676- 3 2.15
48 0.311 0.361 0.117- 66 1.13 56 1.24 8 1.54 26 2.01
49 0.234 0.235 0.335- 6 0.25 43 1.05 32 1.64 5 2.07
50 0.052 0.752 0.685-
51 0.638 0.521 0.549-
52 0.444 0.823 0.898- 14 2.04
53 0.793 0.781 0.092-
54 0.408 0.321 0.759- 17 1.44 19 2.16
55 0.433 0.483 0.061-
56 0.151 0.355 0.106- 48 1.24 66 1.51 8 1.62 7 1.66 18 2.31 10 2.52
57 0.544 0.424 0.485- 28 1.10 46 1.29
58 0.840 0.179 0.570- 5 2.45
59 0.928 0.506 0.615- 1 1.88
60 0.262 0.322 0.573- 17 1.27
61 0.845 0.072 0.602-
62 0.816 0.356 0.222- 27 1.29 29 1.37
63 0.293 0.279 0.299- 43 0.35 6 1.09 8 1.50
64 0.731 0.609 0.550-
65 0.251 0.161 0.543-
66 0.295 0.364 0.014- 48 1.13 56 1.51
67 0.967 0.754 0.449-
68 0.053 0.902 0.934- 31 1.11
69 0.844 0.261 0.352- 25 0.98 20 1.37 5 1.60
70 0.866 0.399 0.458- 9 1.10
71 0.993 0.808 0.446-
72 0.022 0.646 0.677-
73 0.357 0.558 0.375- 41 0.83
74 0.327 0.443 0.165-
75 0.242 0.095 0.725-
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The distance between some ions is very small. Please check the |
| nearest-neighbor list in the OUTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 3.3049549138
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 25.3262000000, 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 constrained symmetry for selective dynamics:
=====================================================================
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 constrained 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 : 2103.2651
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
position of ions in fractional coordinates (direct lattice)
0.941076600 0.512145930 0.443010720
0.424639550 0.860455540 0.429245570
0.299472080 0.012816040 0.603179130
0.954853710 0.615266150 0.952077030
0.002128210 0.238350550 0.433190650
0.252128210 0.238350550 0.318205250
0.002128210 0.311267910 0.063807790
0.252128210 0.311267910 0.187588110
0.002128210 0.387772040 0.437420240
0.252128210 0.387772040 0.313975660
0.307314270 0.513209750 0.699145030
0.227262670 0.045022450 0.838271280
0.044139600 0.891972880 0.542561630
0.483684200 0.902863870 0.898383890
0.252128210 0.238350550 0.818205250
0.002128210 0.311267910 0.563807790
0.252128210 0.311267910 0.687588110
0.002128210 0.387772040 0.937420240
0.252128210 0.387772040 0.813975660
0.691306220 0.261857850 0.416942550
0.884002530 0.124815030 0.347271690
0.574022440 0.693472580 0.776688570
0.054435020 0.233876150 0.985671250
0.502128210 0.238350550 0.433190650
0.752128210 0.238350550 0.318205250
0.502128210 0.311267910 0.063807790
0.752128210 0.311267910 0.187588110
0.502128210 0.387772040 0.437420240
0.752128210 0.387772040 0.313975660
0.564677200 0.686958060 0.644966960
0.016038110 0.862264000 0.903112360
0.322525310 0.236454600 0.473186560
0.485080920 0.067707640 0.437402420
0.502128210 0.238350550 0.933190650
0.752128210 0.238350550 0.818205250
0.752128210 0.311267910 0.687588110
0.502128210 0.387772040 0.937420240
0.752128210 0.387772040 0.813975660
0.204564660 0.971136280 0.079188940
0.104181660 0.268235200 0.982774800
0.281148280 0.552678650 0.427580440
0.717398070 0.664565970 0.347557070
0.270570700 0.274349030 0.325675020
0.302861770 0.699922380 0.400699480
0.773175460 0.905294150 0.633186290
0.596651150 0.379944990 0.440185160
0.418557860 0.083164680 0.675596790
0.311357110 0.360989160 0.117054000
0.233520340 0.234548560 0.335216540
0.052350370 0.751688020 0.684952550
0.637981540 0.521169210 0.549010690
0.444358050 0.823182820 0.897869180
0.793090940 0.781308750 0.092265420
0.407608870 0.320762860 0.758623730
0.433437010 0.483216290 0.060696580
0.150720880 0.355487680 0.106376170
0.543610660 0.424204990 0.484588630
0.840019770 0.178968370 0.570498330
0.927744890 0.506122670 0.615446430
0.261918370 0.321532390 0.573384330
0.844776410 0.071681690 0.601595080
0.816421130 0.356015010 0.222389900
0.292577110 0.278699380 0.299069050
0.731032840 0.609005390 0.549732100
0.251282500 0.161476440 0.542643160
0.294949170 0.364498270 0.013876670
0.967377550 0.754188440 0.448708700
0.052921800 0.902472380 0.934381690
0.843877010 0.260843490 0.351887050
0.866115440 0.398751350 0.457867920
0.993158060 0.808159300 0.445543490
0.021608430 0.645628830 0.676952890
0.356765380 0.557875310 0.374702280
0.326581030 0.443172360 0.164536990
0.241531630 0.094868140 0.725489660
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 1 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.043498497 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.039484802 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000
Length of vectors
0.043498497 0.039484802 0.046137123
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 2.000000
0.000000 0.000000 0.500000 1.000000
0.333333 0.000000 0.500000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.043498 0.000000 0.000000 2.000000
0.000000 0.000000 0.046137 1.000000
0.043498 0.000000 0.046137 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 225
number of dos NEDOS = 301 number of ions NIONS = 75
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 272160
max r-space proj IRMAX = 1476 max aug-charges IRDMAX= 4525
dimension x,y,z NGX = 40 NGY = 126 NGZ = 54
dimension x,y,z NGXF= 80 NGYF= 252 NGZF= 108
support grid NGXF= 80 NGYF= 252 NGZF= 108
ions per type = 40 15 4 16
NGX,Y,Z is equivalent to a cutoff of 8.68, 8.27, 8.28 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.54, 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 41.30 17.67*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 60; 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
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 35.45 1.00
Ionic Valenz
ZVAL = 4.00 6.00 7.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.99 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 294.0000 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 = 0.11E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 28.04 189.25
Fermi-wavevector in a.u.,A,eV,Ry = 0.849622 1.605553 9.821477 0.721858
Thomas-Fermi vector in A = 1.965472
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 78
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 : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.167
0.04349850 0.00000000 0.00000000 0.333
0.00000000 0.00000000 0.04613712 0.167
0.04349850 0.00000000 0.04613712 0.333
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.167
0.33333333 0.00000000 0.00000000 0.333
0.00000000 0.00000000 0.50000000 0.167
0.33333333 0.00000000 0.50000000 0.333
position of ions in fractional coordinates (direct lattice)
0.94107660 0.51214593 0.44301072
0.42463955 0.86045554 0.42924557
0.29947208 0.01281604 0.60317913
0.95485371 0.61526615 0.95207703
0.00212821 0.23835055 0.43319065
0.25212821 0.23835055 0.31820525
0.00212821 0.31126791 0.06380779
0.25212821 0.31126791 0.18758811
0.00212821 0.38777204 0.43742024
0.25212821 0.38777204 0.31397566
0.30731427 0.51320975 0.69914503
0.22726267 0.04502245 0.83827128
0.04413960 0.89197288 0.54256163
0.48368420 0.90286387 0.89838389
0.25212821 0.23835055 0.81820525
0.00212821 0.31126791 0.56380779
0.25212821 0.31126791 0.68758811
0.00212821 0.38777204 0.93742024
0.25212821 0.38777204 0.81397566
0.69130622 0.26185785 0.41694255
0.88400253 0.12481503 0.34727169
0.57402244 0.69347258 0.77668857
0.05443502 0.23387615 0.98567125
0.50212821 0.23835055 0.43319065
0.75212821 0.23835055 0.31820525
0.50212821 0.31126791 0.06380779
0.75212821 0.31126791 0.18758811
0.50212821 0.38777204 0.43742024
0.75212821 0.38777204 0.31397566
0.56467720 0.68695806 0.64496696
0.01603811 0.86226400 0.90311236
0.32252531 0.23645460 0.47318656
0.48508092 0.06770764 0.43740242
0.50212821 0.23835055 0.93319065
0.75212821 0.23835055 0.81820525
0.75212821 0.31126791 0.68758811
0.50212821 0.38777204 0.93742024
0.75212821 0.38777204 0.81397566
0.20456466 0.97113628 0.07918894
0.10418166 0.26823520 0.98277480
0.28114828 0.55267865 0.42758044
0.71739807 0.66456597 0.34755707
0.27057070 0.27434903 0.32567502
0.30286177 0.69992238 0.40069948
0.77317546 0.90529415 0.63318629
0.59665115 0.37994499 0.44018516
0.41855786 0.08316468 0.67559679
0.31135711 0.36098916 0.11705400
0.23352034 0.23454856 0.33521654
0.05235037 0.75168802 0.68495255
0.63798154 0.52116921 0.54901069
0.44435805 0.82318282 0.89786918
0.79309094 0.78130875 0.09226542
0.40760887 0.32076286 0.75862373
0.43343701 0.48321629 0.06069658
0.15072088 0.35548768 0.10637617
0.54361066 0.42420499 0.48458863
0.84001977 0.17896837 0.57049833
0.92774489 0.50612267 0.61544643
0.26191837 0.32153239 0.57338433
0.84477641 0.07168169 0.60159508
0.81642113 0.35601501 0.22238990
0.29257711 0.27869938 0.29906905
0.73103284 0.60900539 0.54973210
0.25128250 0.16147644 0.54264316
0.29494917 0.36449827 0.01387667
0.96737755 0.75418844 0.44870870
0.05292180 0.90247238 0.93438169
0.84387701 0.26084349 0.35188705
0.86611544 0.39875135 0.45786792
0.99315806 0.80815930 0.44554349
0.02160843 0.64562883 0.67695289
0.35676538 0.55787531 0.37470228
0.32658103 0.44317236 0.16453699
0.24153163 0.09486814 0.72548966
position of ions in cartesian coordinates (Angst):
7.21156409 12.97071025 4.80102236
3.25405534 21.79206910 4.65184585
2.29488450 0.32458159 6.53680906
7.31713947 15.58235357 10.31790631
0.01630869 6.03651370 4.69459970
1.93208369 6.03651370 3.44847303
0.01630869 7.88323334 0.69150161
1.93208369 7.88323334 2.03294112
0.01630869 9.82079224 4.74043687
1.93208369 9.82079224 3.40263586
2.35497998 12.99765277 7.57681647
1.74153657 1.14024757 9.08456381
0.33824617 22.59028355 5.87988145
3.70652039 22.86611094 9.73601980
1.93208369 6.03651370 8.86710303
0.01630869 7.88323334 6.11013161
1.93208369 7.88323334 7.45157112
0.01630869 9.82079224 10.15906687
1.93208369 9.82079224 8.82126586
5.29754869 6.63186428 4.51851482
6.77419979 3.16109041 3.76347360
4.39879136 17.56302526 8.41717597
0.41714100 5.92319415 10.68197561
3.84785869 6.03651370 4.69459970
5.76363369 6.03651370 3.44847303
3.84785869 7.88323334 0.69150161
5.76363369 7.88323334 2.03294112
3.84785869 9.82079224 4.74043687
5.76363369 9.82079224 3.40263586
4.32717785 17.39803722 6.98967464
0.12290164 21.83787052 9.78726345
2.47154370 5.98849649 5.12804578
3.71722360 1.71477723 4.74024375
3.84785869 6.03651370 10.11322970
5.76363369 6.03651370 8.86710303
5.76363369 7.88323334 7.45157112
3.84785869 9.82079224 10.15906687
5.76363369 9.82079224 8.82126586
1.56759945 24.59519165 0.85819113
0.79835448 6.79337832 10.65058603
2.15446738 13.99725003 4.63380040
5.49749315 16.83093067 3.76656633
2.07341033 6.94821840 3.52942487
2.32086003 17.72637418 4.34248445
5.92492087 22.92766070 6.86200445
4.57219743 9.62256281 4.77040103
3.20745074 2.10624532 7.32161807
2.38596067 9.14248366 1.26854463
1.78948972 5.94022374 3.63282880
0.40116612 19.03740113 7.42300887
4.88891634 13.19923565 5.94977159
3.40516017 20.84809274 9.73044175
6.07753518 19.78758166 0.99990435
3.12354753 8.12370434 8.22140260
3.32147115 12.23803240 0.65778462
1.15498918 9.00315208 1.15282621
4.16574285 10.74350042 5.25161298
6.43715550 4.53258873 6.18263873
7.10940187 12.81816396 6.66975298
2.00710666 8.14319362 6.21391506
6.47360611 1.81542482 6.51964230
6.25631676 9.01650735 2.41009717
2.24204765 7.05839624 3.24108905
5.60197776 15.42379231 5.95758970
1.92560293 4.08958461 5.88076501
2.26022498 9.23135609 0.15038508
7.41311090 19.10072727 4.86277285
0.40554505 22.85619599 10.12613731
6.46671392 6.60617440 3.81349145
6.63712923 10.09885644 4.96203369
7.61066953 20.46760406 4.82847064
0.16558756 16.35132487 7.33631448
2.73392878 14.12886168 4.06074603
2.50262309 11.22387182 1.78313014
1.85088103 2.40264949 7.86232007
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 38169
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176
k-point 4 : 0.3333 0.0000 0.5000 plane waves: 38178
maximum and minimum number of plane-waves per node : 38281 38169
maximum number of plane-waves: 38281
maximum index in each direction:
IXMAX= 12 IYMAX= 41 IZMAX= 17
IXMIN= -12 IYMIN= -41 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 168 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 530063. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7056. kBytes
fftplans : 26165. kBytes
grid : 93566. kBytes
one-center: 460. kBytes
wavefun : 372816. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 294.0000000 magnetization 75.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1392
Maximum index for augmentation-charges 1510 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 3744
total energy-change (2. order) : 0.3138602E+04 (-0.1008766E+05)
number of electron 294.0000000 magnetization 75.0000000
augmentation part 294.0000000 magnetization 75.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 13328.87268662
-Hartree energ DENC = -22757.05460064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 166.49379104
PAW double counting = 10046.92708312 -9370.43527668
entropy T*S EENTRO = -0.01240254
eigenvalues EBANDS = -839.22518732
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3138.60195150 eV
energy without entropy = 3138.61435404 energy(sigma->0) = 3138.60608568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 5067
total energy-change (2. order) :-0.1940720E+04 (-0.1819451E+04)
number of electron 294.0000000 magnetization 75.0000000
augmentation part 294.0000000 magnetization 75.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 13328.87268662
-Hartree energ DENC = -22757.05460064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 166.49379104
PAW double counting = 10046.92708312 -9370.43527668
entropy T*S EENTRO = 0.00081030
eigenvalues EBANDS = -2779.95834333
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1197.88200833 eV
energy without entropy = 1197.88119803 energy(sigma->0) = 1197.88173823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 4617
total energy-change (2. order) :-0.3103966E+03 (-0.2974917E+03)
number of electron 294.0000000 magnetization 75.0000000
augmentation part 294.0000000 magnetization 75.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 13328.87268662
-Hartree energ DENC = -22757.05460064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 166.49379104
PAW double counting = 10046.92708312 -9370.43527668
entropy T*S EENTRO = -0.00971352
eigenvalues EBANDS = -3090.34440643
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 887.48542141 eV
energy without entropy = 887.49513493 energy(sigma->0) = 887.48865925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 5139
total energy-change (2. order) :-0.1434851E+02 (-0.1418851E+02)
number of electron 294.0000000 magnetization 75.0000000
augmentation part 294.0000000 magnetization 75.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 13328.87268662
-Hartree energ DENC = -22757.05460064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 166.49379104
PAW double counting = 10046.92708312 -9370.43527668
entropy T*S EENTRO = -0.00848610
eigenvalues EBANDS = -3104.69414856
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 873.13690671 eV
energy without entropy = 873.14539281 energy(sigma->0) = 873.13973541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 5103
total energy-change (2. order) :-0.3954761E+00 (-0.3946947E+00)
number of electron 294.0000192 magnetization 69.4691817
augmentation part -0.5704191 magnetization 54.3904016
Broyden mixing:
rms(total) = 0.34757E+03 rms(broyden)= 0.34757E+03
rms(prec ) = 0.34758E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 13328.87268662
-Hartree energ DENC = -22757.05460064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 166.49379104
PAW double counting = 10046.92708312 -9370.43527668
entropy T*S EENTRO = -0.00795593
eigenvalues EBANDS = -3105.09015482
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 872.74143062 eV
energy without entropy = 872.74938654 energy(sigma->0) = 872.74408259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 4248
total energy-change (2. order) : 0.1041300E+03 (-0.6328572E+02)
number of electron 294.0000262 magnetization 62.0333049
augmentation part -9.7128256 magnetization 40.8725519
Broyden mixing:
rms(total) = 0.14382E+03 rms(broyden)= 0.14382E+03
rms(prec ) = 0.14400E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6759
1.6759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 13328.87268662
-Hartree energ DENC = -23774.62927338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.18886974
PAW double counting = 14638016.11372824-14637364.05347031
entropy T*S EENTRO = -0.03418613
eigenvalues EBANDS = -2066.62274108
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 976.87147161 eV
energy without entropy = 976.90565773 energy(sigma->0) = 976.88286698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 5868
total energy-change (2. order) :-0.2066135E+04 (-0.1803351E+04)
number of electron 294.0000074 magnetization 59.9301360
augmentation part 1.3595839 magnetization 37.9442820
Broyden mixing:
rms(total) = 0.33190E+02 rms(broyden)= 0.33187E+02
rms(prec ) = 0.39069E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1438
1.7448 0.5428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 13328.87268662
-Hartree energ DENC = -22372.20479590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 257.46832035
PAW double counting = 40327561.57434927-40326920.17806426
entropy T*S EENTRO = -0.00989952
eigenvalues EBANDS = -5507.82219314
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1089.26373867 eV
energy without entropy = -1089.25383914 energy(sigma->0) = -1089.26043883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 5931
total energy-change (2. order) : 0.1859638E+04 (-0.7617442E+03)
number of electron 294.0000120 magnetization 57.4552567
augmentation part 2.9136331 magnetization 43.8022855
Broyden mixing:
rms(total) = 0.24875E+02 rms(broyden)= 0.24874E+02
rms(prec ) = 0.25898E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9368
1.8233 0.6482 0.3389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 13328.87268662
-Hartree energ DENC = -22511.58807323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 239.60171187
PAW double counting = 41857509.63716127-41856867.67719861
entropy T*S EENTRO = 0.01509945
eigenvalues EBANDS = -3491.52255317
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 770.37469211 eV
energy without entropy = 770.35959266 energy(sigma->0) = 770.36965896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 4932
total energy-change (2. order) : 0.1849915E+03 (-0.1822498E+03)
number of electron 294.0000152 magnetization 55.7100146
augmentation part 0.8186121 magnetization 36.1152072
Broyden mixing:
rms(total) = 0.17494E+02 rms(broyden)= 0.17493E+02
rms(prec ) = 0.18079E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8389
1.8874 0.7448 0.3616 0.3616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 13328.87268662
-Hartree energ DENC = -23250.90044976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 237.51970557
PAW double counting = 43925835.29554861-43925196.93790110
entropy T*S EENTRO = 0.00280584
eigenvalues EBANDS = -2561.52204860
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 955.36620508 eV
energy without entropy = 955.36339925 energy(sigma->0) = 955.36526981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 4815
total energy-change (2. order) : 0.5152792E+02 (-0.5373166E+02)
number of electron 294.0000240 magnetization 52.9641143
augmentation part -3.1932022 magnetization 37.2099909
Broyden mixing:
rms(total) = 0.19311E+02 rms(broyden)= 0.19309E+02
rms(prec ) = 0.20000E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8378
2.0855 0.8817 0.4458 0.4458 0.3303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 13328.87268662
-Hartree energ DENC = -23108.32267302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 241.45627899
PAW double counting = 44926351.19036282-44925715.51683304
entropy T*S EENTRO = -0.03061347
eigenvalues EBANDS = -2653.79094001
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1006.89412679 eV
energy without entropy = 1006.92474026 energy(sigma->0) = 1006.90433128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 4437
total energy-change (2. order) : 0.2019657E+02 (-0.2246680E+02)
number of electron 294.0000207 magnetization 50.8103249
augmentation part -3.2941807 magnetization 31.5658850
Broyden mixing:
rms(total) = 0.91114E+01 rms(broyden)= 0.91088E+01
rms(prec ) = 0.10600E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8254
2.1532 1.0752 0.5220 0.5220 0.3781 0.3021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 13328.87268662
-Hartree energ DENC = -23527.39429844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 246.28456629
PAW double counting = 47413544.04099400-47412910.43721320
entropy T*S EENTRO = -0.04051627
eigenvalues EBANDS = -2217.27137717
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1027.09069974 eV
energy without entropy = 1027.13121600 energy(sigma->0) = 1027.10420516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 4671
total energy-change (2. order) :-0.4416097E+02 (-0.2030374E+02)
number of electron 294.0000104 magnetization 49.9007026
augmentation part -6.6149713 magnetization 29.4039439
Broyden mixing:
rms(total) = 0.11031E+02 rms(broyden)= 0.11028E+02
rms(prec ) = 0.12322E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7656
2.2455 1.0572 0.5278 0.5278 0.4081 0.2962 0.2962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 13328.87268662
-Hartree energ DENC = -23276.44966066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 242.79660540
PAW double counting = 47225846.71769959-47225213.11988492
entropy T*S EENTRO = 0.01403789
eigenvalues EBANDS = -2508.93760988
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 982.92973195 eV
energy without entropy = 982.91569407 energy(sigma->0) = 982.92505266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 4257
total energy-change (2. order) : 0.7737240E+02 (-0.9608823E+01)
number of electron 294.0000125 magnetization 49.3734024
augmentation part -2.1745453 magnetization 28.6044095
Broyden mixing:
rms(total) = 0.68703E+01 rms(broyden)= 0.68685E+01
rms(prec ) = 0.74579E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7011
2.2134 1.0379 0.5617 0.5617 0.4271 0.3350 0.3350 0.1368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 13328.87268662
-Hartree energ DENC = -23490.93883009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 238.31169438
PAW double counting = 47553386.18083511-47552752.78551075
entropy T*S EENTRO = 0.05849398
eigenvalues EBANDS = -2212.43309292
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1060.30213425 eV
energy without entropy = 1060.24364026 energy(sigma->0) = 1060.28263625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 4248
total energy-change (2. order) : 0.1484500E+02 (-0.3608951E+01)
number of electron 294.0000161 magnetization 48.0847046
augmentation part -2.9712773 magnetization 24.7306922
Broyden mixing:
rms(total) = 0.58226E+01 rms(broyden)= 0.58218E+01
rms(prec ) = 0.60939E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6858
2.2300 0.9663 0.6796 0.6796 0.4044 0.4044 0.3810 0.2132 0.2132
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 13328.87268662
-Hartree energ DENC = -23505.80798979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 238.93835707
PAW double counting = 47374987.41461033-47374354.21278547
entropy T*S EENTRO = 0.06278397
eigenvalues EBANDS = -2183.15638997
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1075.14713066 eV
energy without entropy = 1075.08434669 energy(sigma->0) = 1075.12620267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 4428
total energy-change (2. order) :-0.2593630E+02 (-0.6302045E+01)
number of electron 294.0000152 magnetization 45.6627969
augmentation part -6.4682849 magnetization 19.8932486
Broyden mixing:
rms(total) = 0.65581E+01 rms(broyden)= 0.65550E+01
rms(prec ) = 0.74824E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7247
2.2474 1.0755 0.9733 0.9733 0.4544 0.4544 0.3505 0.2542 0.2542 0.2096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 13328.87268662
-Hartree energ DENC = -23632.89758546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 236.87206172
PAW double counting = 47488611.95347392-47487979.02526916
entropy T*S EENTRO = 0.02229943
eigenvalues EBANDS = -2079.62269915
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1049.21082584 eV
energy without entropy = 1049.18852641 energy(sigma->0) = 1049.20339270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 4608
total energy-change (2. order) :-0.2511054E+02 (-0.1151064E+02)
number of electron 294.0000207 magnetization 43.6861985
augmentation part -4.8485358 magnetization 18.2132933
Broyden mixing:
rms(total) = 0.63494E+01 rms(broyden)= 0.63460E+01
rms(prec ) = 0.68012E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7456
2.4828 1.3115 1.0044 1.0044 0.4762 0.4762 0.4518 0.2980 0.2511 0.2511
0.1948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 13328.87268662
-Hartree energ DENC = -23472.43964428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 224.86466270
PAW double counting = 47635515.65363301-47634881.69361992
entropy T*S EENTRO = -0.00763764
eigenvalues EBANDS = -2254.18565730
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1024.10028111 eV
energy without entropy = 1024.10791875 energy(sigma->0) = 1024.10282699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 4410
total energy-change (2. order) : 0.2012383E+02 (-0.3767004E+01)
number of electron 294.0000230 magnetization 42.5896811
augmentation part -4.1187701 magnetization 21.1280724
Broyden mixing:
rms(total) = 0.55902E+01 rms(broyden)= 0.55887E+01
rms(prec ) = 0.58535E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7334
2.6522 1.3435 0.9591 0.9591 0.5279 0.5279 0.4216 0.4216 0.2901 0.2505
0.2505 0.1965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 13328.87268662
-Hartree energ DENC = -23475.15478805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 223.35327440
PAW double counting = 47731088.15345291-47730453.91549005
entropy T*S EENTRO = -0.01290074
eigenvalues EBANDS = -2230.10798075
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1044.22411224 eV
energy without entropy = 1044.23701298 energy(sigma->0) = 1044.22841249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 4518
total energy-change (2. order) : 0.3952428E+01 (-0.2759173E+01)
number of electron 294.0000103 magnetization 41.6441560
augmentation part -4.1240919 magnetization 21.4552991
Broyden mixing:
rms(total) = 0.60977E+01 rms(broyden)= 0.60954E+01
rms(prec ) = 0.63624E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7158
2.9022 1.5069 0.9098 0.9098 0.5492 0.5492 0.3854 0.3854 0.2783 0.2783
0.2290 0.2290 0.1925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 13328.87268662
-Hartree energ DENC = -23485.59877677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 222.97264371
PAW double counting = 47814043.74127646-47813409.55429289
entropy T*S EENTRO = 0.01902646
eigenvalues EBANDS = -2215.31188079
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1048.17654071 eV
energy without entropy = 1048.15751425 energy(sigma->0) = 1048.17019856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 4365
total energy-change (2. order) :-0.1845885E+01 (-0.4174961E+01)
number of electron 294.0000184 magnetization 40.8208522
augmentation part -4.5358616 magnetization 18.1732190
Broyden mixing:
rms(total) = 0.55056E+01 rms(broyden)= 0.55030E+01
rms(prec ) = 0.57854E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7009
3.0870 1.5559 0.8851 0.8851 0.6026 0.6026 0.4099 0.4099 0.3006 0.3006
0.2168 0.2168 0.1921 0.1470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 13328.87268662
-Hartree energ DENC = -23506.82134296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 222.30256281
PAW double counting = 47992151.53907101-47991517.42959692
entropy T*S EENTRO = 0.04471749
eigenvalues EBANDS = -2195.21329990
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1046.33065607 eV
energy without entropy = 1046.28593858 energy(sigma->0) = 1046.31575024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 4284
total energy-change (2. order) : 0.5027267E+01 (-0.6332727E+00)
number of electron 294.0000149 magnetization 40.4207231
augmentation part -4.2209070 magnetization 18.3506685
Broyden mixing:
rms(total) = 0.41728E+01 rms(broyden)= 0.41713E+01
rms(prec ) = 0.43178E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6683
3.1428 1.5799 0.8560 0.8560 0.6417 0.6417 0.4183 0.4183 0.2936 0.2936
0.2100 0.2100 0.1928 0.1670 0.1033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 13328.87268662
-Hartree energ DENC = -23523.33319845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 222.56666562
PAW double counting = 48161451.66637165-48160817.58653358
entropy T*S EENTRO = -0.01192634
eigenvalues EBANDS = -2173.85200023
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1051.35792320 eV
energy without entropy = 1051.36984954 energy(sigma->0) = 1051.36189864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 4221
total energy-change (2. order) : 0.2572986E+01 (-0.2335012E+00)
number of electron 294.0000165 magnetization 40.3333442
augmentation part -4.8796576 magnetization 16.8571477
Broyden mixing:
rms(total) = 0.34566E+01 rms(broyden)= 0.34552E+01
rms(prec ) = 0.35379E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6332
3.1227 1.5721 0.8622 0.8622 0.6371 0.6371 0.4042 0.4042 0.2941 0.2941
0.2064 0.2064 0.1942 0.1469 0.1438 0.1438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 13328.87268662
-Hartree energ DENC = -23528.07966161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 223.18331555
PAW double counting = 48234916.39651326-48234282.34022418
entropy T*S EENTRO = -0.07281281
eigenvalues EBANDS = -2167.06476559
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1053.93090915 eV
energy without entropy = 1054.00372196 energy(sigma->0) = 1053.95518009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3951
total energy-change (2. order) :-0.1849025E+00 (-0.2106779E+00)
number of electron 294.0000187 magnetization 40.3249267
augmentation part -4.6447014 magnetization 17.5448446
Broyden mixing:
rms(total) = 0.32866E+01 rms(broyden)= 0.32858E+01
rms(prec ) = 0.33616E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6193
3.1164 1.5728 0.8712 0.8712 0.6359 0.6359 0.2216 0.3842 0.3842 0.3001
0.3001 0.2536 0.2536 0.1925 0.2013 0.2013 0.1316
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 13328.87268662
-Hartree energ DENC = -23520.26652477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 222.91613438
PAW double counting = 48227769.56187906-48227135.37846369
entropy T*S EENTRO = 0.03243055
eigenvalues EBANDS = -2175.02799337
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1053.74600669 eV
energy without entropy = 1053.71357614 energy(sigma->0) = 1053.73519651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3951
total energy-change (2. order) : 0.1891618E+00 (-0.9827132E-02)
number of electron 294.0000187 magnetization 40.3269076
augmentation part -4.6560407 magnetization 17.5211467
Broyden mixing:
rms(total) = 0.32573E+01 rms(broyden)= 0.32573E+01
rms(prec ) = 0.33344E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5940
3.1176 1.5708 0.8713 0.8713 0.6368 0.6368 0.2724 0.3693 0.3693 0.2783
0.2783 0.2925 0.2925 0.2040 0.2040 0.1941 0.1377 0.0952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 13328.87268662
-Hartree energ DENC = -23520.56313069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 223.05909034
PAW double counting = 48227800.60574066-48227166.42245496
entropy T*S EENTRO = 0.03777652
eigenvalues EBANDS = -2174.69039791
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1053.93516849 eV
energy without entropy = 1053.89739197 energy(sigma->0) = 1053.92257631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 4779
total energy-change (2. order) : 0.6825504E-01 (-0.8900676E-03)
number of electron 294.0000187 magnetization 40.3219119
augmentation part -4.6461103 magnetization 17.4873787
Broyden mixing:
rms(total) = 0.32484E+01 rms(broyden)= 0.32484E+01
rms(prec ) = 0.33243E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5896
3.1157 1.5698 0.8718 0.8718 0.6404 0.6404 0.2997 0.2997 0.3702 0.3702
0.3231 0.3231 0.2882 0.2882 0.2173 0.2173 0.2013 0.1699 0.1253
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 13328.87268662
-Hartree energ DENC = -23520.77768059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 223.11591598
PAW double counting = 48226409.25751952-48225775.07958960
entropy T*S EENTRO = 0.03622924
eigenvalues EBANDS = -2174.45751556
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1054.00342352 eV
energy without entropy = 1053.96719428 energy(sigma->0) = 1053.99134711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 4491
total energy-change (2. order) :-0.1972291E+00 (-0.1394927E-01)
number of electron 294.0000183 magnetization 40.3215823
augmentation part -4.7286013 magnetization 17.3018397
Broyden mixing:
rms(total) = 0.33544E+01 rms(broyden)= 0.33542E+01
rms(prec ) = 0.34386E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5616
3.1169 1.5695 0.8714 0.8714 0.6404 0.6404 0.2748 0.2748 0.3743 0.3743
0.3220 0.3220 0.2942 0.2813 0.2182 0.2182 0.2035 0.1721 0.1257 0.0654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 13328.87268662
-Hartree energ DENC = -23524.61094907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 223.29099839
PAW double counting = 48214309.46765177-48213675.33074271
entropy T*S EENTRO = 0.02992151
eigenvalues EBANDS = -2170.94923002
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1053.80619441 eV
energy without entropy = 1053.77627289 energy(sigma->0) = 1053.79622057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 3870
total energy-change (2. order) : 0.1702727E-01 (-0.7006012E-02)
number of electron 294.0000183 magnetization 40.4348636
augmentation part -4.6986701 magnetization 17.5036661
Broyden mixing:
rms(total) = 0.33488E+01 rms(broyden)= 0.33486E+01
rms(prec ) = 0.34254E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5844
3.0909 1.5723 0.8803 0.8803 0.6418 0.6418 0.4747 0.4256 0.4256 0.3955
0.3955 0.3637 0.3637 0.3158 0.2206 0.2206 0.2539 0.2016 0.2016 0.1801
0.1271
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 13328.87268662
-Hartree energ DENC = -23523.51469466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 223.29180586
PAW double counting = 48212892.04256476-48212257.90087627
entropy T*S EENTRO = 0.04526450
eigenvalues EBANDS = -2172.04938707
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1053.82322167 eV
energy without entropy = 1053.77795717 energy(sigma->0) = 1053.80813350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 4311
total energy-change (2. order) :-0.6136349E+00 (-0.2028212E+00)
number of electron 294.0000178 magnetization 40.4592186
augmentation part -4.3517884 magnetization 17.3928743
Broyden mixing:
rms(total) = 0.35177E+01 rms(broyden)= 0.35170E+01
rms(prec ) = 0.35961E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5726
3.0892 1.5694 0.8850 0.8850 0.6445 0.6445 0.5313 0.4671 0.4671 0.3881
0.3881 0.3453 0.3453 0.3012 0.3012 0.2249 0.2249 0.2033 0.2033 0.1952
0.1661 0.1267
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 13328.87268662
-Hartree energ DENC = -23520.95473617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 223.06556706
PAW double counting = 48165666.74308392-48165032.66835640
entropy T*S EENTRO = 0.03604530
eigenvalues EBANDS = -2174.92056143
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1053.20958679 eV
energy without entropy = 1053.17354150 energy(sigma->0) = 1053.19757170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 3852
total energy-change (2. order) :-0.6456670E-01 (-0.2300355E-01)
number of electron 294.0000176 magnetization 40.4340196
augmentation part -4.3131349 magnetization 17.2489669
Broyden mixing:
rms(total) = 0.36340E+01 rms(broyden)= 0.36339E+01
rms(prec ) = 0.37134E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5547
3.0886 1.5699 0.8845 0.8845 0.5561 0.6443 0.6443 0.4798 0.4798 0.3844
0.3844 0.3408 0.3408 0.2916 0.2916 0.2145 0.2145 0.1842 0.1889 0.1889
0.1873 0.1873 0.1272
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 13328.87268662
-Hartree energ DENC = -23522.71340872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 223.18807878
PAW double counting = 48157353.35713466-48156719.31203369
entropy T*S EENTRO = 0.04442679
eigenvalues EBANDS = -2173.32772226
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1053.14502009 eV
energy without entropy = 1053.10059330 energy(sigma->0) = 1053.13021116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 3861
total energy-change (2. order) : 0.8251516E-01 (-0.1652909E-01)
number of electron 294.0000179 magnetization 40.4673799
augmentation part -4.3165690 magnetization 17.3886316
Broyden mixing:
rms(total) = 0.35680E+01 rms(broyden)= 0.35679E+01
rms(prec ) = 0.36488E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5625
3.0876 1.5701 0.6087 0.8843 0.8843 0.5060 0.5060 0.6436 0.6436 0.3215
0.3215 0.3965 0.3965 0.3577 0.3577 0.3152 0.3152 0.2243 0.2243 0.2135
0.2135 0.2079 0.1746 0.1269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 13328.87268662
-Hartree energ DENC = -23519.95224037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 223.09228472
PAW double counting = 48167171.48447882-48166537.38666927
entropy T*S EENTRO = 0.04921272
eigenvalues EBANDS = -2175.96807589
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1053.22753525 eV
energy without entropy = 1053.17832253 energy(sigma->0) = 1053.21113101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 3987
total energy-change (2. order) : 0.2205133E+00 (-0.2088266E-01)
number of electron 294.0000176 magnetization 40.4689987
augmentation part -4.3047864 magnetization 17.3722201
Broyden mixing:
rms(total) = 0.35924E+01 rms(broyden)= 0.35923E+01
rms(prec ) = 0.36779E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5744
3.0882 1.5684 0.6680 0.8870 0.8870 0.5649 0.5649 0.6451 0.6451 0.4675
0.4675 0.4091 0.4091 0.3737 0.3737 0.3137 0.3137 0.3051 0.2242 0.2242
0.2222 0.2175 0.2175 0.1759 0.1269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 13328.87268662
-Hartree energ DENC = -23519.07468018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 223.39071265
PAW double counting = 48157831.93082753-48157197.86363072
entropy T*S EENTRO = 0.07818266
eigenvalues EBANDS = -2176.92190795
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1053.44804853 eV
energy without entropy = 1053.36986587 energy(sigma->0) = 1053.42198764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 4050
total energy-change (2. order) :-0.4100069E-01 (-0.2091592E-02)
number of electron 294.0000176 magnetization 40.4566914
augmentation part -4.2993623 magnetization 17.3627687
Broyden mixing:
rms(total) = 0.35902E+01 rms(broyden)= 0.35901E+01
rms(prec ) = 0.36763E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5858
3.0937 1.5643 0.7522 0.6496 0.6496 0.8937 0.8937 0.5503 0.5503 0.6454
0.6454 0.4161 0.4161 0.3846 0.3846 0.3578 0.3578 0.3152 0.3152 0.2237
0.2237 0.2154 0.2154 0.2150 0.1756 0.1269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 13328.87268662
-Hartree energ DENC = -23518.90670571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 223.37117691
PAW double counting = 48158025.53300860-48157391.46539511
entropy T*S EENTRO = 0.07881069
eigenvalues EBANDS = -2177.11239207
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1053.40704783 eV
energy without entropy = 1053.32823715 energy(sigma->0) = 1053.38077760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 3906
total energy-change (2. order) : 0.1694037E-01 (-0.1537429E-02)
number of electron 294.0000176 magnetization 40.3692827
augmentation part -4.2968000 magnetization 17.3151860
Broyden mixing:
rms(total) = 0.35801E+01 rms(broyden)= 0.35801E+01
rms(prec ) = 0.36664E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6146
3.0928 1.5598 0.8669 0.7905 0.7905 0.8831 0.8831 0.6756 0.6756 0.6323
0.6323 0.5448 0.5448 0.4193 0.4193 0.3959 0.3959 0.3344 0.3344 0.3241
0.2239 0.2239 0.2161 0.2161 0.2166 0.1756 0.1269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 13328.87268662
-Hartree energ DENC = -23518.05342368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 223.38082871
PAW double counting = 48164490.89554863-48163856.81805653
entropy T*S EENTRO = 0.07893366
eigenvalues EBANDS = -2177.96838710
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1053.42398820 eV
energy without entropy = 1053.34505455 energy(sigma->0) = 1053.39767699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 3915
total energy-change (2. order) : 0.4839539E-01 (-0.5761847E-01)
number of electron 294.0000176 magnetization 40.1064848
augmentation part -4.2958480 magnetization 17.1875708
Broyden mixing:
rms(total) = 0.35624E+01 rms(broyden)= 0.35621E+01
rms(prec ) = 0.36361E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6325
3.0815 1.5818 0.9175 0.8721 0.8721 0.7698 0.7698 0.8877 0.8877 0.6383
0.6383 0.6262 0.6262 0.4428 0.4428 0.4282 0.4282 0.3689 0.3689 0.3307
0.3307 0.2239 0.2239 0.2160 0.2160 0.2165 0.1756 0.1269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 13328.87268662
-Hartree energ DENC = -23522.85365878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 223.83297936
PAW double counting = 48157247.24148119-48156613.17145971
entropy T*S EENTRO = 0.05140310
eigenvalues EBANDS = -2173.53690610
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1053.47238359 eV
energy without entropy = 1053.42098049 energy(sigma->0) = 1053.45524922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 4032
total energy-change (2. order) :-0.1110838E+00 (-0.2224456E+00)
number of electron 294.0000166 magnetization 40.0224617
augmentation part -4.2138034 magnetization 18.5044771
Broyden mixing:
rms(total) = 0.36021E+01 rms(broyden)= 0.36004E+01
rms(prec ) = 0.36500E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6228
3.0903 1.5916 0.9241 0.9168 0.9168 0.7372 0.7372 0.8743 0.8743 0.6430
0.6430 0.5928 0.5928 0.4652 0.4652 0.4101 0.4101 0.3685 0.3685 0.3607
0.3402 0.3402 0.2239 0.2239 0.2160 0.2160 0.2165 0.1756 0.1269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 13328.87268662
-Hartree energ DENC = -23530.56421346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 224.84893529
PAW double counting = 48123796.10457465-48123162.03921737
entropy T*S EENTRO = 0.05727780
eigenvalues EBANDS = -2166.95460165
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1053.36129980 eV
energy without entropy = 1053.30402200 energy(sigma->0) = 1053.34220720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 4122
total energy-change (2. order) :-0.6877628E-01 (-0.5992251E-01)
number of electron 294.0000168 magnetization 40.0069473
augmentation part -4.3625119 magnetization 18.1750733
Broyden mixing:
rms(total) = 0.36841E+01 rms(broyden)= 0.36840E+01
rms(prec ) = 0.37248E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6041
3.0878 1.5930 0.9257 0.9256 0.9256 0.7343 0.7343 0.8739 0.8739 0.6449
0.6449 0.5873 0.5873 0.4653 0.4653 0.4080 0.4080 0.3673 0.3673 0.3480
0.3480 0.3390 0.2239 0.2239 0.2160 0.2160 0.2165 0.1756 0.1269 0.0690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 13328.87268662
-Hartree energ DENC = -23539.06695528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 225.26443550
PAW double counting = 48107811.38373649-48107177.41091785
entropy T*S EENTRO = 0.05005158
eigenvalues EBANDS = -2158.83637145
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1053.29252352 eV
energy without entropy = 1053.24247194 energy(sigma->0) = 1053.27583966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 4239
total energy-change (2. order) : 0.4802969E-01 (-0.7582462E-02)
number of electron 294.0000170 magnetization 39.8115029
augmentation part -4.3977099 magnetization 17.8276095
Broyden mixing:
rms(total) = 0.37479E+01 rms(broyden)= 0.37479E+01
rms(prec ) = 0.37881E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6265
3.0820 1.5917 0.9445 1.0412 1.0412 0.7220 0.7220 0.8812 0.8812 0.6441
0.6441 0.6078 0.6078 0.4968 0.4968 0.4616 0.4616 0.4357 0.4357 0.4093
0.3789 0.3789 0.3282 0.3282 0.2239 0.2239 0.2160 0.2160 0.2165 0.1756
0.1269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 13328.87268662
-Hartree energ DENC = -23539.62216167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 225.40822230
PAW double counting = 48098032.94574544-48097398.99079990
entropy T*S EENTRO = 0.03782031
eigenvalues EBANDS = -2158.34681781
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1053.34055321 eV
energy without entropy = 1053.30273290 energy(sigma->0) = 1053.32794644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 3924
total energy-change (2. order) : 0.1636963E+01 (-0.1697952E+00)
number of electron 294.0000169 magnetization 39.0137084
augmentation part -4.4472079 magnetization 17.1091660
Broyden mixing:
rms(total) = 0.39322E+01 rms(broyden)= 0.39321E+01
rms(prec ) = 0.39655E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6510
3.0446 1.5382 0.9555 1.1368 1.1368 1.0172 0.7337 0.7337 0.7694 0.7694
0.8487 0.6651 0.6651 0.6374 0.6374 0.4950 0.4950 0.4304 0.4304 0.4345
0.4345 0.3877 0.3877 0.3242 0.3242 0.2239 0.2239 0.2160 0.2160 0.2165
0.1756 0.1269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 13328.87268662
-Hartree energ DENC = -23546.13191965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 227.02028984
PAW double counting = 48075388.72839453-48074754.85709536
entropy T*S EENTRO = 0.04447999
eigenvalues EBANDS = -2151.73517744
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1054.97751644 eV
energy without entropy = 1054.93303645 energy(sigma->0) = 1054.96268978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 4221
total energy-change (2. order) : 0.2379826E+02 (-0.4709268E+01)
number of electron 294.0000163 magnetization 38.6736532
augmentation part -4.5487984 magnetization 19.7895334
Broyden mixing:
rms(total) = 0.46055E+01 rms(broyden)= 0.46028E+01
rms(prec ) = 0.46531E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6423
3.0804 1.5981 0.9561 1.1142 1.1142 0.7373 0.7373 0.8290 0.8290 1.0519
0.6626 0.6626 0.7553 0.6430 0.6430 0.4881 0.4881 0.4869 0.4251 0.4251
0.3931 0.3931 0.3333 0.3333 0.3085 0.3085 0.2239 0.2239 0.2160 0.2160
0.2165 0.1756 0.1269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 13328.87268662
-Hartree energ DENC = -23555.57440961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 240.79142574
PAW double counting = 48050729.27115582-48050095.32388771
entropy T*S EENTRO = 0.03186301
eigenvalues EBANDS = -2132.32891553
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1078.77577625 eV
energy without entropy = 1078.74391324 energy(sigma->0) = 1078.76515525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 4203
total energy-change (2. order) : 0.2929479E+01 (-0.5329305E+00)
number of electron 294.0000171 magnetization 38.3782159
augmentation part -4.9550364 magnetization 18.8091318
Broyden mixing:
rms(total) = 0.46959E+01 rms(broyden)= 0.46947E+01
rms(prec ) = 0.47904E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6303
3.0647 1.5979 0.9558 1.0824 1.0824 1.0772 0.8622 0.8622 0.7396 0.7396
0.6525 0.6525 0.7486 0.6657 0.6657 0.4840 0.4840 0.4248 0.4248 0.4690
0.3800 0.3800 0.3712 0.3216 0.3216 0.2239 0.2239 0.2160 0.2160 0.2165
0.1756 0.1269 0.2612 0.2612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 13328.87268662
-Hartree energ DENC = -23564.79110062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 243.13881261
PAW double counting = 48044838.83380988-48044204.90205978
entropy T*S EENTRO = 0.02357801
eigenvalues EBANDS = -2122.50632908
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1081.70525556 eV
energy without entropy = 1081.68167755 energy(sigma->0) = 1081.69739622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 4311
total energy-change (2. order) :-0.1145302E+01 (-0.8960291E+00)
number of electron 294.0000150 magnetization 37.9338671
augmentation part -4.5548218 magnetization 18.5783576
Broyden mixing:
rms(total) = 0.43650E+01 rms(broyden)= 0.43642E+01
rms(prec ) = 0.44210E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6319
3.0057 1.6302 0.9565 1.1481 1.1481 0.8931 0.8931 1.0396 0.7466 0.7466
0.7977 0.6276 0.6276 0.6588 0.6588 0.4918 0.4918 0.5019 0.3961 0.3961
0.4230 0.4230 0.3835 0.3835 0.3710 0.3287 0.3287 0.2239 0.2239 0.2160
0.2160 0.1269 0.1756 0.2164 0.2195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 13328.87268662
-Hartree energ DENC = -23553.54453600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 241.79664558
PAW double counting = 48059882.00229400-48059248.01886481
entropy T*S EENTRO = -0.00250411
eigenvalues EBANDS = -2133.58162552
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1080.55995367 eV
energy without entropy = 1080.56245778 energy(sigma->0) = 1080.56078837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 3969
total energy-change (2. order) : 0.1032436E+02 (-0.3164882E+00)
number of electron 294.0000170 magnetization 37.7842271
augmentation part -4.9348032 magnetization 15.3364422
Broyden mixing:
rms(total) = 0.42763E+01 rms(broyden)= 0.42754E+01
rms(prec ) = 0.43142E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6245
2.9563 1.6686 1.1907 1.1907 0.9568 0.9164 0.9164 0.7474 0.7474 0.9229
0.9229 0.6433 0.6433 0.6439 0.6439 0.4931 0.4931 0.4200 0.4200 0.4206
0.4206 0.4114 0.4114 0.3954 0.3954 0.3210 0.3210 0.2239 0.2239 0.1269
0.2160 0.2160 0.1756 0.2166 0.2254 0.2254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 13328.87268662
-Hartree energ DENC = -23562.09164600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 248.80360813
PAW double counting = 47998181.49838141-47997547.48253562
entropy T*S EENTRO = -0.01116399
eigenvalues EBANDS = -2121.74087291
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1090.88431556 eV
energy without entropy = 1090.89547955 energy(sigma->0) = 1090.88803689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 3987
total energy-change (2. order) : 0.1622754E+01 (-0.1094049E+00)
number of electron 294.0000168 magnetization 37.6642908
augmentation part -4.7148117 magnetization 16.8330072
Broyden mixing:
rms(total) = 0.42018E+01 rms(broyden)= 0.42015E+01
rms(prec ) = 0.42306E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6150
2.9634 1.6718 1.2138 1.2138 0.9568 0.9231 0.9231 0.7473 0.7473 0.9189
0.9189 0.6404 0.6404 0.6462 0.6462 0.4895 0.4895 0.4262 0.4262 0.4194
0.4194 0.4068 0.4068 0.3922 0.3922 0.3258 0.3258 0.2239 0.2239 0.2262
0.2262 0.1269 0.2160 0.2160 0.1756 0.2165 0.2109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 13328.87268662
-Hartree energ DENC = -23554.74880055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 249.24695109
PAW double counting = 47963990.24699170-47963356.15335084
entropy T*S EENTRO = -0.01670695
eigenvalues EBANDS = -2127.97655970
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1092.50706929 eV
energy without entropy = 1092.52377624 energy(sigma->0) = 1092.51263827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------