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 20:59:41
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 0.001 0.835 0.323- 46 1.15
2 0.427 0.777 0.070- 67 1.68 30 1.81 21 2.25
3 0.087 0.035 0.519- 61 1.56
4 0.986 0.647 0.805-
5 0.003 0.239 0.434- 54 2.15 25 2.29 6 2.29 16 2.33
6 0.253 0.239 0.319- 54 1.86 24 2.29 5 2.29 8 2.33 20 2.47
7 0.003 0.312 0.064- 8 2.34 27 2.34 18 2.37
8 0.253 0.312 0.188- 6 2.33 7 2.34 26 2.34 10 2.37
9 0.003 0.389 0.438- 10 2.34 29 2.34 16 2.37
10 0.253 0.389 0.314- 71 0.58 28 2.34 9 2.34 8 2.37 11 2.47
11 0.471 0.435 0.442- 28 1.21 23 2.21 10 2.47
12 0.890 0.963 0.047- 55 1.87
13 0.434 0.571 0.555- 68 1.49
14 0.715 0.360 0.600- 36 1.58 38 2.45 28 2.50 16 2.55
15 0.253 0.239 0.819- 50 1.39 34 2.29 17 2.33 31 2.53
16 0.003 0.312 0.564- 5 2.33 17 2.34 36 2.34 9 2.37 14 2.55
17 0.253 0.312 0.688- 50 1.82 15 2.33 16 2.34 19 2.37 20 2.55
18 0.003 0.389 0.938- 19 2.34 38 2.34 7 2.37
19 0.253 0.389 0.814- 18 2.34 37 2.34 17 2.37
20 0.354 0.308 0.464- 24 2.11 28 2.36 6 2.47 39 2.49 17 2.55
21 0.667 0.821 0.133- 74 0.89 30 2.05 2 2.25
22 0.513 0.721 0.391-
23 0.435 0.510 0.340- 60 1.59 11 2.21
24 0.503 0.239 0.434- 39 1.00 52 1.26 20 2.11 6 2.29 25 2.29
25 0.753 0.239 0.319- 39 1.42 24 2.29 5 2.29 27 2.33 40 2.61
26 0.503 0.312 0.064- 34 2.33 27 2.34 8 2.34 37 2.37
27 0.753 0.312 0.188- 25 2.33 7 2.34 26 2.34 29 2.37
28 0.503 0.389 0.438- 11 1.21 75 1.28 29 2.34 10 2.34 20 2.36 14 2.50
29 0.753 0.389 0.314- 9 2.34 28 2.34 27 2.37
30 0.527 0.826 0.973- 67 1.66 2 1.81 21 2.05
31 0.169 0.215 0.037- 56 2.15 15 2.53
32 0.339 0.630 0.899-
33 0.466 0.132 0.521- 64 1.45 63 1.60 52 1.80 40 2.42
34 0.503 0.239 0.934- 15 2.29 35 2.29 26 2.33
35 0.753 0.239 0.819- 56 2.23 34 2.29 36 2.33
36 0.753 0.312 0.688- 14 1.58 35 2.33 16 2.34 38 2.37
37 0.503 0.389 0.938- 47 0.71 38 2.34 19 2.34 26 2.37
38 0.753 0.389 0.814- 47 1.66 37 2.34 18 2.34 36 2.37 14 2.45
39 0.597 0.254 0.379- 24 1.00 25 1.42 52 1.82 20 2.49
40 0.653 0.141 0.342- 44 1.82 52 1.98 51 2.16 33 2.42 25 2.61
41 0.161 0.057 0.188-
42 0.296 0.923 0.261-
43 0.119 0.581 0.143-
44 0.761 0.078 0.357- 40 1.82
45 0.404 0.629 0.296- 53 1.62
46 0.970 0.796 0.274- 1 1.15
47 0.586 0.394 0.911- 37 0.71 38 1.66
48 0.080 0.980 0.212-
49 0.396 0.462 0.697-
50 0.358 0.249 0.716- 15 1.39 17 1.82
51 0.931 0.131 0.367- 40 2.16
52 0.550 0.193 0.459- 24 1.26 33 1.80 39 1.82 40 1.98
53 0.540 0.586 0.242- 45 1.62
54 0.100 0.183 0.302- 6 1.86 5 2.15
55 0.964 0.031 0.092- 12 1.87
56 0.900 0.210 0.983- 31 2.15 35 2.23
57 0.840 0.056 0.919-
58 0.941 0.753 0.463-
59 0.036 0.448 0.165-
60 0.309 0.476 0.256- 23 1.59
61 0.091 0.979 0.460- 3 1.56
62 0.841 0.680 0.527-
63 0.576 0.098 0.618- 33 1.60
64 0.366 0.084 0.539- 33 1.45
65 0.169 0.558 0.848-
66 0.789 0.704 0.332-
67 0.469 0.768 0.920- 30 1.66 2 1.68
68 0.533 0.555 0.444- 13 1.49
69 0.762 0.721 0.147-
70 0.572 0.230 0.094-
71 0.204 0.397 0.278- 10 0.58
72 0.526 0.882 0.667-
73 0.173 0.181 0.583-
74 0.763 0.814 0.178- 21 0.89
75 0.566 0.343 0.419- 28 1.28
-----------------------------------------------------------------------------
| |
| 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)
0.001004630 0.835184510 0.322559430
0.426954350 0.777009860 0.070180510
0.086737540 0.035114290 0.519290170
0.986418670 0.647497750 0.805393230
0.003405140 0.239093380 0.433609430
0.253405140 0.239093380 0.318624030
0.003405140 0.312010740 0.064226570
0.253405140 0.312010740 0.188006890
0.003405140 0.388514870 0.437839020
0.253405140 0.388514870 0.314394440
0.471288090 0.435200280 0.441627830
0.889625190 0.962756500 0.046642380
0.434431500 0.570980600 0.555494950
0.715375270 0.360388270 0.599791450
0.253405140 0.239093380 0.818624030
0.003405140 0.312010740 0.564226570
0.253405140 0.312010740 0.688006890
0.003405140 0.388514870 0.937839020
0.253405140 0.388514870 0.814394440
0.353984800 0.307804220 0.464065450
0.667284050 0.820508410 0.133430570
0.513411730 0.720591580 0.390776880
0.435423140 0.510020720 0.340078160
0.503405140 0.239093380 0.433609430
0.753405140 0.239093380 0.318624030
0.503405140 0.312010740 0.064226570
0.753405140 0.312010740 0.188006890
0.503405140 0.388514870 0.437839020
0.753405140 0.388514870 0.314394440
0.527496020 0.826365350 0.972826240
0.169013770 0.214750350 0.037203320
0.339173370 0.630360310 0.898882260
0.466086510 0.131772810 0.520908060
0.503405140 0.239093380 0.933609430
0.753405140 0.239093380 0.818624030
0.753405140 0.312010740 0.688006890
0.503405140 0.388514870 0.937839020
0.753405140 0.388514870 0.814394440
0.597054130 0.253933570 0.379017970
0.652942510 0.141124520 0.342081770
0.160872120 0.057015060 0.188494480
0.296022860 0.923139830 0.261236440
0.119256420 0.580598380 0.142956270
0.761420000 0.077580110 0.357168130
0.403667070 0.628693100 0.295586260
0.970245990 0.795708180 0.274430000
0.586161120 0.394340780 0.911091620
0.079659680 0.980252320 0.211501180
0.396249750 0.461948830 0.696527090
0.357997370 0.248623380 0.716196490
0.930813860 0.131271820 0.367005110
0.549849410 0.192592960 0.459044990
0.540153780 0.585745430 0.241620600
0.099745420 0.182768110 0.301548810
0.963824180 0.030559170 0.092095160
0.900028180 0.209730540 0.982556440
0.839660780 0.056291780 0.919340310
0.941417260 0.753185640 0.463439410
0.035850930 0.447721630 0.165010680
0.308666740 0.475974810 0.256197260
0.091223710 0.978960400 0.460111730
0.840540930 0.680151890 0.527280470
0.575808110 0.097912680 0.617766540
0.365972860 0.084042120 0.539444410
0.168991750 0.558291880 0.848223260
0.789057760 0.703774610 0.332340650
0.469103050 0.767572010 0.919560820
0.533019580 0.555009540 0.443580100
0.761731120 0.720940410 0.147117450
0.571727720 0.230194680 0.093522310
0.204307050 0.396520450 0.277807420
0.525819330 0.882219980 0.667450250
0.173053570 0.180848370 0.583414280
0.762586320 0.814470680 0.178471390
0.566192990 0.342568720 0.419281390
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)
0.00100463 0.83518451 0.32255943
0.42695435 0.77700986 0.07018051
0.08673754 0.03511429 0.51929017
0.98641867 0.64749775 0.80539323
0.00340514 0.23909338 0.43360943
0.25340514 0.23909338 0.31862403
0.00340514 0.31201074 0.06422657
0.25340514 0.31201074 0.18800689
0.00340514 0.38851487 0.43783902
0.25340514 0.38851487 0.31439444
0.47128809 0.43520028 0.44162783
0.88962519 0.96275650 0.04664238
0.43443150 0.57098060 0.55549495
0.71537527 0.36038827 0.59979145
0.25340514 0.23909338 0.81862403
0.00340514 0.31201074 0.56422657
0.25340514 0.31201074 0.68800689
0.00340514 0.38851487 0.93783902
0.25340514 0.38851487 0.81439444
0.35398480 0.30780422 0.46406545
0.66728405 0.82050841 0.13343057
0.51341173 0.72059158 0.39077688
0.43542314 0.51002072 0.34007816
0.50340514 0.23909338 0.43360943
0.75340514 0.23909338 0.31862403
0.50340514 0.31201074 0.06422657
0.75340514 0.31201074 0.18800689
0.50340514 0.38851487 0.43783902
0.75340514 0.38851487 0.31439444
0.52749602 0.82636535 0.97282624
0.16901377 0.21475035 0.03720332
0.33917337 0.63036031 0.89888226
0.46608651 0.13177281 0.52090806
0.50340514 0.23909338 0.93360943
0.75340514 0.23909338 0.81862403
0.75340514 0.31201074 0.68800689
0.50340514 0.38851487 0.93783902
0.75340514 0.38851487 0.81439444
0.59705413 0.25393357 0.37901797
0.65294251 0.14112452 0.34208177
0.16087212 0.05701506 0.18849448
0.29602286 0.92313983 0.26123644
0.11925642 0.58059838 0.14295627
0.76142000 0.07758011 0.35716813
0.40366707 0.62869310 0.29558626
0.97024599 0.79570818 0.27443000
0.58616112 0.39434078 0.91109162
0.07965968 0.98025232 0.21150118
0.39624975 0.46194883 0.69652709
0.35799737 0.24862338 0.71619649
0.93081386 0.13127182 0.36700511
0.54984941 0.19259296 0.45904499
0.54015378 0.58574543 0.24162060
0.09974542 0.18276811 0.30154881
0.96382418 0.03055917 0.09209516
0.90002818 0.20973054 0.98255644
0.83966078 0.05629178 0.91934031
0.94141726 0.75318564 0.46343941
0.03585093 0.44772163 0.16501068
0.30866674 0.47597481 0.25619726
0.09122371 0.97896040 0.46011173
0.84054093 0.68015189 0.52728047
0.57580811 0.09791268 0.61776654
0.36597286 0.08404212 0.53944441
0.16899175 0.55829188 0.84822326
0.78905776 0.70377461 0.33234065
0.46910305 0.76757201 0.91956082
0.53301958 0.55500954 0.44358010
0.76173112 0.72094041 0.14711745
0.57172772 0.23019468 0.09352231
0.20430705 0.39652045 0.27780742
0.52581933 0.88221998 0.66745025
0.17305357 0.18084837 0.58341428
0.76258632 0.81447068 0.17847139
0.56619299 0.34256872 0.41928139
position of ions in cartesian coordinates (Angst):
0.00769858 21.15204994 3.49566041
3.27179388 19.67870712 0.76056443
0.66467844 0.88931153 5.62768259
7.55902491 16.39865752 8.72825584
0.02609393 6.05532676 4.69913813
1.94186893 6.05532676 3.45301146
0.02609393 7.90204640 0.69604004
1.94186893 7.90204640 2.03747955
0.02609393 9.83960530 4.74497530
1.94186893 9.83960530 3.40717429
3.61152776 11.02196933 4.78603562
6.81728679 24.38296367 0.50547560
3.32909203 14.46076887 6.02004320
5.48199223 9.12726540 6.50009589
1.94186893 6.05532676 8.87164146
0.02609393 7.90204640 6.11467004
1.94186893 7.90204640 7.45610955
0.02609393 9.83960530 10.16360530
1.94186893 9.83960530 8.82580429
2.71262092 7.79551124 5.02919794
5.11346440 20.78036009 1.44602178
3.93432543 18.24984647 4.23495065
3.33669106 12.91688676 3.68551544
3.85764393 6.05532676 4.69913813
5.77341893 6.05532676 3.45301146
3.85764393 7.90204640 0.69604004
5.77341893 7.90204640 2.03747955
3.85764393 9.83960530 4.74497530
5.77341893 9.83960530 3.40717429
4.04225475 20.92869413 10.54277090
1.29516942 5.43881031 0.40318205
2.59911945 15.96463128 9.74142076
3.57166753 3.33730454 5.64521608
3.85764393 6.05532676 10.11776813
5.77341893 6.05532676 8.87164146
5.77341893 7.90204640 7.45610955
3.85764393 9.83960530 10.16360530
5.77341893 9.83960530 8.82580429
4.57528550 6.43117238 4.10751629
5.00356375 3.57414782 3.70722908
1.23277914 1.44397481 2.04276369
2.26845278 23.37962396 2.83108722
0.91387387 14.70435069 1.54925427
5.83483760 1.96480938 3.87072389
3.09334112 15.92240719 3.20334515
7.43509205 20.15226451 2.97406926
4.49181128 9.98715346 9.87373677
0.61044009 24.82606631 2.29209328
3.03650146 11.69940846 7.54844517
2.74336965 6.29668545 7.76160757
7.13291969 3.32461637 3.97732980
4.21355101 4.87764782 4.97478991
4.13925243 14.83470591 2.61850526
0.76435913 4.62882171 3.26796286
7.38588107 0.77394765 0.99805919
6.89700595 5.31167760 10.64821960
6.43440452 1.42565688 9.96312997
7.21417461 19.07533016 5.02241338
0.27472926 11.33908755 1.78826364
2.36534410 12.05463323 2.77647632
0.69905641 24.79334688 4.98635045
6.44114920 17.22566280 5.71427555
4.41247513 2.47975612 6.69489661
2.80448662 2.12846754 5.84609933
1.29500068 14.13941181 9.19241601
6.04662852 17.82393653 3.60166203
3.59478358 19.43968224 9.96551969
4.08458234 14.05628261 4.80719287
5.83722175 18.25868101 1.59435006
4.38120669 5.82995650 1.01352559
1.56562535 10.04235622 3.01067124
4.02940611 22.34327966 7.23333190
1.32612681 4.58020199 6.32261224
5.84377523 20.62744734 1.93414086
4.33879350 8.67596392 4.54386144
--------------------------------------------------------------------------------------------------------
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 530057. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7050. 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 1393
Maximum index for augmentation-charges 1513 (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 : 3600
total energy-change (2. order) : 0.1921068E+04 (-0.9766568E+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 = 6604.70945831
-Hartree energ DENC = -17562.46144213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 157.01132508
PAW double counting = 10046.92708312 -9370.43527668
entropy T*S EENTRO = 0.00949217
eigenvalues EBANDS = -517.72814368
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1921.06835410 eV
energy without entropy = 1921.05886193 energy(sigma->0) = 1921.06519004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 4770
total energy-change (2. order) :-0.1698991E+04 (-0.1588475E+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 = 6604.70945831
-Hartree energ DENC = -17562.46144213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 157.01132508
PAW double counting = 10046.92708312 -9370.43527668
entropy T*S EENTRO = -0.01020995
eigenvalues EBANDS = -2216.69957633
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 222.07721933 eV
energy without entropy = 222.08742928 energy(sigma->0) = 222.08062265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 4590
total energy-change (2. order) :-0.2818853E+03 (-0.2682361E+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 = 6604.70945831
-Hartree energ DENC = -17562.46144213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 157.01132508
PAW double counting = 10046.92708312 -9370.43527668
entropy T*S EENTRO = 0.00910507
eigenvalues EBANDS = -2498.60423733
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.80812665 eV
energy without entropy = -59.81723172 energy(sigma->0) = -59.81116168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 4806
total energy-change (2. order) :-0.1213471E+02 (-0.1195022E+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 = 6604.70945831
-Hartree energ DENC = -17562.46144213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 157.01132508
PAW double counting = 10046.92708312 -9370.43527668
entropy T*S EENTRO = 0.02761556
eigenvalues EBANDS = -2510.75746180
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -71.94284063 eV
energy without entropy = -71.97045619 energy(sigma->0) = -71.95204582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 5031
total energy-change (2. order) :-0.4325886E+00 (-0.4317656E+00)
number of electron 293.9999690 magnetization 69.8869707
augmentation part -2.2681481 magnetization 50.8120622
Broyden mixing:
rms(total) = 0.99055E+02 rms(broyden)= 0.99054E+02
rms(prec ) = 0.99085E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 6604.70945831
-Hartree energ DENC = -17562.46144213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 157.01132508
PAW double counting = 10046.92708312 -9370.43527668
entropy T*S EENTRO = 0.02589872
eigenvalues EBANDS = -2511.18833358
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -72.37542925 eV
energy without entropy = -72.40132797 energy(sigma->0) = -72.38406216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 4320
total energy-change (2. order) : 0.7970680E+02 (-0.4391349E+02)
number of electron 293.9999834 magnetization 63.1097052
augmentation part -10.6897394 magnetization 38.6570981
Broyden mixing:
rms(total) = 0.41559E+02 rms(broyden)= 0.41559E+02
rms(prec ) = 0.41882E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6316
1.6316
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 6604.70945831
-Hartree energ DENC = -18240.22629967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 247.95785139
PAW double counting = 788881.84016269 -788217.49630478
entropy T*S EENTRO = 0.00890205
eigenvalues EBANDS = -1832.49825768
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7.33137022 eV
energy without entropy = 7.32246817 energy(sigma->0) = 7.32840287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 6237
total energy-change (2. order) :-0.1009082E+04 (-0.5461533E+03)
number of electron 293.9999743 magnetization 62.6760209
augmentation part -0.4748033 magnetization 34.9489696
Broyden mixing:
rms(total) = 0.38641E+02 rms(broyden)= 0.38639E+02
rms(prec ) = 0.41989E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9139
1.2603 0.5674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 6604.70945831
-Hartree energ DENC = -17476.09739732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 239.41377772
PAW double counting = 2125098.49900033 -2124433.14856692
entropy T*S EENTRO = -0.01114222
eigenvalues EBANDS = -3598.15209741
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1001.75110959 eV
energy without entropy = -1001.73996738 energy(sigma->0) = -1001.74739552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 5913
total energy-change (2. order) : 0.9762437E+03 (-0.6091193E+03)
number of electron 293.9999720 magnetization 61.4395042
augmentation part 0.4075785 magnetization 45.0725974
Broyden mixing:
rms(total) = 0.12439E+02 rms(broyden)= 0.12438E+02
rms(prec ) = 0.13433E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6792
1.2749 0.5017 0.2611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 6604.70945831
-Hartree energ DENC = -17643.04426395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 236.32352726
PAW double counting = 1594610.74782304 -1593945.40447854
entropy T*S EENTRO = 0.03381386
eigenvalues EBANDS = -2451.90913596
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -25.50739809 eV
energy without entropy = -25.54121195 energy(sigma->0) = -25.51866938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 4563
total energy-change (2. order) : 0.3851000E+02 (-0.1151300E+03)
number of electron 293.9999738 magnetization 59.5273275
augmentation part -0.9130363 magnetization 39.7355292
Broyden mixing:
rms(total) = 0.11594E+02 rms(broyden)= 0.11594E+02
rms(prec ) = 0.11908E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6661
1.4391 0.5230 0.3511 0.3511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 6604.70945831
-Hartree energ DENC = -17802.00233718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 238.15792755
PAW double counting = 1550551.26391258 -1549887.10590086
entropy T*S EENTRO = -0.04600587
eigenvalues EBANDS = -2255.01030606
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 13.00260638 eV
energy without entropy = 13.04861225 energy(sigma->0) = 13.01794167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 4302
total energy-change (2. order) : 0.2970782E+02 (-0.1778289E+02)
number of electron 293.9999697 magnetization 58.0014937
augmentation part -3.1569711 magnetization 37.8949360
Broyden mixing:
rms(total) = 0.10469E+02 rms(broyden)= 0.10468E+02
rms(prec ) = 0.10680E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6711
1.6139 0.4587 0.4587 0.5455 0.2789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 6604.70945831
-Hartree energ DENC = -17919.95723038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 241.08662152
PAW double counting = 1753279.16023586 -1752617.43591858
entropy T*S EENTRO = 0.01995496
eigenvalues EBANDS = -2107.90855470
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 42.71042490 eV
energy without entropy = 42.69046994 energy(sigma->0) = 42.70377324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 4500
total energy-change (2. order) : 0.1693205E+02 (-0.6120503E+01)
number of electron 293.9999726 magnetization 56.0606903
augmentation part -3.1247330 magnetization 36.3111040
Broyden mixing:
rms(total) = 0.65792E+01 rms(broyden)= 0.65787E+01
rms(prec ) = 0.68196E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6938
1.6583 0.6209 0.6209 0.5800 0.3413 0.3413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 6604.70945831
-Hartree energ DENC = -18040.88154322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 241.29715247
PAW double counting = 1895916.19074638 -1895255.52581842
entropy T*S EENTRO = -0.00090465
eigenvalues EBANDS = -1969.18247184
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 59.64247693 eV
energy without entropy = 59.64338158 energy(sigma->0) = 59.64277848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 4365
total energy-change (2. order) : 0.7295056E+01 (-0.3872035E+01)
number of electron 293.9999777 magnetization 54.5257428
augmentation part -5.0360146 magnetization 33.6765139
Broyden mixing:
rms(total) = 0.58646E+01 rms(broyden)= 0.58620E+01
rms(prec ) = 0.65224E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6541
1.7189 0.6450 0.6450 0.6422 0.3536 0.3536 0.2206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 6604.70945831
-Hartree energ DENC = -18004.52070967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 246.12284884
PAW double counting = 1978838.17843318 -1978178.05022406
entropy T*S EENTRO = 0.03055222
eigenvalues EBANDS = -2002.56868401
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 66.93753273 eV
energy without entropy = 66.90698051 energy(sigma->0) = 66.92734866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 4212
total energy-change (2. order) : 0.1009163E+02 (-0.8037278E+01)
number of electron 293.9999764 magnetization 52.4596420
augmentation part -5.0737569 magnetization 31.0619227
Broyden mixing:
rms(total) = 0.47012E+01 rms(broyden)= 0.46984E+01
rms(prec ) = 0.49461E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6445
1.7794 0.7000 0.7000 0.7393 0.4042 0.4042 0.2755 0.1535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 6604.70945831
-Hartree energ DENC = -18127.89901477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 245.70845307
PAW double counting = 2025913.09978547 -2025253.21741368
entropy T*S EENTRO = 0.01364544
eigenvalues EBANDS = -1868.42160705
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 77.02916470 eV
energy without entropy = 77.01551927 energy(sigma->0) = 77.02461622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 4554
total energy-change (2. order) :-0.1027386E+02 (-0.7601104E+01)
number of electron 293.9999783 magnetization 50.3405576
augmentation part -6.5038409 magnetization 27.9127571
Broyden mixing:
rms(total) = 0.38249E+01 rms(broyden)= 0.38209E+01
rms(prec ) = 0.42545E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6434
1.7970 0.9388 0.7474 0.7474 0.4427 0.4427 0.2584 0.2584 0.1577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 6604.70945831
-Hartree energ DENC = -18199.55285458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 242.28481836
PAW double counting = 2086555.27146397 -2085895.57987289
entropy T*S EENTRO = -0.01565994
eigenvalues EBANDS = -1803.39790175
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 66.75530939 eV
energy without entropy = 66.77096932 energy(sigma->0) = 66.76052936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 4428
total energy-change (2. order) :-0.5497948E+01 (-0.4110174E+01)
number of electron 293.9999753 magnetization 48.2380968
augmentation part -5.6066407 magnetization 27.8514455
Broyden mixing:
rms(total) = 0.36689E+01 rms(broyden)= 0.36660E+01
rms(prec ) = 0.38526E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6408
1.8680 1.1646 0.7342 0.7342 0.4803 0.4803 0.2908 0.2908 0.1824 0.1824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 6604.70945831
-Hartree energ DENC = -18166.20993828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 235.75628391
PAW double counting = 2103004.58658589 -2102344.45611626
entropy T*S EENTRO = 0.07497499
eigenvalues EBANDS = -1836.23974468
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 61.25736178 eV
energy without entropy = 61.18238679 energy(sigma->0) = 61.23237012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 4536
total energy-change (2. order) :-0.1673440E+01 (-0.2548019E+01)
number of electron 293.9999719 magnetization 45.8528606
augmentation part -5.1126452 magnetization 24.0129843
Broyden mixing:
rms(total) = 0.36199E+01 rms(broyden)= 0.36176E+01
rms(prec ) = 0.37624E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6553
2.0563 1.3765 0.6555 0.6555 0.5869 0.5869 0.3748 0.3748 0.1825 0.1791
0.1791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 6604.70945831
-Hartree energ DENC = -18144.87958931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 232.14613938
PAW double counting = 2129105.85042828 -2128445.40422950
entropy T*S EENTRO = 0.02792112
eigenvalues EBANDS = -1855.90206411
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 59.58392207 eV
energy without entropy = 59.55600096 energy(sigma->0) = 59.57461504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 4077
total energy-change (2. order) :-0.8521898E+01 (-0.7491180E+00)
number of electron 293.9999741 magnetization 43.2367486
augmentation part -4.9527390 magnetization 21.4246435
Broyden mixing:
rms(total) = 0.28833E+01 rms(broyden)= 0.28825E+01
rms(prec ) = 0.30927E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6763
2.3821 1.3241 0.9125 0.6392 0.6392 0.4823 0.4156 0.4156 0.3031 0.2099
0.2099 0.1822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 6604.70945831
-Hartree energ DENC = -18149.81201802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 227.07635864
PAW double counting = 2172449.38127955 -2171788.74568236
entropy T*S EENTRO = 0.02000929
eigenvalues EBANDS = -1854.60323916
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 51.06202416 eV
energy without entropy = 51.04201487 energy(sigma->0) = 51.05535439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 4410
total energy-change (2. order) :-0.6998718E+01 (-0.3633698E+00)
number of electron 293.9999743 magnetization 42.2022479
augmentation part -5.4664622 magnetization 19.8046616
Broyden mixing:
rms(total) = 0.16098E+01 rms(broyden)= 0.16075E+01
rms(prec ) = 0.17227E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6640
2.4340 1.3932 0.9049 0.6441 0.6441 0.5957 0.3820 0.3820 0.3430 0.3430
0.1938 0.1938 0.1780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 6604.70945831
-Hartree energ DENC = -18180.70855493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 222.57958419
PAW double counting = 2233990.71322161 -2233330.19674634
entropy T*S EENTRO = 0.00222985
eigenvalues EBANDS = -1826.07174492
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 44.06330569 eV
energy without entropy = 44.06107584 energy(sigma->0) = 44.06256241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 4149
total energy-change (2. order) :-0.3924522E+01 (-0.3185386E+00)
number of electron 293.9999755 magnetization 42.0832800
augmentation part -5.5975855 magnetization 18.5633118
Broyden mixing:
rms(total) = 0.14967E+01 rms(broyden)= 0.14948E+01
rms(prec ) = 0.16233E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6168
2.4343 1.3925 0.9056 0.6442 0.6442 0.5960 0.3825 0.3825 0.3426 0.3426
0.1939 0.1939 0.1780 0.0022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 6604.70945831
-Hartree energ DENC = -18178.90912495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 219.76838669
PAW double counting = 2245238.71019594 -2244578.21258845
entropy T*S EENTRO = -0.02911462
eigenvalues EBANDS = -1828.93428747
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 40.13878336 eV
energy without entropy = 40.16789798 energy(sigma->0) = 40.14848823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 4185
total energy-change (2. order) :-0.9186979E+00 (-0.3335455E-01)
number of electron 293.9999753 magnetization 41.6884817
augmentation part -5.5538223 magnetization 18.4706832
Broyden mixing:
rms(total) = 0.13919E+01 rms(broyden)= 0.13917E+01
rms(prec ) = 0.15159E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6078
2.4137 1.4091 0.9087 0.6434 0.6434 0.5925 0.2631 0.2631 0.3902 0.3902
0.3124 0.3124 0.1976 0.1976 0.1791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 6604.70945831
-Hartree energ DENC = -18178.71673963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 219.01530711
PAW double counting = 2243883.21287894 -2243222.68782686
entropy T*S EENTRO = -0.00218240
eigenvalues EBANDS = -1829.34666790
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 39.22008547 eV
energy without entropy = 39.22226787 energy(sigma->0) = 39.22081294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 4203
total energy-change (2. order) :-0.1814211E+01 (-0.3943908E-01)
number of electron 293.9999754 magnetization 41.3005131
augmentation part -5.5578383 magnetization 18.1456455
Broyden mixing:
rms(total) = 0.13105E+01 rms(broyden)= 0.13103E+01
rms(prec ) = 0.14207E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6471
2.4377 1.3997 0.9457 0.6796 0.6796 0.6423 0.6423 0.5544 0.4153 0.4153
0.3637 0.3637 0.1974 0.1974 0.2392 0.1805
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 6604.70945831
-Hartree energ DENC = -18179.00289971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 217.61823399
PAW double counting = 2241776.67590740 -2241116.11815954
entropy T*S EENTRO = 0.03969676
eigenvalues EBANDS = -1829.55222055
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 37.40587456 eV
energy without entropy = 37.36617780 energy(sigma->0) = 37.39264230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 4419
total energy-change (2. order) :-0.1932450E+01 (-0.5526813E-01)
number of electron 293.9999750 magnetization 40.5206898
augmentation part -5.5343414 magnetization 18.0434797
Broyden mixing:
rms(total) = 0.10609E+01 rms(broyden)= 0.10603E+01
rms(prec ) = 0.11365E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6639
2.5107 1.3965 0.9508 0.9508 0.9162 0.6452 0.6452 0.5123 0.4317 0.4317
0.3846 0.3846 0.2744 0.2744 0.1983 0.1983 0.1801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 6604.70945831
-Hartree energ DENC = -18177.03534444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 216.15314050
PAW double counting = 2240901.15215978 -2240240.56331724
entropy T*S EENTRO = 0.00816479
eigenvalues EBANDS = -1831.98669519
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 35.47342442 eV
energy without entropy = 35.46525963 energy(sigma->0) = 35.47070282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3978
total energy-change (2. order) :-0.2798841E+01 (-0.1393103E+00)
number of electron 293.9999748 magnetization 40.2997173
augmentation part -5.4632366 magnetization 18.5920799
Broyden mixing:
rms(total) = 0.91940E+00 rms(broyden)= 0.91787E+00
rms(prec ) = 0.95539E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6688
2.5307 1.4227 1.0612 1.0612 0.9051 0.6397 0.6397 0.4737 0.4737 0.4563
0.4185 0.4185 0.3534 0.3534 0.2546 0.1980 0.1980 0.1803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 6604.70945831
-Hartree energ DENC = -18178.98580778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 214.43937915
PAW double counting = 2243926.55608595 -2243265.95958491
entropy T*S EENTRO = 0.08184395
eigenvalues EBANDS = -1831.20264927
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 32.67458330 eV
energy without entropy = 32.59273935 energy(sigma->0) = 32.64730198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 4122
total energy-change (2. order) :-0.1638013E+00 (-0.1953938E-01)
number of electron 293.9999748 magnetization 39.4462595
augmentation part -5.5447353 magnetization 17.5677890
Broyden mixing:
rms(total) = 0.87345E+00 rms(broyden)= 0.87324E+00
rms(prec ) = 0.91484E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6845
2.5350 1.4777 1.2337 1.2337 0.8910 0.6045 0.6045 0.6078 0.6078 0.5363
0.4197 0.4197 0.3592 0.3592 0.2693 0.2693 0.1980 0.1980 0.1802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 6604.70945831
-Hartree energ DENC = -18182.89366600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 214.52963446
PAW double counting = 2246059.21414832 -2245398.63666607
entropy T*S EENTRO = 0.07798389
eigenvalues EBANDS = -1827.52596880
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 32.51078202 eV
energy without entropy = 32.43279813 energy(sigma->0) = 32.48478739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 4176
total energy-change (2. order) :-0.2944697E+01 (-0.5564915E-01)
number of electron 293.9999753 magnetization 38.1873900
augmentation part -5.6372767 magnetization 16.3185697
Broyden mixing:
rms(total) = 0.79285E+00 rms(broyden)= 0.79228E+00
rms(prec ) = 0.84050E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6906
2.5896 1.4943 1.2834 1.2834 0.8606 0.6467 0.6467 0.6438 0.6438 0.5544
0.4197 0.4197 0.4171 0.4171 0.3263 0.3263 0.2632 0.1980 0.1980 0.1802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 6604.70945831
-Hartree energ DENC = -18187.24423617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 212.88229125
PAW double counting = 2248789.15036081 -2248128.57297784
entropy T*S EENTRO = -0.01811248
eigenvalues EBANDS = -1824.37655663
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 29.56608516 eV
energy without entropy = 29.58419765 energy(sigma->0) = 29.57212266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 4518
total energy-change (2. order) :-0.4895373E+01 (-0.1424693E+00)
number of electron 293.9999752 magnetization 36.1048803
augmentation part -5.6744764 magnetization 14.4452281
Broyden mixing:
rms(total) = 0.65190E+00 rms(broyden)= 0.65123E+00
rms(prec ) = 0.69225E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7049
2.5937 1.3129 1.3129 1.1798 0.8387 0.8387 0.8316 0.8316 0.6573 0.6573
0.5213 0.5213 0.4225 0.4225 0.3708 0.3708 0.1980 0.1980 0.1802 0.2710
0.2710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 6604.70945831
-Hartree energ DENC = -18184.88205131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 209.58084864
PAW double counting = 2247191.72850235 -2246531.11166177
entropy T*S EENTRO = 0.02528651
eigenvalues EBANDS = -1828.41552865
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 24.67071199 eV
energy without entropy = 24.64542548 energy(sigma->0) = 24.66228315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 4392
total energy-change (2. order) :-0.7868368E+01 (-0.4815956E+00)
number of electron 293.9999756 magnetization 35.5685087
augmentation part -5.2657171 magnetization 16.4749102
Broyden mixing:
rms(total) = 0.15467E+01 rms(broyden)= 0.15441E+01
rms(prec ) = 0.16415E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6915
2.7467 1.3696 1.3696 1.3816 0.8104 0.8104 0.7738 0.6530 0.6530 0.5668
0.5668 0.4356 0.4356 0.4358 0.4058 0.4058 0.1980 0.1980 0.1802 0.3031
0.2680 0.2446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 6604.70945831
-Hartree energ DENC = -18182.33998841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 204.38952341
PAW double counting = 2247859.38103731 -2247198.70875217
entropy T*S EENTRO = -0.00323411
eigenvalues EBANDS = -1833.66155779
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 16.80234446 eV
energy without entropy = 16.80557857 energy(sigma->0) = 16.80342250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 4185
total energy-change (2. order) : 0.1003574E+00 (-0.7310460E-01)
number of electron 293.9999762 magnetization 34.7967764
augmentation part -5.5145344 magnetization 14.8104218
Broyden mixing:
rms(total) = 0.12265E+01 rms(broyden)= 0.12261E+01
rms(prec ) = 0.13242E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6925
2.7898 1.4460 1.3796 1.3796 0.8824 0.8824 0.8027 0.6458 0.6458 0.5914
0.5914 0.5093 0.4236 0.4236 0.3420 0.3420 0.3655 0.3655 0.1980 0.1980
0.1802 0.2719 0.2719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 6604.70945831
-Hartree energ DENC = -18192.38959781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 204.74548143
PAW double counting = 2255902.09329576 -2255241.47658958
entropy T*S EENTRO = -0.04095880
eigenvalues EBANDS = -1823.77424533
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 16.90270189 eV
energy without entropy = 16.94366069 energy(sigma->0) = 16.91635483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 3978
total energy-change (2. order) :-0.1899505E+01 (-0.9203300E-01)
number of electron 293.9999768 magnetization 34.7515346
augmentation part -5.6633846 magnetization 14.6839476
Broyden mixing:
rms(total) = 0.14795E+01 rms(broyden)= 0.14781E+01
rms(prec ) = 0.16072E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6679
2.7677 1.4597 1.3567 1.3567 0.8880 0.8880 0.7534 0.6319 0.6319 0.6008
0.6008 0.5059 0.4310 0.4310 0.3241 0.3241 0.3738 0.3738 0.1980 0.1980
0.2764 0.2764 0.1802 0.2019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 6604.70945831
-Hartree energ DENC = -18193.32224165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 203.87242053
PAW double counting = 2260932.26962474 -2260271.65881193
entropy T*S EENTRO = -0.00778387
eigenvalues EBANDS = -1823.89532706
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 15.00319699 eV
energy without entropy = 15.01098086 energy(sigma->0) = 15.00579161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 4167
total energy-change (2. order) :-0.3697967E+00 (-0.1452632E-01)
number of electron 293.9999766 magnetization 34.7610923
augmentation part -5.6148850 magnetization 14.9748759
Broyden mixing:
rms(total) = 0.14663E+01 rms(broyden)= 0.14662E+01
rms(prec ) = 0.15944E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6677
2.7177 1.5160 1.3468 1.3468 0.8874 0.8874 0.7023 0.5136 0.5136 0.6056
0.6056 0.5822 0.5822 0.5216 0.4355 0.4355 0.3708 0.3708 0.3159 0.3159
0.1980 0.1980 0.1802 0.2711 0.2711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 6604.70945831
-Hartree energ DENC = -18193.03527524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 203.60930229
PAW double counting = 2258654.24273624 -2257993.61595246
entropy T*S EENTRO = -0.02103468
eigenvalues EBANDS = -1824.29169206
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 14.63340032 eV
energy without entropy = 14.65443500 energy(sigma->0) = 14.64041188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 4455
total energy-change (2. order) : 0.1487971E-01 (-0.1833794E-02)
number of electron 293.9999767 magnetization 34.7712745
augmentation part -5.6105582 magnetization 15.0049429
Broyden mixing:
rms(total) = 0.14311E+01 rms(broyden)= 0.14311E+01
rms(prec ) = 0.15576E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6498
2.7087 1.5340 1.3321 1.3321 0.9084 0.9084 0.6851 0.6109 0.6109 0.5337
0.5337 0.5526 0.5526 0.5385 0.4371 0.4371 0.3683 0.3683 0.3309 0.3309
0.1980 0.1980 0.1802 0.2702 0.2702 0.1649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 6604.70945831
-Hartree energ DENC = -18192.82224311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 203.60249981
PAW double counting = 2258163.13147129 -2257502.50220372
entropy T*S EENTRO = -0.02162266
eigenvalues EBANDS = -1824.48493780
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 14.64828003 eV
energy without entropy = 14.66990269 energy(sigma->0) = 14.65548758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 4302
total energy-change (2. order) : 0.6386160E-02 (-0.1760084E-03)
number of electron 293.9999766 magnetization 34.7611597
augmentation part -5.6057282 magnetization 15.0074391
Broyden mixing:
rms(total) = 0.14510E+01 rms(broyden)= 0.14510E+01
rms(prec ) = 0.15791E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6332
2.7088 1.5357 1.3246 1.3246 0.9062 0.9062 0.6780 0.6104 0.6104 0.5473
0.5473 0.5188 0.5188 0.5514 0.4390 0.4390 0.3655 0.3655 0.3427 0.3427
0.1980 0.1980 0.2697 0.2697 0.1802 0.1983 0.1983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 6604.70945831
-Hartree energ DENC = -18192.79809109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 203.61037456
PAW double counting = 2258028.52257902 -2257367.89307824
entropy T*S EENTRO = -0.02153770
eigenvalues EBANDS = -1824.51089657
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 14.65466619 eV
energy without entropy = 14.67620389 energy(sigma->0) = 14.66184543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 4023
total energy-change (2. order) :-0.3671147E-02 (-0.1930368E-03)
number of electron 293.9999766 magnetization 34.5652118
augmentation part -5.6073245 magnetization 14.8148431
Broyden mixing:
rms(total) = 0.14623E+01 rms(broyden)= 0.14622E+01
rms(prec ) = 0.15923E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6902
2.7769 1.4157 1.3532 1.3532 1.1587 1.1587 0.7795 0.7795 0.8064 0.6611
0.6611 0.3683 0.6152 0.6152 0.5095 0.4023 0.4023 0.4425 0.4425 0.4023
0.4023 0.3531 0.3531 0.1980 0.1980 0.1802 0.2687 0.2687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 6604.70945831
-Hartree energ DENC = -18192.89453664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 203.60917213
PAW double counting = 2258131.18937502 -2257470.56004331
entropy T*S EENTRO = -0.01883707
eigenvalues EBANDS = -1824.41945132
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 14.65099504 eV
energy without entropy = 14.66983211 energy(sigma->0) = 14.65727407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 4059
total energy-change (2. order) :-0.1728206E+00 (-0.2367263E-01)
number of electron 293.9999767 magnetization 34.4452217
augmentation part -5.6483575 magnetization 14.9435577
Broyden mixing:
rms(total) = 0.11059E+01 rms(broyden)= 0.11054E+01
rms(prec ) = 0.12091E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6877
2.8112 1.1817 1.1817 1.3107 1.3107 1.3952 0.8330 0.8330 0.4520 0.6678
0.6678 0.7186 0.6328 0.6328 0.5725 0.4324 0.4324 0.4529 0.4529 0.3839
0.3839 0.3731 0.3731 0.1980 0.1980 0.1802 0.3429 0.2687 0.2687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 6604.70945831
-Hartree energ DENC = -18193.06644012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 203.37733744
PAW double counting = 2260640.16031251 -2259979.54487630
entropy T*S EENTRO = -0.00778626
eigenvalues EBANDS = -1824.18568908
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 14.47817441 eV
energy without entropy = 14.48596067 energy(sigma->0) = 14.48076983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 3879
total energy-change (2. order) :-0.9004757E-01 (-0.1685558E-01)
number of electron 293.9999759 magnetization 34.3024847
augmentation part -5.6915567 magnetization 14.7249746
Broyden mixing:
rms(total) = 0.80641E+00 rms(broyden)= 0.80454E+00
rms(prec ) = 0.87615E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6734
2.7462 1.4171 1.3176 1.3176 1.0675 1.0675 0.9114 0.9114 0.4780 0.6595
0.6595 0.6508 0.6508 0.6553 0.4939 0.4939 0.5217 0.4396 0.4396 0.3460
0.3460 0.3953 0.3953 0.3529 0.3529 0.1980 0.1980 0.1802 0.2686 0.2686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 6604.70945831
-Hartree energ DENC = -18193.71404929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 203.18569511
PAW double counting = 2261468.29228823 -2260807.67609077
entropy T*S EENTRO = -0.02196734
eigenvalues EBANDS = -1823.42306532
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 14.38812684 eV
energy without entropy = 14.41009418 energy(sigma->0) = 14.39544928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 4122
total energy-change (2. order) :-0.9334647E+00 (-0.6787669E-01)
number of electron 293.9999754 magnetization 34.0265663
augmentation part -5.4773453 magnetization 15.2477043
Broyden mixing:
rms(total) = 0.12169E+01 rms(broyden)= 0.12158E+01
rms(prec ) = 0.13072E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6768
2.7920 1.4320 1.3324 1.3324 1.0353 1.0353 0.9636 0.9636 0.4905 0.6293
0.6293 0.6678 0.6203 0.6203 0.5877 0.5877 0.5348 0.4244 0.4244 0.4518
0.4518 0.3973 0.3973 0.3673 0.3673 0.1980 0.1980 0.1802 0.3322 0.2687
0.2687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 6604.70945831
-Hartree energ DENC = -18189.42722383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 202.51025922
PAW double counting = 2257172.86367205 -2256512.20479679
entropy T*S EENTRO = -0.01305714
eigenvalues EBANDS = -1828.01950762
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 13.45466211 eV
energy without entropy = 13.46771925 energy(sigma->0) = 13.45901449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 4113
total energy-change (2. order) :-0.5648336E+00 (-0.2266607E-01)
number of electron 293.9999754 magnetization 33.9212779
augmentation part -5.5914455 magnetization 14.8219143
Broyden mixing:
rms(total) = 0.11251E+01 rms(broyden)= 0.11246E+01
rms(prec ) = 0.12120E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6992
2.7606 1.6161 1.2468 1.2468 1.2614 1.2614 0.9625 0.9625 0.7006 0.5208
0.7423 0.7423 0.6800 0.6800 0.5343 0.5343 0.5463 0.5463 0.4962 0.4962
0.4209 0.4209 0.4170 0.4170 0.1980 0.1980 0.1802 0.3615 0.3615 0.2687
0.2687 0.3258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 6604.70945831
-Hartree energ DENC = -18191.11061732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 202.24979904
PAW double counting = 2259607.37435515 -2258946.72733440
entropy T*S EENTRO = -0.00503026
eigenvalues EBANDS = -1826.63665988
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 12.88982855 eV
energy without entropy = 12.89485881 energy(sigma->0) = 12.89150530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 4221
total energy-change (2. order) : 0.3207960E-01 (-0.3539807E-01)
number of electron 293.9999754 magnetization 32.8946759
augmentation part -5.7829657 magnetization 13.1190653
Broyden mixing:
rms(total) = 0.78686E+00 rms(broyden)= 0.78589E+00
rms(prec ) = 0.85573E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7059
2.8859 1.5865 1.2115 1.2115 1.2883 1.2883 0.7635 1.0530 1.0530 0.5134
0.7809 0.7809 0.6596 0.6596 0.5877 0.5877 0.6244 0.6244 0.4136 0.4136
0.4690 0.4690 0.4104 0.4104 0.4302 0.3594 0.3594 0.1980 0.1980 0.1802
0.2687 0.2687 0.2859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 6604.70945831
-Hartree energ DENC = -18193.68319230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 202.16918264
PAW double counting = 2260576.76458081 -2259916.11952961
entropy T*S EENTRO = -0.02405321
eigenvalues EBANDS = -1823.93039642
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 12.92190814 eV
energy without entropy = 12.94596135 energy(sigma->0) = 12.92992588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 4176
total energy-change (2. order) :-0.2029549E+01 (-0.6536534E-01)
number of electron 293.9999753 magnetization 32.0813352
augmentation part -5.7332872 magnetization 13.0723880
Broyden mixing:
rms(total) = 0.58415E+00 rms(broyden)= 0.58241E+00
rms(prec ) = 0.61770E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7094
2.9653 1.1522 1.1522 1.4814 1.3237 1.3237 1.1320 1.1320 0.7303 0.8025
0.8025 0.5127 0.6623 0.6623 0.6229 0.6229 0.7032 0.7032 0.4173 0.4173
0.4567 0.4567 0.4612 0.4612 0.4082 0.4082 0.1980 0.1980 0.1802 0.3612
0.3612 0.2687 0.2687 0.3088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 6604.70945831
-Hartree energ DENC = -18192.65668408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 200.69664533
PAW double counting = 2262563.69505317 -2261903.01148879
entropy T*S EENTRO = 0.00367942
eigenvalues EBANDS = -1825.58016190
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 10.89235936 eV
energy without entropy = 10.88867994 energy(sigma->0) = 10.89113289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 4527
total energy-change (2. order) :-0.1168724E+01 (-0.3915084E-01)
number of electron 293.9999754 magnetization 29.6288517
augmentation part -5.7615301 magnetization 10.9434186
Broyden mixing:
rms(total) = 0.70858E+00 rms(broyden)= 0.70831E+00
rms(prec ) = 0.75684E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7341
2.8438 1.7563 1.5297 1.5297 1.1604 1.1604 1.1371 1.1371 0.7244 0.8297
0.8297 0.5125 0.8004 0.8004 0.7001 0.7001 0.6295 0.6295 0.5324 0.5324
0.4947 0.4947 0.4186 0.4186 0.4119 0.4119 0.4389 0.1980 0.1980 0.1802
0.3593 0.3593 0.2687 0.2687 0.2951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 6604.70945831
-Hartree energ DENC = -18193.38227097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 200.02875304
PAW double counting = 2267235.73929464 -2266575.07099852
entropy T*S EENTRO = 0.01777504
eigenvalues EBANDS = -1825.35423374
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 9.72363571 eV
energy without entropy = 9.70586067 energy(sigma->0) = 9.71771070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 4059
total energy-change (2. order) :-0.4064927E+01 (-0.1852474E+00)
number of electron 293.9999752 magnetization 25.8744502
augmentation part -5.7079690 magnetization 8.3639609
Broyden mixing:
rms(total) = 0.10501E+01 rms(broyden)= 0.10488E+01
rms(prec ) = 0.11315E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7571
3.0880 2.0800 1.5025 1.5025 1.1636 1.1636 1.1070 1.1070 1.0883 1.0883
0.7305 0.8438 0.8438 0.5128 0.6887 0.6887 0.6091 0.6091 0.6144 0.6144
0.4175 0.4175 0.4756 0.4756 0.4105 0.4105 0.4352 0.4352 0.1980 0.1980
0.1802 0.3598 0.3598 0.2687 0.2687 0.2983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 6604.70945831
-Hartree energ DENC = -18185.61518376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 197.20734694
PAW double counting = 2267489.99552995 -2266829.24116352
entropy T*S EENTRO = 0.02826941
eigenvalues EBANDS = -1834.46140652
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 5.65870873 eV
energy without entropy = 5.63043932 energy(sigma->0) = 5.64928559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 4023
total energy-change (2. order) :-0.5993474E+01 (-0.3213392E+00)
number of electron 293.9999744 magnetization 23.4721009
augmentation part -5.5562645 magnetization 7.8195852
Broyden mixing:
rms(total) = 0.98064E+00 rms(broyden)= 0.97989E+00
rms(prec ) = 0.10394E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7774
3.9984 1.7958 1.7958 1.1540 1.1540 1.1220 1.1220 1.1515 1.1515 1.2426
0.7302 0.8275 0.8275 0.5130 0.6841 0.6841 0.7065 0.7065 0.6118 0.6118
0.4172 0.4172 0.4702 0.4702 0.5375 0.4098 0.4098 0.4569 0.4569 0.1980
0.1980 0.1802 0.3592 0.3592 0.2687 0.2687 0.2969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 6604.70945831
-Hartree energ DENC = -18171.73214950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 192.50844058
PAW double counting = 2262293.14598527 -2261632.20745777
entropy T*S EENTRO = 0.03385342
eigenvalues EBANDS = -1849.82875334
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -0.33476512 eV
energy without entropy = -0.36861854 energy(sigma->0) = -0.34604960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------