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 20:59:46
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 0.170 0.060 0.539-
2 0.198 0.653 0.607- 50 1.29 33 1.63 58 2.31
3 0.263 0.412 0.324- 10 0.65 28 2.29 9 2.43
4 0.797 0.430 0.777- 38 1.21 18 2.58
5 0.001 0.238 0.433- 44 1.93 25 2.29 6 2.29 16 2.33
6 0.251 0.238 0.318- 44 1.37 24 2.29 5 2.29 8 2.33
7 0.001 0.311 0.064- 39 1.89 22 2.05 27 2.34 8 2.34 18 2.37
8 0.251 0.311 0.187- 44 2.05 6 2.33 26 2.34 7 2.34 10 2.37
9 0.001 0.387 0.437- 10 2.34 29 2.34 16 2.37 3 2.43
10 0.251 0.387 0.314- 3 0.65 9 2.34 28 2.34 8 2.37
11 0.746 0.985 0.763-
12 0.811 0.032 0.366- 57 0.69 14 0.80 61 1.19
13 0.777 0.530 0.694-
14 0.806 0.011 0.310- 12 0.80 57 1.35 56 2.14
15 0.251 0.238 0.818- 21 1.25 41 1.83 39 2.03 34 2.29 17 2.33
16 0.001 0.311 0.564- 60 0.67 5 2.33 36 2.34 17 2.34 9 2.37
17 0.251 0.311 0.687- 15 2.33 16 2.34 19 2.37
18 0.001 0.387 0.937- 22 0.67 19 2.34 38 2.34 7 2.37 4 2.58
19 0.251 0.387 0.814- 18 2.34 37 2.34 17 2.37
20 0.515 0.933 0.391-
21 0.126 0.218 0.876- 15 1.25 39 1.38 71 1.65 41 2.10
22 0.007 0.387 0.999- 18 0.67 7 2.05
23 0.535 0.041 0.141-
24 0.501 0.238 0.433- 6 2.29 25 2.29
25 0.751 0.238 0.318- 5 2.29 24 2.29 27 2.33
26 0.501 0.311 0.064- 34 2.33 27 2.34 8 2.34 37 2.37
27 0.751 0.311 0.187- 25 2.33 7 2.34 26 2.34 29 2.37
28 0.501 0.387 0.437- 42 1.28 3 2.29 29 2.34 10 2.34
29 0.751 0.387 0.314- 9 2.34 28 2.34 27 2.37
30 0.472 0.482 0.896- 48 1.79 37 2.45
31 0.787 0.713 0.970- 55 1.91
32 0.943 0.907 0.546- 54 0.42
33 0.350 0.697 0.633- 58 1.13 2 1.63 50 1.92
34 0.501 0.238 0.933- 15 2.29 35 2.29 26 2.33
35 0.751 0.238 0.818- 34 2.29 36 2.33
36 0.751 0.311 0.687- 35 2.33 16 2.34 38 2.37
37 0.501 0.387 0.937- 19 2.34 38 2.34 26 2.37 30 2.45
38 0.751 0.387 0.814- 4 1.21 18 2.34 37 2.34 36 2.37
39 0.100 0.257 0.965- 71 1.08 21 1.38 7 1.89 15 2.03
40 0.646 0.137 0.012-
41 0.344 0.172 0.837- 15 1.83 21 2.10
42 0.600 0.426 0.462- 28 1.28
43 0.902 0.761 0.512-
44 0.096 0.256 0.274- 6 1.37 5 1.93 8 2.05
45 0.045 0.488 0.851-
46 0.266 0.092 0.834-
47 0.876 0.058 0.110- 56 1.82
48 0.248 0.480 0.945- 30 1.79
49 0.253 0.001 0.897-
50 0.203 0.650 0.726- 2 1.29 33 1.92
51 0.004 0.824 0.670- 52 1.60
52 0.978 0.844 0.810- 51 1.60
53 0.327 0.727 0.947-
54 0.962 0.916 0.576- 32 0.42
55 0.861 0.733 0.808- 31 1.91
56 0.916 0.988 0.137- 47 1.82 14 2.14
57 0.779 0.031 0.425- 12 0.69 61 0.85 14 1.35
58 0.416 0.710 0.545- 33 1.13 2 2.31
59 0.455 0.492 0.393-
60 0.032 0.295 0.608- 16 0.67
61 0.742 0.062 0.436- 57 0.85 12 1.19
62 0.538 0.204 0.674-
63 0.536 0.108 0.749-
64 0.065 0.044 0.164-
65 0.601 0.828 0.122-
66 0.927 0.111 0.352-
67 0.260 0.061 0.154-
68 0.522 0.648 0.631-
69 0.717 0.150 0.648-
70 0.796 0.746 0.200-
71 0.116 0.283 0.887- 39 1.08 21 1.65
72 0.024 0.831 0.929-
73 0.504 0.898 0.855-
74 0.086 0.036 0.325-
75 0.713 0.924 0.058-
-----------------------------------------------------------------------------
| |
| 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)
0.170358390 0.059667080 0.538635610
0.198131590 0.652782510 0.607415880
0.262707940 0.412392720 0.323908810
0.796698490 0.430356980 0.777074270
0.001276930 0.237855340 0.432911470
0.251276930 0.237855340 0.317926070
0.001276930 0.310772700 0.063528610
0.251276930 0.310772700 0.187308930
0.001276930 0.387276830 0.437141060
0.251276930 0.387276830 0.313696480
0.745647860 0.984641520 0.763107290
0.810682520 0.032131770 0.366256240
0.776993550 0.530301790 0.694158770
0.806226770 0.011463030 0.310364210
0.251276930 0.237855340 0.817926070
0.001276930 0.310772700 0.563528610
0.251276930 0.310772700 0.687308930
0.001276930 0.387276830 0.937141060
0.251276930 0.387276830 0.813696480
0.515343600 0.933233440 0.391145170
0.125601570 0.218440710 0.876479130
0.007300050 0.386730170 0.998888980
0.535081880 0.041078370 0.141475020
0.501276930 0.237855340 0.432911470
0.751276930 0.237855340 0.317926070
0.501276930 0.310772700 0.063528610
0.751276930 0.310772700 0.187308930
0.501276930 0.387276830 0.437141060
0.751276930 0.387276830 0.313696480
0.471561290 0.482010780 0.896005420
0.787097260 0.712522370 0.969692590
0.942997820 0.907048720 0.546147110
0.350020630 0.696683930 0.632704060
0.501276930 0.237855340 0.932911470
0.751276930 0.237855340 0.817926070
0.751276930 0.310772700 0.687308930
0.501276930 0.387276830 0.937141060
0.751276930 0.387276830 0.813696480
0.100381050 0.256964540 0.965068830
0.646078830 0.137221470 0.011504740
0.344321970 0.171696720 0.837500000
0.600267950 0.426328120 0.462161580
0.902012270 0.761462700 0.511554440
0.095561570 0.256296570 0.273924090
0.044510810 0.487524530 0.851438840
0.266197680 0.091613070 0.833573250
0.875921450 0.058482670 0.110430100
0.248107400 0.480356970 0.945091040
0.252821300 0.001338520 0.896862500
0.203361590 0.649896700 0.725929620
0.003935190 0.824204070 0.670499540
0.977747220 0.843957590 0.809912220
0.326530240 0.726796760 0.946797730
0.962011940 0.916017330 0.575778090
0.861488210 0.732579040 0.808355450
0.915786520 0.988402270 0.137397250
0.778586360 0.030694530 0.425245490
0.415884710 0.709749240 0.544624060
0.455224290 0.492038670 0.393468510
0.032402240 0.295227580 0.608010080
0.742133510 0.061853890 0.436190040
0.537843660 0.203564890 0.673747330
0.536084640 0.108416520 0.748797840
0.065496680 0.043865230 0.164400740
0.601084490 0.828279850 0.122073110
0.926511860 0.110572300 0.352055920
0.260062740 0.060902820 0.154170640
0.521667130 0.647752940 0.630760670
0.717214850 0.150085180 0.648146150
0.796176570 0.746358200 0.199755110
0.115679820 0.283189810 0.887235870
0.023603810 0.831298130 0.929301850
0.503744700 0.897730140 0.855153780
0.086121270 0.035616610 0.325006960
0.713315120 0.923635440 0.058024070
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)
0.17035839 0.05966708 0.53863561
0.19813159 0.65278251 0.60741588
0.26270794 0.41239272 0.32390881
0.79669849 0.43035698 0.77707427
0.00127693 0.23785534 0.43291147
0.25127693 0.23785534 0.31792607
0.00127693 0.31077270 0.06352861
0.25127693 0.31077270 0.18730893
0.00127693 0.38727683 0.43714106
0.25127693 0.38727683 0.31369648
0.74564786 0.98464152 0.76310729
0.81068252 0.03213177 0.36625624
0.77699355 0.53030179 0.69415877
0.80622677 0.01146303 0.31036421
0.25127693 0.23785534 0.81792607
0.00127693 0.31077270 0.56352861
0.25127693 0.31077270 0.68730893
0.00127693 0.38727683 0.93714106
0.25127693 0.38727683 0.81369648
0.51534360 0.93323344 0.39114517
0.12560157 0.21844071 0.87647913
0.00730005 0.38673017 0.99888898
0.53508188 0.04107837 0.14147502
0.50127693 0.23785534 0.43291147
0.75127693 0.23785534 0.31792607
0.50127693 0.31077270 0.06352861
0.75127693 0.31077270 0.18730893
0.50127693 0.38727683 0.43714106
0.75127693 0.38727683 0.31369648
0.47156129 0.48201078 0.89600542
0.78709726 0.71252237 0.96969259
0.94299782 0.90704872 0.54614711
0.35002063 0.69668393 0.63270406
0.50127693 0.23785534 0.93291147
0.75127693 0.23785534 0.81792607
0.75127693 0.31077270 0.68730893
0.50127693 0.38727683 0.93714106
0.75127693 0.38727683 0.81369648
0.10038105 0.25696454 0.96506883
0.64607883 0.13722147 0.01150474
0.34432197 0.17169672 0.83750000
0.60026795 0.42632812 0.46216158
0.90201227 0.76146270 0.51155444
0.09556157 0.25629657 0.27392409
0.04451081 0.48752453 0.85143884
0.26619768 0.09161307 0.83357325
0.87592145 0.05848267 0.11043010
0.24810740 0.48035697 0.94509104
0.25282130 0.00133852 0.89686250
0.20336159 0.64989670 0.72592962
0.00393519 0.82420407 0.67049954
0.97774722 0.84395759 0.80991222
0.32653024 0.72679676 0.94679773
0.96201194 0.91601733 0.57577809
0.86148821 0.73257904 0.80835545
0.91578652 0.98840227 0.13739725
0.77858636 0.03069453 0.42524549
0.41588471 0.70974924 0.54462406
0.45522429 0.49203867 0.39346851
0.03240224 0.29522758 0.60801008
0.74213351 0.06185389 0.43619004
0.53784366 0.20356489 0.67374733
0.53608464 0.10841652 0.74879784
0.06549668 0.04386523 0.16440074
0.60108449 0.82827985 0.12207311
0.92651186 0.11057230 0.35205592
0.26006274 0.06090282 0.15417064
0.52166713 0.64775294 0.63076067
0.71721485 0.15008518 0.64814615
0.79617657 0.74635820 0.19975511
0.11567982 0.28318981 0.88723587
0.02360381 0.83129813 0.92930185
0.50374470 0.89773014 0.85515378
0.08612127 0.03561661 0.32500696
0.71331512 0.92363544 0.05802407
position of ions in cartesian coordinates (Angst):
1.30547338 1.51114040 5.83733415
1.51830219 16.53250040 6.58272382
2.01315722 10.44434051 3.51028399
6.10518020 10.89930695 8.42135590
0.00978524 6.02397191 4.69157416
1.92556024 6.02397191 3.44544748
0.00978524 7.87069155 0.68847606
1.92556024 7.87069155 2.02991557
0.00978524 9.80825045 4.73741132
1.92556024 9.80825045 3.39961031
5.71397412 24.93722806 8.26999211
6.21234122 0.81377563 3.96921410
5.95417927 13.43052919 7.52277907
6.17819636 0.29031499 3.36349764
1.92556024 6.02397191 8.86407748
0.00978524 7.87069155 6.10710606
1.92556024 7.87069155 7.44854557
0.00978524 9.80825045 10.15604132
1.92556024 9.80825045 8.81824031
3.94912954 23.63525675 4.23894191
0.96249739 5.53227311 9.49863222
0.05594101 9.79440563 10.82521959
4.10038595 1.04035901 1.53320158
3.84133524 6.02397191 4.69157416
5.75711024 6.02397191 3.44544748
3.84133524 7.87069155 0.68847606
5.75711024 7.87069155 2.02991557
3.84133524 9.80825045 4.73741132
5.75711024 9.80825045 3.39961031
3.61362132 12.20750142 9.71024370
6.03160501 18.04548405 10.50881072
7.22628659 22.97209729 5.91873823
2.68224309 17.64435655 6.85677840
3.84133524 6.02397191 10.11020416
5.75711024 6.02397191 8.86407748
5.75711024 7.87069155 7.44854557
3.84133524 9.80825045 10.15604132
5.75711024 9.80825045 8.81824031
0.76923002 6.50793533 10.45870183
4.95096668 3.47529839 0.12467986
2.63857369 4.34842547 9.07620525
4.59991333 10.79727123 5.00856520
6.91221023 19.28495663 5.54384847
0.73229787 6.49101819 2.96858658
0.34109079 12.34714375 9.22726408
2.03989944 2.32021093 9.03365004
6.71227366 1.48114380 1.19675971
1.90127182 12.16561669 10.24219732
1.93739490 0.03389963 9.71953210
1.55838020 16.45941380 7.86708803
0.03015575 20.87395712 7.26637784
7.49257472 21.37423872 8.77722931
2.50223388 18.40700010 10.26069317
7.37199370 23.19923810 6.23985686
6.60167030 18.55344328 8.76035818
7.01776368 25.03247357 1.48900972
5.96638514 0.77737581 4.60849594
3.18696612 17.97525120 5.90223254
3.48842926 12.46146976 4.26412054
0.24830161 7.47699274 6.58916332
5.68704330 1.56652399 4.72710487
4.12154975 5.15552512 7.30157499
4.10807020 2.74577847 8.11491688
0.50190761 1.11093959 1.78165356
4.60617056 20.97718114 1.32293803
7.09995303 2.80037618 3.81532154
1.99288678 1.54243700 1.67078731
3.99758738 16.40512051 6.83571738
5.49608912 3.80108729 7.02412835
6.10118067 18.90241704 2.16479806
0.88646603 7.17212177 9.61520580
0.18087836 21.05362270 10.07108577
3.86024601 22.73609307 9.26752385
0.65995590 0.90203339 3.52218493
5.46620510 23.39217588 0.62882193
--------------------------------------------------------------------------------------------------------
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 530052. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7045. 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 1391
Maximum index for augmentation-charges 1515 (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 : 3609
total energy-change (2. order) : 0.2984520E+04 (-0.9888639E+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 = 2588.43437707
-Hartree energ DENC = -12381.07863025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 151.47362504
PAW double counting = 10046.92708312 -9370.43527668
entropy T*S EENTRO = -0.01734304
eigenvalues EBANDS = -613.82002605
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2984.51966712 eV
energy without entropy = 2984.53701016 energy(sigma->0) = 2984.52544813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 4914
total energy-change (2. order) :-0.1851940E+04 (-0.1737145E+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 = 2588.43437707
-Hartree energ DENC = -12381.07863025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 151.47362504
PAW double counting = 10046.92708312 -9370.43527668
entropy T*S EENTRO = 0.01274249
eigenvalues EBANDS = -2465.79018948
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1132.57958922 eV
energy without entropy = 1132.56684673 energy(sigma->0) = 1132.57534172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 4959
total energy-change (2. order) :-0.3362419E+03 (-0.3206255E+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 = 2588.43437707
-Hartree energ DENC = -12381.07863025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 151.47362504
PAW double counting = 10046.92708312 -9370.43527668
entropy T*S EENTRO = 0.04968142
eigenvalues EBANDS = -2802.06898300
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 796.33773463 eV
energy without entropy = 796.28805320 energy(sigma->0) = 796.32117415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 5148
total energy-change (2. order) :-0.1756496E+02 (-0.1715827E+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 = 2588.43437707
-Hartree energ DENC = -12381.07863025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 151.47362504
PAW double counting = 10046.92708312 -9370.43527668
entropy T*S EENTRO = 0.06450511
eigenvalues EBANDS = -2819.64876633
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 778.77277498 eV
energy without entropy = 778.70826987 energy(sigma->0) = 778.75127328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 5391
total energy-change (2. order) :-0.6868371E+00 (-0.6848775E+00)
number of electron 294.0000088 magnetization 69.9540432
augmentation part -2.6168648 magnetization 49.8402164
Broyden mixing:
rms(total) = 0.36328E+03 rms(broyden)= 0.36328E+03
rms(prec ) = 0.36330E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 2588.43437707
-Hartree energ DENC = -12381.07863025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 151.47362504
PAW double counting = 10046.92708312 -9370.43527668
entropy T*S EENTRO = 0.06640937
eigenvalues EBANDS = -2820.33750767
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 778.08593790 eV
energy without entropy = 778.01952853 energy(sigma->0) = 778.06380144
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 4509
total energy-change (2. order) : 0.1436664E+03 (-0.5229558E+02)
number of electron 293.9999896 magnetization 62.7389625
augmentation part -9.1120237 magnetization 34.2010385
Broyden mixing:
rms(total) = 0.19192E+03 rms(broyden)= 0.19192E+03
rms(prec ) = 0.19201E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8402
1.8402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 2588.43437707
-Hartree energ DENC = -13144.42738952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 253.05070246
PAW double counting = 9727984.08495908 -9727327.96475493
entropy T*S EENTRO = -0.03386361
eigenvalues EBANDS = -1994.42755456
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 921.75233389 eV
energy without entropy = 921.78619751 energy(sigma->0) = 921.76362176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 6651
total energy-change (2. order) :-0.1927753E+04 (-0.1394695E+04)
number of electron 294.0000191 magnetization 61.1876580
augmentation part -0.2708182 magnetization 37.7273226
Broyden mixing:
rms(total) = 0.90421E+02 rms(broyden)= 0.90420E+02
rms(prec ) = 0.93005E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1456
1.7416 0.5497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 2588.43437707
-Hartree energ DENC = -12870.16536147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 268.28575739
PAW double counting = 37167458.77717287-37166812.44250919
entropy T*S EENTRO = -0.00924069
eigenvalues EBANDS = -4201.91630952
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1006.00025563 eV
energy without entropy = -1005.99101495 energy(sigma->0) = -1005.99717540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 6561
total energy-change (2. order) : 0.1586898E+04 (-0.2031378E+04)
number of electron 294.0000099 magnetization 59.2839993
augmentation part -0.1848617 magnetization 39.4987932
Broyden mixing:
rms(total) = 0.50153E+02 rms(broyden)= 0.50152E+02
rms(prec ) = 0.51835E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9416
1.6086 0.6082 0.6082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 2588.43437707
-Hartree energ DENC = -12192.48112315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 233.20092503
PAW double counting = 32166184.21802600-32165534.93457017
entropy T*S EENTRO = 0.01126936
eigenvalues EBANDS = -3260.58730613
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 580.89745592 eV
energy without entropy = 580.88618656 energy(sigma->0) = 580.89369946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 5760
total energy-change (2. order) : 0.3574029E+03 (-0.6410949E+03)
number of electron 294.0000097 magnetization 57.8978969
augmentation part -0.1377999 magnetization 44.3250329
Broyden mixing:
rms(total) = 0.23213E+02 rms(broyden)= 0.23211E+02
rms(prec ) = 0.24044E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7982
1.6358 0.5866 0.5866 0.3840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 2588.43437707
-Hartree energ DENC = -12429.65745613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 238.15705000
PAW double counting = 29987041.23465890-29986389.39597480
entropy T*S EENTRO = 0.02611386
eigenvalues EBANDS = -2673.53425934
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 938.30036746 eV
energy without entropy = 938.27425360 energy(sigma->0) = 938.29166284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 5094
total energy-change (2. order) : 0.1186851E+02 (-0.1440205E+03)
number of electron 294.0000083 magnetization 56.5605208
augmentation part -1.0625440 magnetization 40.4191516
Broyden mixing:
rms(total) = 0.25421E+02 rms(broyden)= 0.25421E+02
rms(prec ) = 0.25543E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7313
1.7477 0.5378 0.5378 0.4167 0.4167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 2588.43437707
-Hartree energ DENC = -12570.26587528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 233.03483065
PAW double counting = 30419532.69607122-30418882.73867083
entropy T*S EENTRO = 0.01307916
eigenvalues EBANDS = -2514.04079288
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 950.16887701 eV
energy without entropy = 950.15579785 energy(sigma->0) = 950.16451729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 4833
total energy-change (2. order) : 0.8092065E+01 (-0.2293387E+02)
number of electron 294.0000039 magnetization 55.8700170
augmentation part -3.7143244 magnetization 39.1429205
Broyden mixing:
rms(total) = 0.15780E+02 rms(broyden)= 0.15779E+02
rms(prec ) = 0.16232E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6939
1.7724 0.5214 0.5214 0.5538 0.5538 0.2406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 2588.43437707
-Hartree energ DENC = -12724.61034168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 237.33013890
PAW double counting = 31862630.44410288-31861984.32436845
entropy T*S EENTRO = 0.00592352
eigenvalues EBANDS = -2352.05474839
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 958.26094177 eV
energy without entropy = 958.25501824 energy(sigma->0) = 958.25896726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 4815
total energy-change (2. order) : 0.3453102E+01 (-0.1185385E+02)
number of electron 294.0000085 magnetization 55.2824232
augmentation part -2.0974472 magnetization 37.1101275
Broyden mixing:
rms(total) = 0.15202E+02 rms(broyden)= 0.15201E+02
rms(prec ) = 0.15443E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6441
1.7845 0.5505 0.5505 0.5569 0.5569 0.2547 0.2547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 2588.43437707
-Hartree energ DENC = -12814.45579494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 235.66115360
PAW double counting = 32072825.95695931-32072180.69114634
entropy T*S EENTRO = -0.05843684
eigenvalues EBANDS = -2256.16892626
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 961.71404352 eV
energy without entropy = 961.77248036 energy(sigma->0) = 961.73352246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 4527
total energy-change (2. order) : 0.1390280E+02 (-0.2575710E+01)
number of electron 294.0000077 magnetization 54.9887589
augmentation part -4.0436903 magnetization 34.6193806
Broyden mixing:
rms(total) = 0.12854E+02 rms(broyden)= 0.12853E+02
rms(prec ) = 0.13191E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6375
1.7746 0.6239 0.6239 0.5923 0.5923 0.3483 0.3483 0.1967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 2588.43437707
-Hartree energ DENC = -12847.86110086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 238.54762521
PAW double counting = 32299228.10499822-32298583.69845818
entropy T*S EENTRO = 0.03001095
eigenvalues EBANDS = -2210.97646296
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 975.61684735 eV
energy without entropy = 975.58683640 energy(sigma->0) = 975.60684370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 4590
total energy-change (2. order) :-0.2646977E+02 (-0.1107821E+02)
number of electron 293.9999997 magnetization 54.4220704
augmentation part -4.3156487 magnetization 35.0544903
Broyden mixing:
rms(total) = 0.15438E+02 rms(broyden)= 0.15437E+02
rms(prec ) = 0.15860E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6229
1.7724 0.7297 0.7297 0.6007 0.6007 0.4033 0.4033 0.2280 0.1379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 2588.43437707
-Hartree energ DENC = -12880.76009111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 232.84447443
PAW double counting = 32309547.50677557-32308902.87838153
entropy T*S EENTRO = 0.04373724
eigenvalues EBANDS = -2199.07967070
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 949.14707887 eV
energy without entropy = 949.10334163 energy(sigma->0) = 949.13249979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 4401
total energy-change (2. order) :-0.6983767E+01 (-0.4365627E+01)
number of electron 294.0000094 magnetization 52.5205244
augmentation part -2.2703632 magnetization 30.2431235
Broyden mixing:
rms(total) = 0.14632E+02 rms(broyden)= 0.14632E+02
rms(prec ) = 0.14836E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6398
1.8091 0.9100 0.9100 0.5898 0.5898 0.4760 0.4760 0.2423 0.1975 0.1975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 2588.43437707
-Hartree energ DENC = -12861.84742002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 227.27632560
PAW double counting = 32530898.60222435-32530253.52362961
entropy T*S EENTRO = 0.04147096
eigenvalues EBANDS = -2219.85589456
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 942.16331170 eV
energy without entropy = 942.12184073 energy(sigma->0) = 942.14948804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 4689
total energy-change (2. order) :-0.2349733E+02 (-0.3054236E+01)
number of electron 294.0000076 magnetization 50.0992679
augmentation part -3.4875971 magnetization 26.9814229
Broyden mixing:
rms(total) = 0.10401E+02 rms(broyden)= 0.10401E+02
rms(prec ) = 0.10672E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6880
1.8648 1.1007 1.1007 0.6923 0.6923 0.5403 0.5403 0.3292 0.3292 0.1891
0.1891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 2588.43437707
-Hartree energ DENC = -12902.15131461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 218.11840994
PAW double counting = 33348233.40534357-33347589.08519218
entropy T*S EENTRO = -0.00256529
eigenvalues EBANDS = -2193.08893060
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 918.66598580 eV
energy without entropy = 918.66855110 energy(sigma->0) = 918.66684090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 4707
total energy-change (2. order) :-0.3592778E+02 (-0.1284070E+02)
number of electron 293.9999988 magnetization 48.3507824
augmentation part -3.7191628 magnetization 22.7245768
Broyden mixing:
rms(total) = 0.11133E+02 rms(broyden)= 0.11132E+02
rms(prec ) = 0.11727E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6550
1.8881 0.9786 0.9786 0.9189 0.7357 0.5381 0.5381 0.3416 0.3416 0.2155
0.1926 0.1926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 2588.43437707
-Hartree energ DENC = -13019.81537985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 214.37337052
PAW double counting = 33993969.17857559-33993326.16048955
entropy T*S EENTRO = 0.01104345
eigenvalues EBANDS = -2106.31914875
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 882.73820640 eV
energy without entropy = 882.72716295 energy(sigma->0) = 882.73452525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 4581
total energy-change (2. order) : 0.1036298E+02 (-0.7401184E+01)
number of electron 294.0000082 magnetization 47.6895712
augmentation part -4.3518829 magnetization 26.2587710
Broyden mixing:
rms(total) = 0.12869E+02 rms(broyden)= 0.12868E+02
rms(prec ) = 0.13160E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6321
1.8907 1.1769 0.9161 0.9161 0.6909 0.4777 0.4777 0.3819 0.3819 0.2653
0.2653 0.1883 0.1883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 2588.43437707
-Hartree energ DENC = -13037.80269972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 214.66374144
PAW double counting = 34276246.47244212-34275604.85466892
entropy T*S EENTRO = -0.01460707
eigenvalues EBANDS = -2076.83326106
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 893.10118178 eV
energy without entropy = 893.11578885 energy(sigma->0) = 893.10605080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 4185
total energy-change (2. order) : 0.1980524E+02 (-0.3082287E+01)
number of electron 294.0000023 magnetization 46.3620913
augmentation part -4.5086005 magnetization 24.4280442
Broyden mixing:
rms(total) = 0.11131E+02 rms(broyden)= 0.11130E+02
rms(prec ) = 0.11354E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6309
1.9442 1.2365 0.8862 0.8862 0.6605 0.5334 0.5334 0.4780 0.4780 0.3015
0.3015 0.2202 0.1865 0.1865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 2588.43437707
-Hartree energ DENC = -13083.18984263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 216.92211619
PAW double counting = 34308953.28773750-34308312.13683769
entropy T*S EENTRO = -0.00134325
eigenvalues EBANDS = -2013.44564655
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 912.90641854 eV
energy without entropy = 912.90776179 energy(sigma->0) = 912.90686629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 4311
total energy-change (2. order) : 0.1351145E+02 (-0.4529637E+01)
number of electron 294.0000028 magnetization 44.6431237
augmentation part -5.7556301 magnetization 20.6161381
Broyden mixing:
rms(total) = 0.84297E+01 rms(broyden)= 0.84286E+01
rms(prec ) = 0.87841E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6596
2.1114 1.5300 0.8404 0.8404 0.7077 0.7077 0.5979 0.4617 0.4617 0.3757
0.3757 0.2534 0.2534 0.1888 0.1888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 2588.43437707
-Hartree energ DENC = -13128.97430115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 226.93860537
PAW double counting = 34282711.94912472-34282071.11777273
entropy T*S EENTRO = -0.01208600
eigenvalues EBANDS = -1963.83593985
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 926.41786534 eV
energy without entropy = 926.42995134 energy(sigma->0) = 926.42189401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 4464
total energy-change (2. order) : 0.3537746E+02 (-0.3106935E+01)
number of electron 294.0000049 magnetization 44.2023373
augmentation part -5.0991625 magnetization 17.6461602
Broyden mixing:
rms(total) = 0.10630E+02 rms(broyden)= 0.10629E+02
rms(prec ) = 0.10702E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6473
2.3748 1.4399 0.8087 0.8087 0.7395 0.7395 0.5668 0.4374 0.4374 0.3924
0.3924 0.3124 0.3124 0.2198 0.1874 0.1874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 2588.43437707
-Hartree energ DENC = -13142.40282614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 229.78454884
PAW double counting = 34260623.43882264-34259983.09723175
entropy T*S EENTRO = -0.00563206
eigenvalues EBANDS = -1917.39259173
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 961.79532478 eV
energy without entropy = 961.80095683 energy(sigma->0) = 961.79720213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 4437
total energy-change (2. order) :-0.1232056E+02 (-0.2082705E+01)
number of electron 294.0000043 magnetization 43.0687491
augmentation part -4.4723695 magnetization 18.7301214
Broyden mixing:
rms(total) = 0.83989E+01 rms(broyden)= 0.83984E+01
rms(prec ) = 0.85100E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6675
2.5030 1.2491 0.9564 0.9564 0.8356 0.8356 0.5149 0.5149 0.5530 0.4366
0.4366 0.3538 0.3538 0.2361 0.2361 0.1878 0.1878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 2588.43437707
-Hartree energ DENC = -13144.42432954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 222.87524603
PAW double counting = 34671364.26547938-34670723.90232206
entropy T*S EENTRO = 0.02081565
eigenvalues EBANDS = -1920.83036217
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 949.47476227 eV
energy without entropy = 949.45394662 energy(sigma->0) = 949.46782372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 4167
total energy-change (2. order) : 0.3802546E+01 (-0.1321256E+01)
number of electron 294.0000051 magnetization 41.7591597
augmentation part -4.5906877 magnetization 20.5559359
Broyden mixing:
rms(total) = 0.69470E+01 rms(broyden)= 0.69461E+01
rms(prec ) = 0.70339E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6804
2.5201 1.3314 1.0519 1.0519 0.8981 0.8981 0.5735 0.5735 0.5133 0.4495
0.4495 0.3675 0.3675 0.2923 0.2923 0.2403 0.1878 0.1878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 2588.43437707
-Hartree energ DENC = -13116.16936060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 221.94367849
PAW double counting = 34941162.96200702-34940522.62121472
entropy T*S EENTRO = 0.01962430
eigenvalues EBANDS = -1944.32766111
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 953.27730836 eV
energy without entropy = 953.25768406 energy(sigma->0) = 953.27076693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 4536
total energy-change (2. order) : 0.4535236E+01 (-0.2482049E+01)
number of electron 294.0000030 magnetization 41.1983390
augmentation part -4.4143404 magnetization 17.3562799
Broyden mixing:
rms(total) = 0.62928E+01 rms(broyden)= 0.62917E+01
rms(prec ) = 0.64580E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6671
2.5634 1.4106 1.1079 1.1079 0.8776 0.8776 0.5848 0.5848 0.5119 0.4416
0.4416 0.3839 0.3839 0.2969 0.2969 0.1874 0.1874 0.2286 0.1997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 2588.43437707
-Hartree energ DENC = -13139.74706863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 224.04666847
PAW double counting = 34967673.56137089-34967033.23276962
entropy T*S EENTRO = 0.02684368
eigenvalues EBANDS = -1918.31273527
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 957.81254450 eV
energy without entropy = 957.78570082 energy(sigma->0) = 957.80359660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 4104
total energy-change (2. order) : 0.9122985E+00 (-0.4562693E+00)
number of electron 294.0000037 magnetization 40.7149466
augmentation part -4.3620370 magnetization 16.9217544
Broyden mixing:
rms(total) = 0.59831E+01 rms(broyden)= 0.59822E+01
rms(prec ) = 0.60843E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6535
2.5205 1.4352 1.1331 1.1331 0.8904 0.8904 0.5954 0.5954 0.5072 0.4565
0.4565 0.3950 0.3950 0.2669 0.2669 0.2636 0.2636 0.1879 0.1879 0.2305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 2588.43437707
-Hartree energ DENC = -13140.37576119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 222.80498441
PAW double counting = 34965698.93460055-34965058.54508390
entropy T*S EENTRO = -0.02088834
eigenvalues EBANDS = -1915.54324349
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 958.72484303 eV
energy without entropy = 958.74573137 energy(sigma->0) = 958.73180581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 4203
total energy-change (2. order) :-0.5308851E+00 (-0.2096642E+00)
number of electron 294.0000024 magnetization 39.8884873
augmentation part -4.5486721 magnetization 16.0077284
Broyden mixing:
rms(total) = 0.54606E+01 rms(broyden)= 0.54603E+01
rms(prec ) = 0.55626E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6576
2.5042 1.4972 1.1647 1.1647 0.9152 0.9152 0.5813 0.5813 0.4790 0.4790
0.4825 0.4561 0.4561 0.3618 0.3618 0.3025 0.1877 0.1877 0.2752 0.2517
0.2050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 2588.43437707
-Hartree energ DENC = -13145.26372066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 222.10229382
PAW double counting = 34937847.66408303-34937207.26084129
entropy T*S EENTRO = 0.00916956
eigenvalues EBANDS = -1910.52726146
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 958.19395797 eV
energy without entropy = 958.18478842 energy(sigma->0) = 958.19090145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 4527
total energy-change (2. order) :-0.1443182E+00 (-0.3052810E+00)
number of electron 294.0000036 magnetization 39.3759051
augmentation part -5.0929230 magnetization 13.7632620
Broyden mixing:
rms(total) = 0.48537E+01 rms(broyden)= 0.48531E+01
rms(prec ) = 0.49537E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6489
2.5312 1.5488 1.2146 1.2146 0.9098 0.9098 0.6233 0.6233 0.5342 0.5342
0.4573 0.4573 0.4593 0.3679 0.3679 0.3106 0.2833 0.1877 0.1877 0.2442
0.2025 0.1062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 2588.43437707
-Hartree energ DENC = -13149.07111537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 221.75412531
PAW double counting = 34897639.08372861-34896998.58014049
entropy T*S EENTRO = 0.04112744
eigenvalues EBANDS = -1906.64832069
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 958.04963979 eV
energy without entropy = 958.00851235 energy(sigma->0) = 958.03593064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 4185
total energy-change (2. order) :-0.2464242E+01 (-0.1293999E+00)
number of electron 294.0000029 magnetization 38.3213427
augmentation part -5.0631013 magnetization 12.5860977
Broyden mixing:
rms(total) = 0.43782E+01 rms(broyden)= 0.43781E+01
rms(prec ) = 0.44656E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6511
2.4385 1.4864 1.2341 1.2341 0.9904 0.9904 0.7522 0.7522 0.5664 0.5664
0.4715 0.3921 0.3921 0.4118 0.4118 0.3260 0.2358 0.2358 0.2569 0.2569
0.1877 0.1877 0.1979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 2588.43437707
-Hartree energ DENC = -13152.55363523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 219.18515134
PAW double counting = 34897230.32894573-34896589.78842676
entropy T*S EENTRO = 0.03150037
eigenvalues EBANDS = -1903.08837303
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 955.58539739 eV
energy without entropy = 955.55389702 energy(sigma->0) = 955.57489727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 4320
total energy-change (2. order) :-0.3585062E+01 (-0.4930477E+00)
number of electron 294.0000035 magnetization 36.7285873
augmentation part -5.4083323 magnetization 12.5027591
Broyden mixing:
rms(total) = 0.35856E+01 rms(broyden)= 0.35844E+01
rms(prec ) = 0.36973E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6544
2.4227 1.6570 1.2317 1.2317 0.9775 0.9775 0.8271 0.8271 0.5743 0.5743
0.4880 0.4880 0.4043 0.4043 0.4423 0.3155 0.3155 0.2555 0.2555 0.1877
0.1877 0.2324 0.2324 0.1962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 2588.43437707
-Hartree energ DENC = -13153.77847512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 217.23847023
PAW double counting = 34897888.55477874-34897247.89993708
entropy T*S EENTRO = 0.05486219
eigenvalues EBANDS = -1903.63959883
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 952.00033512 eV
energy without entropy = 951.94547293 energy(sigma->0) = 951.98204772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 4194
total energy-change (2. order) :-0.3535271E+01 (-0.3552033E+00)
number of electron 294.0000046 magnetization 36.7614981
augmentation part -5.9109091 magnetization 11.7052861
Broyden mixing:
rms(total) = 0.35649E+01 rms(broyden)= 0.35626E+01
rms(prec ) = 0.37387E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6285
2.4016 1.6290 1.2354 1.2354 0.9736 0.9736 0.8312 0.8312 0.5739 0.5739
0.4789 0.4789 0.4062 0.4062 0.4420 0.3191 0.3191 0.2560 0.2560 0.1877
0.1877 0.2258 0.2258 0.1992 0.0653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 2588.43437707
-Hartree energ DENC = -13155.57617539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 215.69204646
PAW double counting = 34899932.49822076-34899291.75356918
entropy T*S EENTRO = 0.02523345
eigenvalues EBANDS = -1903.89092718
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 948.46506390 eV
energy without entropy = 948.43983046 energy(sigma->0) = 948.45665275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 4212
total energy-change (2. order) : 0.7043720E+00 (-0.4191486E-01)
number of electron 294.0000045 magnetization 36.5509316
augmentation part -5.7971993 magnetization 11.7788162
Broyden mixing:
rms(total) = 0.32022E+01 rms(broyden)= 0.32021E+01
rms(prec ) = 0.33514E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6201
2.4510 1.6214 1.2745 1.2745 0.9358 0.9358 0.8148 0.8148 0.5557 0.5557
0.4791 0.4791 0.4477 0.3977 0.3977 0.3019 0.3019 0.2536 0.2536 0.2732
0.2732 0.1877 0.1877 0.2272 0.2272 0.1993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 2588.43437707
-Hartree energ DENC = -13155.18222713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 215.72058662
PAW double counting = 34896216.00519864-34895575.26735603
entropy T*S EENTRO = -0.00666537
eigenvalues EBANDS = -1903.57033582
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 949.16943591 eV
energy without entropy = 949.17610127 energy(sigma->0) = 949.17165770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 4563
total energy-change (2. order) :-0.8614793E+00 (-0.3772490E-01)
number of electron 294.0000046 magnetization 36.3716075
augmentation part -5.9069918 magnetization 11.4967263
Broyden mixing:
rms(total) = 0.31976E+01 rms(broyden)= 0.31975E+01
rms(prec ) = 0.33885E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6455
2.2572 1.8966 1.3395 1.3395 0.9135 0.9135 0.7415 0.7415 0.7218 0.7218
0.5763 0.5763 0.5306 0.5306 0.3955 0.3955 0.4479 0.3309 0.3309 0.2284
0.2284 0.2460 0.2460 0.1877 0.1877 0.2014 0.2014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 2588.43437707
-Hartree energ DENC = -13155.16005275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 215.49232348
PAW double counting = 34896292.35790560-34895651.61863862
entropy T*S EENTRO = 0.01049621
eigenvalues EBANDS = -1904.24431233
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 948.30795656 eV
energy without entropy = 948.29746035 energy(sigma->0) = 948.30445783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 4401
total energy-change (2. order) : 0.1107358E+01 (-0.1634954E+00)
number of electron 294.0000049 magnetization 35.8079764
augmentation part -5.4683186 magnetization 12.1097715
Broyden mixing:
rms(total) = 0.23237E+01 rms(broyden)= 0.23220E+01
rms(prec ) = 0.23829E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6393
2.1092 2.1092 1.3458 1.3458 0.9261 0.9261 0.8073 0.8073 0.7481 0.7481
0.5811 0.5811 0.5117 0.5117 0.4582 0.3977 0.3977 0.3354 0.3354 0.2277
0.2277 0.2489 0.2489 0.1877 0.1877 0.1981 0.1981 0.1916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 2588.43437707
-Hartree energ DENC = -13149.92225548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 214.04792764
PAW double counting = 34857049.79299403-34856408.99764953
entropy T*S EENTRO = 0.01461183
eigenvalues EBANDS = -1906.99054894
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 949.41531453 eV
energy without entropy = 949.40070270 energy(sigma->0) = 949.41044392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 4212
total energy-change (2. order) :-0.3446143E+01 (-0.1804360E+00)
number of electron 294.0000050 magnetization 35.0750506
augmentation part -5.2798404 magnetization 12.2007903
Broyden mixing:
rms(total) = 0.21323E+01 rms(broyden)= 0.21315E+01
rms(prec ) = 0.21930E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6361
2.0716 2.0716 1.3410 1.3410 0.9796 0.9796 0.8180 0.8180 0.8072 0.8072
0.5655 0.5655 0.4734 0.4734 0.4142 0.4142 0.4205 0.3680 0.3680 0.2935
0.2935 0.2508 0.2508 0.1877 0.1877 0.2348 0.2348 0.2080 0.2080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 2588.43437707
-Hartree energ DENC = -13146.01049573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 211.37903394
PAW double counting = 34841365.11188523-34840724.23158044
entropy T*S EENTRO = 0.04732432
eigenvalues EBANDS = -1911.79723097
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 945.96917133 eV
energy without entropy = 945.92184702 energy(sigma->0) = 945.95339656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 4257
total energy-change (2. order) :-0.2100769E+01 (-0.5509572E-01)
number of electron 294.0000048 magnetization 34.4113712
augmentation part -5.3940848 magnetization 11.6502173
Broyden mixing:
rms(total) = 0.16656E+01 rms(broyden)= 0.16652E+01
rms(prec ) = 0.17349E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6499
2.0255 1.7544 1.4081 1.4081 1.0551 1.0551 0.9298 0.9298 0.8823 0.8823
0.6191 0.6191 0.5256 0.5256 0.4818 0.4818 0.3931 0.3931 0.4077 0.3520
0.3520 0.2426 0.2426 0.2617 0.2617 0.1877 0.1877 0.2117 0.2117 0.2083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 2588.43437707
-Hartree energ DENC = -13146.27540362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 210.00577042
PAW double counting = 34868798.95221796-34868158.04589889
entropy T*S EENTRO = 0.01660971
eigenvalues EBANDS = -1912.25512811
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 943.86840245 eV
energy without entropy = 943.85179274 energy(sigma->0) = 943.86286588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 4185
total energy-change (2. order) :-0.3289783E+01 (-0.1298681E+00)
number of electron 294.0000053 magnetization 34.1970276
augmentation part -5.3491065 magnetization 11.6987935
Broyden mixing:
rms(total) = 0.18931E+01 rms(broyden)= 0.18921E+01
rms(prec ) = 0.19919E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6439
2.1994 1.8188 1.3503 1.3503 1.0399 1.0399 1.0440 1.0440 0.8319 0.8319
0.6295 0.6295 0.5226 0.5226 0.4890 0.4890 0.3938 0.3938 0.4212 0.3397
0.3397 0.2423 0.2423 0.2558 0.2558 0.1877 0.1877 0.2302 0.2302 0.2039
0.2039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 2588.43437707
-Hartree energ DENC = -13136.50612580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.76017931
PAW double counting = 34866868.97824252-34866227.94973251
entropy T*S EENTRO = 0.05381512
eigenvalues EBANDS = -1923.22799444
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 940.57861919 eV
energy without entropy = 940.52480406 energy(sigma->0) = 940.56068081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 4068
total energy-change (2. order) :-0.1048808E+01 (-0.3508274E-01)
number of electron 294.0000050 magnetization 34.0185477
augmentation part -5.4783354 magnetization 11.8633177
Broyden mixing:
rms(total) = 0.16783E+01 rms(broyden)= 0.16780E+01
rms(prec ) = 0.17930E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6365
2.3094 1.8037 1.2187 1.2187 1.2733 1.2733 0.9383 0.9383 0.8271 0.8271
0.6474 0.6474 0.5193 0.5193 0.4903 0.4903 0.3916 0.3916 0.4251 0.3299
0.3299 0.2776 0.2776 0.2419 0.2419 0.2570 0.2570 0.1877 0.1877 0.2101
0.2101 0.2092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 2588.43437707
-Hartree energ DENC = -13138.87147966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.31072410
PAW double counting = 34867293.40516473-34866652.38233544
entropy T*S EENTRO = 0.01812271
eigenvalues EBANDS = -1921.42062000
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 939.52981140 eV
energy without entropy = 939.51168869 energy(sigma->0) = 939.52377050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 4329
total energy-change (2. order) :-0.1881972E+00 (-0.1531666E-01)
number of electron 294.0000050 magnetization 33.0500905
augmentation part -5.4199936 magnetization 10.7272362
Broyden mixing:
rms(total) = 0.15525E+01 rms(broyden)= 0.15525E+01
rms(prec ) = 0.16619E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6613
2.1816 1.7985 1.6364 1.6364 1.3609 1.0578 1.0578 0.8488 0.8488 0.7449
0.7449 0.5757 0.5757 0.6619 0.4791 0.4791 0.4842 0.4842 0.3922 0.3922
0.4101 0.3548 0.3548 0.2438 0.2438 0.2659 0.2659 0.1877 0.1877 0.2260
0.2260 0.2081 0.2081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 2588.43437707
-Hartree energ DENC = -13138.03447495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.02876339
PAW double counting = 34870986.72040236-34870345.68231457
entropy T*S EENTRO = 0.03891428
eigenvalues EBANDS = -1922.19991130
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 939.34161420 eV
energy without entropy = 939.30269991 energy(sigma->0) = 939.32864277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 4275
total energy-change (2. order) :-0.2150001E+01 (-0.7552918E-01)
number of electron 294.0000047 magnetization 32.2166577
augmentation part -5.3001659 magnetization 10.2649509
Broyden mixing:
rms(total) = 0.12815E+01 rms(broyden)= 0.12813E+01
rms(prec ) = 0.13795E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6745
2.7074 1.9147 1.9147 1.4979 1.1014 1.1014 0.8273 0.8273 0.7593 0.7593
0.8829 0.8829 0.6036 0.6036 0.5111 0.5111 0.4974 0.4974 0.3937 0.3937
0.3879 0.3503 0.3503 0.3106 0.3106 0.2440 0.2440 0.2834 0.1877 0.1877
0.2534 0.2155 0.2095 0.2095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 2588.43437707
-Hartree energ DENC = -13130.62765267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 204.58669415
PAW double counting = 34872779.50325336-34872138.32700872
entropy T*S EENTRO = 0.03752121
eigenvalues EBANDS = -1929.45142928
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 937.19161303 eV
energy without entropy = 937.15409182 energy(sigma->0) = 937.17910596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 4293
total energy-change (2. order) :-0.2762696E+01 (-0.2390125E+00)
number of electron 294.0000046 magnetization 32.2575646
augmentation part -4.9303517 magnetization 11.7740609
Broyden mixing:
rms(total) = 0.17666E+01 rms(broyden)= 0.17640E+01
rms(prec ) = 0.18034E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6518
2.6339 1.8434 1.8434 1.5448 1.1039 1.1039 0.8419 0.8419 0.8885 0.8885
0.7559 0.7559 0.6001 0.6001 0.5094 0.5094 0.4873 0.4873 0.3935 0.3935
0.3881 0.3498 0.3498 0.3094 0.3094 0.2441 0.2441 0.2809 0.1877 0.1877
0.2536 0.2152 0.2095 0.2095 0.0496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 2588.43437707
-Hartree energ DENC = -13128.50643631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 202.24019341
PAW double counting = 34881458.69899851-34880817.46439441
entropy T*S EENTRO = -0.05793709
eigenvalues EBANDS = -1931.95174189
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 934.42891719 eV
energy without entropy = 934.48685428 energy(sigma->0) = 934.44822956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 3798
total energy-change (2. order) : 0.5196196E+00 (-0.1934167E-01)
number of electron 294.0000047 magnetization 32.2569492
augmentation part -4.9481200 magnetization 11.6821718
Broyden mixing:
rms(total) = 0.16712E+01 rms(broyden)= 0.16711E+01
rms(prec ) = 0.17046E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6410
2.7054 1.8810 1.8810 1.5764 1.1044 1.1044 0.8665 0.8665 0.8380 0.8380
0.7564 0.7564 0.5997 0.5997 0.5129 0.5129 0.4724 0.4724 0.3935 0.3935
0.0840 0.3885 0.3483 0.3483 0.3115 0.3115 0.2440 0.2440 0.2801 0.1877
0.1877 0.2540 0.2150 0.2095 0.2095 0.1206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 2588.43437707
-Hartree energ DENC = -13128.78615469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 202.60625239
PAW double counting = 34878700.26637737-34878059.03866248
entropy T*S EENTRO = -0.06172424
eigenvalues EBANDS = -1931.50778654
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 934.94853679 eV
energy without entropy = 935.01026103 energy(sigma->0) = 934.96911154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------