./iterations/neb0_image09_iter12_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
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 2024.09.19 10:40:01
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 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 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (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 0.850 0.308 0.062- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.36
3 0.100 0.308 0.192- 4 2.35 1 2.38 22 2.38 10 2.38
4 0.100 0.384 0.318- 9 2.34 2 2.35 3 2.35 23 2.35
5 0.861 0.543 0.440- 51 1.64 6 2.37 27 2.38 18 2.38
6 0.103 0.538 0.305- 44 1.68 9 2.34 26 2.36 5 2.37
7 0.847 0.459 0.067- 13 2.34 16 2.35 9 2.36 30 2.37
8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.459 0.192- 4 2.34 6 2.34 7 2.36 28 2.37
10 0.096 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.345 0.657 0.520- 76 1.62 43 1.71 74 1.73 78 1.74 80 1.75
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.385 0.939- 7 2.34 35 2.35 1 2.36 15 2.36
14 0.100 0.310 0.695- 15 2.37 32 2.37 12 2.37 21 2.39
15 0.101 0.388 0.813- 13 2.36 33 2.36 14 2.37 20 2.39
16 0.853 0.538 0.951- 55 1.67 7 2.35 17 2.39 37 2.40
17 0.104 0.542 0.821- 48 1.62 20 2.39 16 2.39 36 2.40
18 0.852 0.465 0.560- 2 2.36 20 2.38 40 2.38 5 2.38
19 0.846 0.229 0.942- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.101 0.467 0.690- 38 2.38 18 2.38 17 2.39 15 2.39
21 0.096 0.231 0.815- 50 1.69 19 2.36 39 2.36 14 2.39
22 0.350 0.308 0.062- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.350 0.385 0.443- 32 2.35 25 2.35 4 2.35 38 2.36
24 0.600 0.308 0.192- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.601 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.349 0.540 0.435- 43 1.64 6 2.36 38 2.37 27 2.37
27 0.607 0.543 0.314- 52 1.68 26 2.37 5 2.38 30 2.39
28 0.355 0.459 0.069- 33 2.34 36 2.34 9 2.37 30 2.38
29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.38
30 0.602 0.462 0.201- 25 2.34 7 2.37 28 2.38 27 2.39
31 0.596 0.230 0.314- 54 1.69 8 2.37 29 2.37 24 2.38
32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.38
33 0.352 0.385 0.940- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.600 0.309 0.693- 35 2.36 32 2.37 12 2.37 41 2.39
35 0.600 0.387 0.812- 13 2.35 33 2.36 34 2.36 40 2.38
36 0.355 0.537 0.954- 47 1.67 28 2.34 37 2.39 17 2.40
37 0.601 0.542 0.818- 56 1.63 40 2.39 36 2.39 16 2.40
38 0.352 0.463 0.560- 23 2.36 26 2.37 40 2.38 20 2.38
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.602 0.465 0.690- 35 2.38 38 2.38 18 2.38 37 2.39
41 0.596 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.593 0.663 0.742- 75 1.59 77 1.60 56 1.66 74 1.68
43 0.322 0.590 0.530- 26 1.64 11 1.71
44 0.113 0.590 0.208- 59 1.01 6 1.68
45 0.335 0.178 0.540- 68 1.00 29 1.69
46 0.085 0.178 0.216- 61 1.00 10 1.69
47 0.364 0.590 0.047- 62 1.02 36 1.67
48 0.109 0.604 0.781- 63 1.00 17 1.62
49 0.335 0.178 0.041- 71 1.00 39 1.69
50 0.085 0.180 0.714- 65 1.01 21 1.69
51 0.874 0.591 0.541- 66 0.99 5 1.64
52 0.618 0.591 0.208- 67 1.01 27 1.68
53 0.835 0.179 0.541- 60 1.00 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.02 16 1.67
56 0.596 0.597 0.743- 37 1.63 42 1.66
57 0.835 0.178 0.041- 64 1.00 19 1.69
58 0.585 0.179 0.714- 72 1.01 41 1.69
59 0.013 0.594 0.149- 44 1.01
60 0.934 0.175 0.601- 53 1.00
61 0.184 0.174 0.156- 46 1.00
62 0.263 0.594 0.107- 47 1.02
63 0.108 0.627 0.706- 48 1.00
64 0.934 0.174 0.101- 57 1.00
65 0.185 0.176 0.654- 50 1.01
66 0.954 0.622 0.537- 51 0.99
67 0.515 0.596 0.150- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.684 0.175 0.156- 54 1.00
70 0.763 0.594 0.106- 55 1.02
71 0.434 0.174 0.101- 49 1.00
72 0.684 0.176 0.654- 58 1.01
73 0.442 0.753 0.647- 79 0.96
74 0.452 0.688 0.639- 42 1.68 11 1.73
75 0.790 0.681 0.722- 42 1.59
76 0.269 0.683 0.394- 11 1.62
77 0.540 0.680 0.878- 42 1.60
78 0.140 0.663 0.588- 11 1.74
79 0.437 0.790 0.662- 73 0.96
80 0.552 0.658 0.453- 11 1.75
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 .
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)
0.849583450 0.308089790 0.062310010
0.850280070 0.385396270 0.444227260
0.099522860 0.307744690 0.192307610
0.099776530 0.383673230 0.317592070
0.860730300 0.543161770 0.439555610
0.102958090 0.537725180 0.304581840
0.846779450 0.459291070 0.066777050
0.845980040 0.230146120 0.442245790
0.099286480 0.458702700 0.191878640
0.095689970 0.229343120 0.313600540
0.345038450 0.656792450 0.519946520
0.850333900 0.308384130 0.565139220
0.849368110 0.384867460 0.938946470
0.099887400 0.309791620 0.694866580
0.100824280 0.388491990 0.813233850
0.852796190 0.537720910 0.950800850
0.104375880 0.542393660 0.821014330
0.851520520 0.464510820 0.560006780
0.845977460 0.229387160 0.942474810
0.101461870 0.466673430 0.690167280
0.096149770 0.230633060 0.814934060
0.349699130 0.308127910 0.062476240
0.350397640 0.384654110 0.443333780
0.599727710 0.308365410 0.192328280
0.600818980 0.384399490 0.317857560
0.348903940 0.539885490 0.435477700
0.606592080 0.543208400 0.314084140
0.354631670 0.459022790 0.069254020
0.345493210 0.229738480 0.442135910
0.602292210 0.462019930 0.200935390
0.595805320 0.229915730 0.313896560
0.349069020 0.307880760 0.564885000
0.351680970 0.385019300 0.939605350
0.599554780 0.308835230 0.693494750
0.600436680 0.387019870 0.811875970
0.354515250 0.537216950 0.953672650
0.601186110 0.541720490 0.818499700
0.351645030 0.463084660 0.560433790
0.346211750 0.229415990 0.942655740
0.601605110 0.465115940 0.690402170
0.595991680 0.230130800 0.814617580
0.593462280 0.662563910 0.742107680
0.321770190 0.589783420 0.529727570
0.113243610 0.589633370 0.208289030
0.334849080 0.178102220 0.540211000
0.084574510 0.177577760 0.215934740
0.363679190 0.589669530 0.046710020
0.109410420 0.604121660 0.780883210
0.334908860 0.177924350 0.041050100
0.085095630 0.180125210 0.713805380
0.874423500 0.591091030 0.541018330
0.617918690 0.591382980 0.208211360
0.834581130 0.178662120 0.540707800
0.585057390 0.178256370 0.215903070
0.861993810 0.590312150 0.043520540
0.595545730 0.597140500 0.742742640
0.834896500 0.177897340 0.040870470
0.584767220 0.179349200 0.714255090
0.013172540 0.594459120 0.148614630
0.933726750 0.175394330 0.600911480
0.183553340 0.174035080 0.155811670
0.263411500 0.594235830 0.107147780
0.108143410 0.627312560 0.705825100
0.933871900 0.174246720 0.100990850
0.184599320 0.176240790 0.654048420
0.954178260 0.621605320 0.536509360
0.515427480 0.595855780 0.150324540
0.433803210 0.174770200 0.600512870
0.684043580 0.174608580 0.155806810
0.763314960 0.594369430 0.105726980
0.433922970 0.174412130 0.101167580
0.684088150 0.175813330 0.654231800
0.441698450 0.752733470 0.646734700
0.452269830 0.688168830 0.639273170
0.790109040 0.680873860 0.721691860
0.269313710 0.682718420 0.393705880
0.539729190 0.680251800 0.878250040
0.139993590 0.662868210 0.587596910
0.436679460 0.789863790 0.661998250
0.552234970 0.658305250 0.452893140
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
76 76
77 77
78 78
79 79
80 80
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 1 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.065247746 0.000000000 0.000000000 0.500000000 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
0.065247746 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
0.500000 0.000000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.065248 0.000000 0.000000 1.000000
0.000000 0.000000 0.046137 1.000000
0.065248 0.000000 0.046137 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 204
number of dos NEDOS = 301 number of ions NIONS = 80
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 272160
max r-space proj IRMAX = 2477 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 = 42 16 15 1 6
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 = 1 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 = 627.1 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
ROPT = -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.134E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 16.00 1.00 14.00 19.00
Ionic Valenz
ZVAL = 4.00 6.00 1.00 5.00 7.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32 0.75 0.72
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 326.0000 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 = 0.12E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 26.29 177.42
Fermi-wavevector in a.u.,A,eV,Ry = 0.879392 1.661811 10.521806 0.773331
Thomas-Fermi vector in A = 1.999610
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
non-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 41
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 0.250
0.06524775 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.04613712 0.250
0.06524775 0.00000000 0.04613712 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.50000000 0.250
0.50000000 0.00000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.84958345 0.30808979 0.06231001
0.85028007 0.38539627 0.44422726
0.09952286 0.30774469 0.19230761
0.09977653 0.38367323 0.31759207
0.86073030 0.54316177 0.43955561
0.10295809 0.53772518 0.30458184
0.84677945 0.45929107 0.06677705
0.84598004 0.23014612 0.44224579
0.09928648 0.45870270 0.19187864
0.09568997 0.22934312 0.31360054
0.34503845 0.65679245 0.51994652
0.85033390 0.30838413 0.56513922
0.84936811 0.38486746 0.93894647
0.09988740 0.30979162 0.69486658
0.10082428 0.38849199 0.81323385
0.85279619 0.53772091 0.95080085
0.10437588 0.54239366 0.82101433
0.85152052 0.46451082 0.56000678
0.84597746 0.22938716 0.94247481
0.10146187 0.46667343 0.69016728
0.09614977 0.23063306 0.81493406
0.34969913 0.30812791 0.06247624
0.35039764 0.38465411 0.44333378
0.59972771 0.30836541 0.19232828
0.60081898 0.38439949 0.31785756
0.34890394 0.53988549 0.43547770
0.60659208 0.54320840 0.31408414
0.35463167 0.45902279 0.06925402
0.34549321 0.22973848 0.44213591
0.60229221 0.46201993 0.20093539
0.59580532 0.22991573 0.31389656
0.34906902 0.30788076 0.56488500
0.35168097 0.38501930 0.93960535
0.59955478 0.30883523 0.69349475
0.60043668 0.38701987 0.81187597
0.35451525 0.53721695 0.95367265
0.60118611 0.54172049 0.81849970
0.35164503 0.46308466 0.56043379
0.34621175 0.22941599 0.94265574
0.60160511 0.46511594 0.69040217
0.59599168 0.23013080 0.81461758
0.59346228 0.66256391 0.74210768
0.32177019 0.58978342 0.52972757
0.11324361 0.58963337 0.20828903
0.33484908 0.17810222 0.54021100
0.08457451 0.17757776 0.21593474
0.36367919 0.58966953 0.04671002
0.10941042 0.60412166 0.78088321
0.33490886 0.17792435 0.04105010
0.08509563 0.18012521 0.71380538
0.87442350 0.59109103 0.54101833
0.61791869 0.59138298 0.20821136
0.83458113 0.17866212 0.54070780
0.58505739 0.17825637 0.21590307
0.86199381 0.59031215 0.04352054
0.59554573 0.59714050 0.74274264
0.83489650 0.17789734 0.04087047
0.58476722 0.17934920 0.71425509
0.01317254 0.59445912 0.14861463
0.93372675 0.17539433 0.60091148
0.18355334 0.17403508 0.15581167
0.26341150 0.59423583 0.10714778
0.10814341 0.62731256 0.70582510
0.93387190 0.17424672 0.10099085
0.18459932 0.17624079 0.65404842
0.95417826 0.62160532 0.53650936
0.51542748 0.59585578 0.15032454
0.43380321 0.17477020 0.60051287
0.68404358 0.17460858 0.15580681
0.76331496 0.59436943 0.10572698
0.43392297 0.17441213 0.10116758
0.68408815 0.17581333 0.65423180
0.44169845 0.75273347 0.64673470
0.45226983 0.68816883 0.63927317
0.79010904 0.68087386 0.72169186
0.26931371 0.68271842 0.39370588
0.53972919 0.68025180 0.87825004
0.13999359 0.66286821 0.58759691
0.43667946 0.78986379 0.66199825
0.55223497 0.65830525 0.45289314
position of ions in cartesian coordinates (Angst):
6.51044294 7.80274364 0.67526978
6.51578120 9.76062301 4.81420632
0.76265363 7.79400357 2.08408757
0.76459753 9.71698496 3.44182784
6.59586236 13.75622362 4.76357843
0.78897814 13.61853545 3.30083259
6.48895560 11.63209750 0.72368025
6.48282964 5.82872666 4.79273261
0.76084222 11.61719632 2.07943871
0.73328181 5.80838973 3.39857059
2.64406415 16.63405695 5.63479562
6.51619371 7.81019815 6.12456066
6.50879276 9.74723027 10.17560702
0.76544713 7.84584453 7.53044979
0.77262654 9.83902584 8.81322667
6.53506248 13.61842731 10.30407602
0.79984281 13.73677031 8.89754576
6.52528690 11.76429393 6.06893908
6.48280987 5.80950509 10.21384456
0.77751246 11.81906462 7.47952226
0.73680530 5.84105900 8.83165229
2.67977940 7.80370907 0.67707126
2.68513216 9.74182692 4.80452344
4.59577341 7.80972405 2.08431158
4.60413593 9.73537836 3.44470502
2.67368578 13.67324790 4.71938506
4.64837577 13.75740458 3.40381149
2.71757795 11.62530298 0.75052382
2.64754902 5.81840269 4.79154181
4.61542543 11.70120915 2.17758906
4.56571575 5.82289176 3.40177863
2.67495081 7.79744970 6.12180562
2.69496644 9.75107580 10.18274748
4.59444823 7.82162280 7.51558291
4.60120632 9.80174263 8.79851097
2.71668581 13.60566392 10.33519846
4.60694928 13.71972147 8.87029406
2.69469103 11.72817472 6.07356670
2.65305526 5.81023525 10.21580534
4.61016012 11.77961932 7.48206782
4.56714384 5.82833867 8.82822252
4.54776080 16.78022610 8.04241388
2.46575714 14.93697285 5.74079541
0.86779711 14.93317266 2.25728237
2.56598198 4.51065244 5.85440706
0.64810293 4.49736987 2.34014092
2.78691000 14.93408845 0.50620863
0.83842299 15.30010599 8.46263438
2.56644009 4.50614767 0.44487061
0.65209632 4.56188709 7.73569449
6.70079472 14.97008964 5.86315631
4.73517271 14.97748363 2.25644064
6.39547866 4.52483258 5.85979101
4.48335329 4.51455648 2.33979770
6.60554477 14.95036357 0.47164341
4.56372648 15.12329973 8.04929510
6.39789537 4.50546361 0.44292391
4.48112968 4.54223371 7.74056812
0.10094249 15.05539056 1.61057539
7.15524146 4.44207188 6.51223395
1.40658760 4.40764724 1.68857158
2.01854867 15.04973548 1.16118835
0.82871377 15.88744336 7.64921012
7.15635376 4.41300728 1.09446410
1.41460305 4.46350950 7.08809278
7.31196342 15.74290066 5.81429143
3.94977232 15.09076266 1.62910612
3.32427738 4.42626504 6.50791411
5.24189436 4.42217182 1.68851891
5.84935887 15.05311906 1.14579077
3.32519511 4.41719649 1.09637937
5.24223590 4.45268356 7.09008012
3.38477939 19.06387841 7.00883209
3.46578893 17.42870142 6.92796955
6.05468458 17.24394755 7.82116233
2.06377789 17.29066325 4.26669299
4.13599876 17.22819314 9.51782403
1.07278488 16.78793286 6.36794049
3.34631837 20.00424832 7.17424715
4.23183180 16.67237042 4.90812071
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 38132
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 38184
maximum and minimum number of plane-waves per node : 38281 38132
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 810229. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9214. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. 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 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2364
Maximum index for augmentation-charges 4214 (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 : 1704
total energy-change (2. order) : 0.2096997E+04 (-0.1161140E+05)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24226.88986939
-Hartree energ DENC = -38402.00815501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.28582613
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00129560
eigenvalues EBANDS = -538.25653862
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2096.99705918 eV
energy without entropy = 2096.99835478 energy(sigma->0) = 2096.99749105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.2239250E+04 (-0.2149837E+04)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24226.88986939
-Hartree energ DENC = -38402.00815501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.28582613
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.02120696
eigenvalues EBANDS = -2777.52950688
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.25340652 eV
energy without entropy = -142.27461348 energy(sigma->0) = -142.26047550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.3238790E+03 (-0.3204813E+03)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24226.88986939
-Hartree energ DENC = -38402.00815501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.28582613
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01458963
eigenvalues EBANDS = -3101.37268611
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.13238234 eV
energy without entropy = -466.11779271 energy(sigma->0) = -466.12751913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.1286580E+02 (-0.1281578E+02)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24226.88986939
-Hartree energ DENC = -38402.00815501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.28582613
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01566975
eigenvalues EBANDS = -3114.23740183
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.99817818 eV
energy without entropy = -478.98250843 energy(sigma->0) = -478.99295493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.4491413E+00 (-0.4489185E+00)
number of electron 325.9999920 magnetization
augmentation part 12.2064338 magnetization
Broyden mixing:
rms(total) = 0.42670E+01 rms(broyden)= 0.42637E+01
rms(prec ) = 0.44518E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24226.88986939
-Hartree energ DENC = -38402.00815501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.28582613
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01570384
eigenvalues EBANDS = -3114.68650899
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.44731943 eV
energy without entropy = -479.43161559 energy(sigma->0) = -479.44208482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.3212282E+02 (-0.1432872E+02)
number of electron 325.9999923 magnetization
augmentation part 9.4347454 magnetization
Broyden mixing:
rms(total) = 0.27019E+01 rms(broyden)= 0.26999E+01
rms(prec ) = 0.27611E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9079
0.9079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24226.88986939
-Hartree energ DENC = -38807.15040289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.51388136
PAW double counting = 19884.31218567 -19215.33088080
entropy T*S EENTRO = 0.00759139
eigenvalues EBANDS = -2697.44861399
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.32449565 eV
energy without entropy = -447.33208705 energy(sigma->0) = -447.32702612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.1307282E+01 (-0.6611899E+01)
number of electron 325.9999948 magnetization
augmentation part 9.1098365 magnetization
Broyden mixing:
rms(total) = 0.13554E+01 rms(broyden)= 0.13536E+01
rms(prec ) = 0.14226E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9980
1.1983 0.7976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24226.88986939
-Hartree energ DENC = -38860.24577973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.49079785
PAW double counting = 26833.84765042 -26164.87932472
entropy T*S EENTRO = -0.01008205
eigenvalues EBANDS = -2649.60678337
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.63177799 eV
energy without entropy = -448.62169594 energy(sigma->0) = -448.62841731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2496
total energy-change (2. order) : 0.2061416E+01 (-0.7844230E+00)
number of electron 325.9999926 magnetization
augmentation part 9.0111597 magnetization
Broyden mixing:
rms(total) = 0.99707E+00 rms(broyden)= 0.99461E+00
rms(prec ) = 0.10771E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0208
1.2827 1.2827 0.4971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24226.88986939
-Hartree energ DENC = -38868.83552431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.07934851
PAW double counting = 30775.13209717 -30105.78425259
entropy T*S EENTRO = 0.02123010
eigenvalues EBANDS = -2641.95500459
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.57036212 eV
energy without entropy = -446.59159221 energy(sigma->0) = -446.57743882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.2637977E+00 (-0.2083641E+01)
number of electron 325.9999945 magnetization
augmentation part 9.4234962 magnetization
Broyden mixing:
rms(total) = 0.55585E+00 rms(broyden)= 0.55164E+00
rms(prec ) = 0.64050E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1473
2.2436 0.9654 0.9654 0.4148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24226.88986939
-Hartree energ DENC = -38885.13413000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.35864122
PAW double counting = 32820.95810072 -32151.41278874
entropy T*S EENTRO = -0.00861955
eigenvalues EBANDS = -2627.36710708
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.83415983 eV
energy without entropy = -446.82554028 energy(sigma->0) = -446.83128665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2264
total energy-change (2. order) : 0.9544293E+00 (-0.9380831E-01)
number of electron 325.9999930 magnetization
augmentation part 9.1976301 magnetization
Broyden mixing:
rms(total) = 0.29255E+00 rms(broyden)= 0.28971E+00
rms(prec ) = 0.32207E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1257
2.3032 1.0541 1.0541 0.8319 0.3850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24226.88986939
-Hartree energ DENC = -38917.04554104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.51097898
PAW double counting = 34978.68938351 -34309.40331054
entropy T*S EENTRO = -0.04609331
eigenvalues EBANDS = -2597.35689168
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.87973050 eV
energy without entropy = -445.83363718 energy(sigma->0) = -445.86436606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.2897278E-01 (-0.1473112E+00)
number of electron 325.9999944 magnetization
augmentation part 9.2937168 magnetization
Broyden mixing:
rms(total) = 0.28633E+00 rms(broyden)= 0.28421E+00
rms(prec ) = 0.33426E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0722
2.2772 1.4030 0.9483 0.9483 0.5068 0.3495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24226.88986939
-Hartree energ DENC = -38921.16149412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.91239373
PAW double counting = 35033.92664476 -34364.59729270
entropy T*S EENTRO = -0.04141589
eigenvalues EBANDS = -2593.71928266
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.90870328 eV
energy without entropy = -445.86728739 energy(sigma->0) = -445.89489798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.1493551E-01 (-0.1256526E+00)
number of electron 325.9999932 magnetization
augmentation part 9.1385028 magnetization
Broyden mixing:
rms(total) = 0.27417E+00 rms(broyden)= 0.27179E+00
rms(prec ) = 0.30728E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1510
2.2348 2.2348 0.9116 0.9116 0.9337 0.5011 0.3297
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24226.88986939
-Hartree energ DENC = -38919.74057669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.01830503
PAW double counting = 34958.91125803 -34289.54297257
entropy T*S EENTRO = -0.04893619
eigenvalues EBANDS = -2595.26258898
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.89376777 eV
energy without entropy = -445.84483158 energy(sigma->0) = -445.87745571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2264
total energy-change (2. order) :-0.4286629E-01 (-0.1438745E+00)
number of electron 325.9999945 magnetization
augmentation part 9.3204588 magnetization
Broyden mixing:
rms(total) = 0.35886E+00 rms(broyden)= 0.35661E+00
rms(prec ) = 0.41380E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1151
2.3868 2.3868 0.9074 0.9074 0.7953 0.7953 0.4388 0.3028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24226.88986939
-Hartree energ DENC = -38918.83295544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.86708083
PAW double counting = 34681.37513106 -34011.88279789
entropy T*S EENTRO = -0.02731140
eigenvalues EBANDS = -2596.20752481
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.93663407 eV
energy without entropy = -445.90932266 energy(sigma->0) = -445.92753027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.8709020E-01 (-0.3540262E-01)
number of electron 325.9999937 magnetization
augmentation part 9.2300548 magnetization
Broyden mixing:
rms(total) = 0.42662E-01 rms(broyden)= 0.38259E-01
rms(prec ) = 0.46347E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1260
2.5114 2.5114 1.0408 0.9396 0.9396 0.7315 0.7315 0.4283 0.2994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24226.88986939
-Hartree energ DENC = -38918.07661903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95265529
PAW double counting = 34638.20838851 -33968.71408291
entropy T*S EENTRO = -0.07114322
eigenvalues EBANDS = -2596.92048610
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.84954387 eV
energy without entropy = -445.77840065 energy(sigma->0) = -445.82582946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1493968E-01 (-0.4684899E-02)
number of electron 325.9999934 magnetization
augmentation part 9.1974320 magnetization
Broyden mixing:
rms(total) = 0.11153E+00 rms(broyden)= 0.11062E+00
rms(prec ) = 0.12693E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0913
2.5905 2.5905 1.1488 0.8652 0.8652 0.7864 0.7864 0.5029 0.4735 0.3038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24226.88986939
-Hartree energ DENC = -38917.78246108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98656786
PAW double counting = 34612.73666818 -33943.22754975
entropy T*S EENTRO = -0.06923634
eigenvalues EBANDS = -2597.28021601
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.86448355 eV
energy without entropy = -445.79524721 energy(sigma->0) = -445.84140477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) : 0.5209857E-02 (-0.1132130E-02)
number of electron 325.9999936 magnetization
augmentation part 9.2174322 magnetization
Broyden mixing:
rms(total) = 0.37895E-01 rms(broyden)= 0.37772E-01
rms(prec ) = 0.43293E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0919
2.7784 2.4369 1.2817 0.9752 0.9752 0.9322 0.6713 0.6713 0.5568 0.4304
0.3020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24226.88986939
-Hartree energ DENC = -38917.82848453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.99911749
PAW double counting = 34583.70573413 -33914.18713815
entropy T*S EENTRO = -0.07349316
eigenvalues EBANDS = -2597.24675307
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.85927369 eV
energy without entropy = -445.78578053 energy(sigma->0) = -445.83477597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1607442E-02 (-0.2174969E-03)
number of electron 325.9999936 magnetization
augmentation part 9.2203734 magnetization
Broyden mixing:
rms(total) = 0.21973E-01 rms(broyden)= 0.21918E-01
rms(prec ) = 0.25771E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1280
2.8408 2.2481 2.2481 0.9427 0.9427 0.7962 0.7962 0.7459 0.6144 0.6144
0.4433 0.3026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24226.88986939
-Hartree energ DENC = -38917.92913124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.02627023
PAW double counting = 34576.83412360 -33907.31538643
entropy T*S EENTRO = -0.07416254
eigenvalues EBANDS = -2597.17433836
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.86088113 eV
energy without entropy = -445.78671860 energy(sigma->0) = -445.83616029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.2901427E-02 (-0.2086780E-03)
number of electron 325.9999937 magnetization
augmentation part 9.2298333 magnetization
Broyden mixing:
rms(total) = 0.22035E-01 rms(broyden)= 0.21744E-01
rms(prec ) = 0.25836E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1619
3.1204 2.3345 2.3345 0.9041 0.9041 0.9806 0.9806 0.8147 0.8147 0.5854
0.5854 0.4426 0.3026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24226.88986939
-Hartree energ DENC = -38918.07660623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.04972412
PAW double counting = 34580.33459355 -33910.82387299
entropy T*S EENTRO = -0.07549023
eigenvalues EBANDS = -2597.04387438
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.86378256 eV
energy without entropy = -445.78829233 energy(sigma->0) = -445.83861915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.1721631E-02 (-0.6287256E-04)
number of electron 325.9999937 magnetization
augmentation part 9.2273341 magnetization
Broyden mixing:
rms(total) = 0.90911E-02 rms(broyden)= 0.90816E-02
rms(prec ) = 0.11121E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1875
3.1992 2.4405 2.4405 1.1600 1.1600 0.9663 0.9663 0.7933 0.7933 0.7488
0.6058 0.6058 0.4431 0.3026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24226.88986939
-Hartree energ DENC = -38917.57058153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03760021
PAW double counting = 34561.37341497 -33891.85959655
entropy T*S EENTRO = -0.07532977
eigenvalues EBANDS = -2597.54275513
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.86550419 eV
energy without entropy = -445.79017442 energy(sigma->0) = -445.84039427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.1960532E-02 (-0.8206078E-04)
number of electron 325.9999936 magnetization
augmentation part 9.2276187 magnetization
Broyden mixing:
rms(total) = 0.39183E-02 rms(broyden)= 0.38488E-02
rms(prec ) = 0.45950E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2350
3.9062 2.3541 2.3541 1.4798 1.0974 1.0974 0.9680 0.9680 0.8043 0.8043
0.7149 0.6156 0.6156 0.4427 0.3026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24226.88986939
-Hartree energ DENC = -38917.15319305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.02833709
PAW double counting = 34560.30574693 -33890.79204587
entropy T*S EENTRO = -0.07477932
eigenvalues EBANDS = -2597.95327410
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.86746472 eV
energy without entropy = -445.79268540 energy(sigma->0) = -445.84253828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.1166808E-02 (-0.2427424E-04)
number of electron 325.9999936 magnetization
augmentation part 9.2242108 magnetization
Broyden mixing:
rms(total) = 0.82937E-02 rms(broyden)= 0.82504E-02
rms(prec ) = 0.94875E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2989
4.1325 2.4180 2.4180 2.4093 1.0870 1.0870 1.0762 1.0762 0.8013 0.8013
0.7501 0.7501 0.6153 0.6153 0.4428 0.3026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24226.88986939
-Hartree energ DENC = -38917.12192241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03909270
PAW double counting = 34563.10359749 -33893.59096283
entropy T*S EENTRO = -0.07459652
eigenvalues EBANDS = -2597.99558356
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.86863153 eV
energy without entropy = -445.79403501 energy(sigma->0) = -445.84376602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.6966630E-03 (-0.1986545E-04)
number of electron 325.9999936 magnetization
augmentation part 9.2256100 magnetization
Broyden mixing:
rms(total) = 0.16222E-02 rms(broyden)= 0.15463E-02
rms(prec ) = 0.18466E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3532
5.2758 3.0356 2.2105 2.2105 1.0343 1.0343 0.9690 0.9690 0.9704 0.9704
0.8245 0.8245 0.6696 0.6299 0.6299 0.4428 0.3026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24226.88986939
-Hartree energ DENC = -38917.01555442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03719963
PAW double counting = 34571.74784592 -33902.23394856
entropy T*S EENTRO = -0.07469197
eigenvalues EBANDS = -2598.10192240
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.86932819 eV
energy without entropy = -445.79463623 energy(sigma->0) = -445.84443087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) :-0.3280978E-03 (-0.5241236E-05)
number of electron 325.9999936 magnetization
augmentation part 9.2265883 magnetization
Broyden mixing:
rms(total) = 0.38618E-02 rms(broyden)= 0.38467E-02
rms(prec ) = 0.43961E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3916
5.9645 2.9330 2.2426 2.2426 1.1801 1.1801 1.0671 1.0671 1.0466 1.0466
0.8008 0.8008 0.3026 0.4428 0.7452 0.7452 0.6202 0.6202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24226.88986939
-Hartree energ DENC = -38916.93294642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03508708
PAW double counting = 34571.52542902 -33902.01230798
entropy T*S EENTRO = -0.07486475
eigenvalues EBANDS = -2598.18179683
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.86965629 eV
energy without entropy = -445.79479154 energy(sigma->0) = -445.84470137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) :-0.1537122E-03 (-0.4060821E-05)
number of electron 325.9999936 magnetization
augmentation part 9.2264984 magnetization
Broyden mixing:
rms(total) = 0.24926E-02 rms(broyden)= 0.24919E-02
rms(prec ) = 0.28476E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3756
6.1333 3.0830 2.2136 2.2136 1.3077 1.3077 1.0035 1.0035 0.9424 0.9424
0.8148 0.8148 0.3026 0.8841 0.4428 0.7410 0.7410 0.6224 0.6224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24226.88986939
-Hartree energ DENC = -38916.86171997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03294281
PAW double counting = 34569.62382610 -33900.11045162
entropy T*S EENTRO = -0.07492764
eigenvalues EBANDS = -2598.25122328
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.86981000 eV
energy without entropy = -445.79488236 energy(sigma->0) = -445.84483412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.7432248E-04 (-0.1574193E-05)
number of electron 325.9999936 magnetization
augmentation part 9.2256533 magnetization
Broyden mixing:
rms(total) = 0.11018E-02 rms(broyden)= 0.10701E-02
rms(prec ) = 0.12484E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4460
6.8695 2.9023 2.4144 2.4144 1.9170 1.0963 1.0963 1.1257 1.1257 0.9953
0.9953 0.8062 0.8062 0.3026 0.8416 0.8416 0.4428 0.6248 0.6248 0.6765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24226.88986939
-Hartree energ DENC = -38916.84503802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03309920
PAW double counting = 34570.88647744 -33901.37272216
entropy T*S EENTRO = -0.07482807
eigenvalues EBANDS = -2598.26861630
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.86988433 eV
energy without entropy = -445.79505625 energy(sigma->0) = -445.84494164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1328
total energy-change (2. order) :-0.9631557E-04 (-0.1894387E-05)
number of electron 325.9999936 magnetization
augmentation part 9.2258507 magnetization
Broyden mixing:
rms(total) = 0.53963E-03 rms(broyden)= 0.53782E-03
rms(prec ) = 0.58081E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4584
7.2549 3.3289 2.5905 2.0490 2.0490 1.2784 1.2784 0.9873 0.9873 0.9848
0.9848 0.3026 0.8068 0.8068 0.8771 0.8771 0.4428 0.8096 0.6248 0.6248
0.6803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24226.88986939
-Hartree energ DENC = -38916.83472921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03367062
PAW double counting = 34570.90480780 -33901.39033608
entropy T*S EENTRO = -0.07483725
eigenvalues EBANDS = -2598.28030012
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.86998064 eV
energy without entropy = -445.79514339 energy(sigma->0) = -445.84503489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.3547848E-04 (-0.3650924E-06)
number of electron 325.9999936 magnetization
augmentation part 9.2256123 magnetization
Broyden mixing:
rms(total) = 0.78865E-03 rms(broyden)= 0.78665E-03
rms(prec ) = 0.90004E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4640
7.5623 3.2333 2.7849 2.3164 1.8203 1.2863 1.2863 1.0135 1.0135 1.0307
1.0307 0.9767 0.9767 0.8039 0.8039 0.3026 0.4428 0.8048 0.8048 0.6241
0.6241 0.6643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24226.88986939
-Hartree energ DENC = -38916.82908464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03420871
PAW double counting = 34571.31682948 -33901.80296723
entropy T*S EENTRO = -0.07480459
eigenvalues EBANDS = -2598.28594144
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.87001612 eV
energy without entropy = -445.79521153 energy(sigma->0) = -445.84508126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1758429E-04 (-0.3988248E-06)
number of electron 325.9999936 magnetization
augmentation part 9.2257236 magnetization
Broyden mixing:
rms(total) = 0.31322E-03 rms(broyden)= 0.31166E-03
rms(prec ) = 0.35224E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4735
7.6236 3.5417 2.8523 2.4424 1.6248 1.6248 0.9964 0.9964 1.1933 1.1933
0.9874 0.9874 0.3026 0.8070 0.8070 0.4428 0.9314 0.9314 0.8444 0.8444
0.6245 0.6245 0.6677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24226.88986939
-Hartree energ DENC = -38916.81738310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03384957
PAW double counting = 34570.56820162 -33901.05449377
entropy T*S EENTRO = -0.07482135
eigenvalues EBANDS = -2598.29713028
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.87003371 eV
energy without entropy = -445.79521236 energy(sigma->0) = -445.84509326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) :-0.1727474E-04 (-0.1240761E-06)
number of electron 325.9999936 magnetization
augmentation part 9.2258855 magnetization
Broyden mixing:
rms(total) = 0.20039E-03 rms(broyden)= 0.19719E-03
rms(prec ) = 0.22288E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5032
7.7623 3.7063 3.0916 2.6104 1.9518 1.5709 1.2855 1.2855 0.9854 0.9854
1.0415 1.0415 0.9848 0.9848 0.8064 0.8064 0.3026 0.8486 0.8486 0.4428
0.8147 0.6246 0.6246 0.6697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24226.88986939
-Hartree energ DENC = -38916.79927912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03325278
PAW double counting = 34570.29023209 -33900.77618034
entropy T*S EENTRO = -0.07483530
eigenvalues EBANDS = -2598.31498469
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.87005098 eV
energy without entropy = -445.79521568 energy(sigma->0) = -445.84510588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.9112162E-05 (-0.8345114E-07)
number of electron 325.9999936 magnetization
augmentation part 9.2258855 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24226.88986939
-Hartree energ DENC = -38916.79563430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03354733
PAW double counting = 34570.43642371 -33900.92239700
entropy T*S EENTRO = -0.07484435
eigenvalues EBANDS = -2598.31889909
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.87006009 eV
energy without entropy = -445.79521575 energy(sigma->0) = -445.84511198
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201 0.7089 0.7167
(the norm of the test charge is 1.0000)
1 -89.9080 2 -89.9106 3 -89.9029 4 -89.8955 5 -90.0169
6 -90.0172 7 -89.7788 8 -90.2562 9 -89.7692 10 -90.2484
11 -89.8860 12 -89.8766 13 -89.9156 14 -89.9090 15 -90.0006
16 -90.2083 17 -90.1884 18 -89.8895 19 -90.2393 20 -89.9496
21 -90.2548 22 -89.9089 23 -89.9115 24 -89.9089 25 -89.8801
26 -89.9715 27 -90.1231 28 -89.7822 29 -90.2557 30 -89.8070
31 -90.2532 32 -89.8741 33 -89.9259 34 -89.8891 35 -89.9588
36 -90.1918 37 -90.3166 38 -89.8905 39 -90.2403 40 -89.9535
41 -90.2517 42 -90.0770 43 -76.1318 44 -76.8091 45 -77.0256
46 -77.0282 47 -76.7779 48 -76.2036 49 -77.0309 50 -77.0360
51 -76.3191 52 -76.8012 53 -77.0227 54 -77.0299 55 -76.7995
56 -76.5948 57 -77.0314 58 -77.0249 59 -39.9972 60 -40.3404
61 -40.3672 62 -39.8750 63 -39.4225 64 -40.3638 65 -40.3397
66 -39.9294 67 -39.9528 68 -40.3479 69 -40.3650 70 -39.8662
71 -40.3663 72 -40.3336 73 -37.8880 74 -68.0443 75 -80.3307
76 -79.4557 77 -80.2979 78 -79.9885 79 -77.9098 80 -79.1676
E-fermi : -0.9401 XC(G=0): -5.5269 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.7557 2.00000
2 -24.2497 2.00000
3 -24.2135 2.00000
4 -23.5311 2.00000
5 -22.8111 2.00000
6 -22.2871 2.00000
7 -21.7676 2.00000
8 -21.7244 2.00000
9 -21.6381 2.00000
10 -21.2393 2.00000
11 -21.2382 2.00000
12 -21.2362 2.00000
13 -21.2303 2.00000
14 -21.0514 2.00000
15 -21.0038 2.00000
16 -20.8005 2.00000
17 -20.7401 2.00000
18 -20.6226 2.00000
19 -20.5469 2.00000
20 -20.4436 2.00000
21 -20.2703 2.00000
22 -20.0826 2.00000
23 -14.9715 2.00000
24 -12.4162 2.00000
25 -11.7241 2.00000
26 -11.4137 2.00000
27 -11.3441 2.00000
28 -10.9893 2.00000
29 -10.9244 2.00000
30 -10.7903 2.00000
31 -10.6139 2.00000
32 -10.4635 2.00000
33 -10.4560 2.00000
34 -10.3480 2.00000
35 -10.3337 2.00000
36 -10.2313 2.00000
37 -10.1540 2.00000
38 -10.1047 2.00000
39 -10.0947 2.00000
40 -10.0367 2.00000
41 -9.7239 2.00000
42 -9.6940 2.00000
43 -9.6720 2.00000
44 -9.6077 2.00000
45 -9.5351 2.00000
46 -9.3591 2.00000
47 -9.2436 2.00000
48 -9.2167 2.00000
49 -9.0771 2.00000
50 -8.8825 2.00000
51 -8.8664 2.00000
52 -8.7248 2.00000
53 -8.6821 2.00000
54 -8.5233 2.00000
55 -8.3429 2.00000
56 -8.1356 2.00000
57 -7.9124 2.00000
58 -7.8762 2.00000
59 -7.8071 2.00000
60 -7.7651 2.00000
61 -7.6977 2.00000
62 -7.6279 2.00000
63 -7.5161 2.00000
64 -7.3328 2.00000
65 -7.1713 2.00000
66 -7.0624 2.00000
67 -7.0128 2.00000
68 -6.9627 2.00000
69 -6.9044 2.00000
70 -6.9001 2.00000
71 -6.8129 2.00000
72 -6.6899 2.00000
73 -6.6291 2.00000
74 -6.5392 2.00000
75 -6.4173 2.00000
76 -6.3160 2.00000
77 -6.3026 2.00000
78 -6.2785 2.00000
79 -6.1591 2.00000
80 -6.0417 2.00000
81 -5.8872 2.00000
82 -5.8617 2.00000
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84 -5.7524 2.00000
85 -5.6333 2.00000
86 -5.6060 2.00000
87 -5.5548 2.00000
88 -5.5311 2.00000
89 -5.4880 2.00000
90 -5.2216 2.00000
91 -5.1774 2.00000
92 -5.0937 2.00000
93 -5.0781 2.00000
94 -5.0530 2.00000
95 -5.0492 2.00000
96 -5.0283 2.00000
97 -4.9467 2.00000
98 -4.8491 2.00000
99 -4.8023 2.00000
100 -4.7816 2.00000
101 -4.7707 2.00000
102 -4.7326 2.00000
103 -4.7048 2.00000
104 -4.6797 2.00000
105 -4.6560 2.00000
106 -4.6049 2.00000
107 -4.5936 2.00000
108 -4.5165 2.00000
109 -4.4842 2.00000
110 -4.4788 2.00000
111 -4.4150 2.00000
112 -4.3089 2.00000
113 -4.2911 2.00000
114 -4.2207 2.00000
115 -4.1804 2.00000
116 -4.1718 2.00000
117 -4.1452 2.00000
118 -4.1321 2.00000
119 -4.0611 2.00000
120 -3.9887 2.00000
121 -3.9557 2.00000
122 -3.8605 2.00000
123 -3.8143 2.00000
124 -3.7836 2.00000
125 -3.7063 2.00000
126 -3.7000 2.00000
127 -3.6205 2.00000
128 -3.5964 2.00000
129 -3.5426 2.00000
130 -3.5232 2.00000
131 -3.5077 2.00000
132 -3.4575 2.00000
133 -3.4417 2.00000
134 -3.3366 2.00000
135 -3.2329 2.00000
136 -3.2004 2.00000
137 -2.9135 2.00000
138 -2.6742 2.00000
139 -2.6567 2.00000
140 -2.5950 2.00000
141 -2.4814 2.00000
142 -2.4092 2.00000
143 -2.3883 2.00000
144 -2.3505 2.00000
145 -2.3471 2.00000
146 -2.2976 2.00000
147 -2.2792 2.00000
148 -2.2699 2.00000
149 -2.2346 2.00000
150 -2.1561 2.00000
151 -2.1243 2.00000
152 -2.0874 2.00000
153 -2.0758 2.00000
154 -2.0186 2.00000
155 -2.0052 2.00000
156 -1.9040 2.00000
157 -1.8479 2.00000
158 -1.7753 2.00000
159 -1.6466 2.00001
160 -1.5000 2.00055
161 -1.1002 1.98039
162 -0.9792 1.32403
163 -0.9540 1.11728
164 -0.6468 -0.05824
165 0.2529 -0.00000
166 0.5755 -0.00000
167 0.5841 -0.00000
168 0.6459 -0.00000
169 0.6500 -0.00000
170 0.6575 -0.00000
171 0.8261 -0.00000
172 0.8668 -0.00000
173 0.9127 -0.00000
174 0.9278 -0.00000
175 1.0408 -0.00000
176 1.1240 -0.00000
177 1.1823 -0.00000
178 1.3100 -0.00000
179 1.5470 -0.00000
180 1.5629 -0.00000
181 1.6555 -0.00000
182 1.6717 -0.00000
183 2.0025 -0.00000
184 2.0203 -0.00000
185 2.0808 -0.00000
186 2.1604 -0.00000
187 2.1992 -0.00000
188 2.2524 -0.00000
189 2.3390 -0.00000
190 2.3758 -0.00000
191 2.4150 -0.00000
192 2.4287 -0.00000
193 2.4726 -0.00000
194 2.5060 -0.00000
195 2.5647 -0.00000
196 2.7295 -0.00000
197 2.7494 -0.00000
198 2.8079 -0.00000
199 2.9439 -0.00000
200 3.0196 -0.00000
201 3.1124 -0.00000
202 3.1189 -0.00000
203 3.1415 -0.00000
204 3.1766 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.7544 2.00000
2 -24.2493 2.00000
3 -24.2133 2.00000
4 -23.5314 2.00000
5 -22.8098 2.00000
6 -22.2861 2.00000
7 -21.6116 2.00000
8 -21.6088 2.00000
9 -21.5783 2.00000
10 -21.5759 2.00000
11 -21.4676 2.00000
12 -21.4498 2.00000
13 -20.9207 2.00000
14 -20.9184 2.00000
15 -20.8812 2.00000
16 -20.8786 2.00000
17 -20.6287 2.00000
18 -20.6176 2.00000
19 -20.5959 2.00000
20 -20.5406 2.00000
21 -20.2732 2.00000
22 -20.0826 2.00000
23 -14.9704 2.00000
24 -11.8850 2.00000
25 -11.8836 2.00000
26 -11.2465 2.00000
27 -11.2330 2.00000
28 -11.0039 2.00000
29 -10.9959 2.00000
30 -10.8803 2.00000
31 -10.8752 2.00000
32 -10.7087 2.00000
33 -10.6833 2.00000
34 -10.5680 2.00000
35 -10.5331 2.00000
36 -10.3527 2.00000
37 -10.3474 2.00000
38 -10.3172 2.00000
39 -10.3037 2.00000
40 -9.7570 2.00000
41 -9.7346 2.00000
42 -9.6372 2.00000
43 -9.6172 2.00000
44 -9.5763 2.00000
45 -9.4543 2.00000
46 -9.4484 2.00000
47 -9.4187 2.00000
48 -9.3223 2.00000
49 -9.2303 2.00000
50 -8.7261 2.00000
51 -8.6825 2.00000
52 -8.5896 2.00000
53 -8.5182 2.00000
54 -8.5006 2.00000
55 -8.4167 2.00000
56 -8.2686 2.00000
57 -8.0799 2.00000
58 -7.7228 2.00000
59 -7.6594 2.00000
60 -7.5965 2.00000
61 -7.5857 2.00000
62 -7.4929 2.00000
63 -7.4039 2.00000
64 -7.2876 2.00000
65 -7.0357 2.00000
66 -6.9218 2.00000
67 -6.8355 2.00000
68 -6.7512 2.00000
69 -6.7171 2.00000
70 -6.6522 2.00000
71 -6.4949 2.00000
72 -6.4477 2.00000
73 -6.3548 2.00000
74 -6.2199 2.00000
75 -6.1147 2.00000
76 -6.0664 2.00000
77 -6.0328 2.00000
78 -5.9857 2.00000
79 -5.9509 2.00000
80 -5.8394 2.00000
81 -5.8184 2.00000
82 -5.6863 2.00000
83 -5.6132 2.00000
84 -5.5205 2.00000
85 -5.5156 2.00000
86 -5.4524 2.00000
87 -5.4320 2.00000
88 -5.4208 2.00000
89 -5.3859 2.00000
90 -5.3289 2.00000
91 -5.2819 2.00000
92 -5.2702 2.00000
93 -5.2152 2.00000
94 -5.1841 2.00000
95 -5.0908 2.00000
96 -5.0504 2.00000
97 -5.0250 2.00000
98 -4.9962 2.00000
99 -4.9630 2.00000
100 -4.9386 2.00000
101 -4.8876 2.00000
102 -4.8296 2.00000
103 -4.7491 2.00000
104 -4.7349 2.00000
105 -4.6403 2.00000
106 -4.6260 2.00000
107 -4.5782 2.00000
108 -4.5498 2.00000
109 -4.5190 2.00000
110 -4.4792 2.00000
111 -4.4508 2.00000
112 -4.3773 2.00000
113 -4.3592 2.00000
114 -4.3293 2.00000
115 -4.2726 2.00000
116 -4.2170 2.00000
117 -4.2023 2.00000
118 -4.1426 2.00000
119 -4.1137 2.00000
120 -4.0515 2.00000
121 -4.0079 2.00000
122 -3.9681 2.00000
123 -3.9281 2.00000
124 -3.9056 2.00000
125 -3.8638 2.00000
126 -3.8295 2.00000
127 -3.7923 2.00000
128 -3.7445 2.00000
129 -3.6639 2.00000
130 -3.6356 2.00000
131 -3.4763 2.00000
132 -3.3923 2.00000
133 -3.3731 2.00000
134 -3.3561 2.00000
135 -3.3023 2.00000
136 -3.2778 2.00000
137 -3.2487 2.00000
138 -3.1506 2.00000
139 -3.1161 2.00000
140 -3.0721 2.00000
141 -3.0312 2.00000
142 -2.9669 2.00000
143 -2.9470 2.00000
144 -2.8690 2.00000
145 -2.6408 2.00000
146 -2.5575 2.00000
147 -2.3919 2.00000
148 -2.3851 2.00000
149 -2.2773 2.00000
150 -2.2559 2.00000
151 -2.2091 2.00000
152 -2.1867 2.00000
153 -2.1218 2.00000
154 -2.1081 2.00000
155 -2.0927 2.00000
156 -2.0882 2.00000
157 -1.9846 2.00000
158 -1.9270 2.00000
159 -1.8931 2.00000
160 -1.8467 2.00000
161 -1.8217 2.00000
162 -1.7142 2.00000
163 -1.6729 2.00000
164 -0.9574 1.14583
165 0.3332 -0.00000
166 0.3494 -0.00000
167 0.7866 -0.00000
168 0.7968 -0.00000
169 1.4701 -0.00000
170 1.5179 -0.00000
171 1.5652 -0.00000
172 1.5750 -0.00000
173 1.5971 -0.00000
174 1.6116 -0.00000
175 1.7231 -0.00000
176 1.7401 -0.00000
177 1.9002 -0.00000
178 1.9329 -0.00000
179 2.1479 -0.00000
180 2.1666 -0.00000
181 2.1820 -0.00000
182 2.2151 -0.00000
183 2.3022 -0.00000
184 2.3123 -0.00000
185 2.3197 -0.00000
186 2.3501 -0.00000
187 2.3614 -0.00000
188 2.4066 -0.00000
189 2.5259 -0.00000
190 2.5588 -0.00000
191 2.5866 -0.00000
192 2.6252 -0.00000
193 2.7398 -0.00000
194 2.8003 -0.00000
195 3.2494 -0.00000
196 3.2653 -0.00000
197 3.3464 -0.00000
198 3.3910 -0.00000
199 3.4275 -0.00000
200 3.4382 -0.00000
201 3.4767 -0.00000
202 3.4959 -0.00000
203 3.5687 -0.00000
204 3.6127 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.7552 2.00000
2 -24.2494 2.00000
3 -24.2130 2.00000
4 -23.5308 2.00000
5 -22.8104 2.00000
6 -22.2865 2.00000
7 -21.7505 2.00000
8 -21.7425 2.00000
9 -21.6379 2.00000
10 -21.2384 2.00000
11 -21.2382 2.00000
12 -21.2366 2.00000
13 -21.2304 2.00000
14 -21.0514 2.00000
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16 -20.7775 2.00000
17 -20.7614 2.00000
18 -20.6261 2.00000
19 -20.5435 2.00000
20 -20.4416 2.00000
21 -20.2710 2.00000
22 -20.0830 2.00000
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24 -12.1650 2.00000
25 -12.1381 2.00000
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102 -4.7286 2.00000
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105 -4.6181 2.00000
106 -4.6145 2.00000
107 -4.5700 2.00000
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112 -4.3293 2.00000
113 -4.3005 2.00000
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116 -4.1425 2.00000
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118 -3.9834 2.00000
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120 -3.8940 2.00000
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122 -3.7266 2.00000
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125 -3.5944 2.00000
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127 -3.4973 2.00000
128 -3.4884 2.00000
129 -3.4836 2.00000
130 -3.4663 2.00000
131 -3.4184 2.00000
132 -3.3738 2.00000
133 -3.3418 2.00000
134 -3.1935 2.00000
135 -3.1715 2.00000
136 -3.0198 2.00000
137 -2.9963 2.00000
138 -2.9333 2.00000
139 -2.8777 2.00000
140 -2.7981 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 30449.43308-36180.65472 29958.04577 35.85953 90.38038 -23.56555
Hartree 34843.69740-29797.23967 33870.25799 -2.43671 85.34769 3.49431
E(xc) -1328.12882 -1329.67329 -1327.45723 0.24483 -0.09741 -0.29466
Local -69551.50809 61711.03507-68049.10736 -32.30257 -178.72086 10.30573
n-local 889.65974 906.77528 908.54224 -0.91884 0.49487 3.90547
augment -22.29459 -20.76892 -24.26874 -0.17691 -0.09767 1.07304
Kinetic 4567.60829 4546.53122 4501.43505 -2.01135 3.61512 4.98009
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.9763467 -19.4383861 -17.9956345 -1.7420146 0.9221205 -0.1015686
in kB -5.3142823 -14.8073305 -13.7083040 -1.3269921 0.7024319 -0.0773706
external PRESSURE = -11.2766389 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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0.403E+02 -.884E+02 0.311E+02 -.454E+02 0.895E+02 -.355E+02 0.510E+01 -.109E+01 0.443E+01 0.132E-03 -.603E-03 0.178E-03
-.413E+02 0.111E+03 -.312E+02 0.466E+02 -.111E+03 0.359E+02 -.529E+01 0.813E+00 -.468E+01 0.600E-05 0.307E-03 -.203E-04
-.418E+02 0.111E+03 0.313E+02 0.471E+02 -.112E+03 -.360E+02 -.531E+01 0.868E+00 0.471E+01 0.131E-04 0.197E-03 -.849E-05
0.393E+02 -.856E+02 -.279E+02 -.442E+02 0.867E+02 0.321E+02 0.491E+01 -.102E+01 -.430E+01 -.991E-04 -.589E-03 0.131E-03
0.985E+01 -.104E+03 0.139E+02 -.984E+01 0.108E+03 -.194E+02 0.962E-01 -.435E+01 0.558E+01 -.343E-03 -.779E-03 0.114E-03
-.416E+02 0.111E+03 -.309E+02 0.469E+02 -.112E+03 0.356E+02 -.530E+01 0.886E+00 -.470E+01 -.741E-05 0.201E-03 0.711E-05
-.412E+02 0.110E+03 0.300E+02 0.465E+02 -.111E+03 -.347E+02 -.528E+01 0.919E+00 0.463E+01 0.564E-05 0.304E-03 0.765E-05
-.245E+02 -.123E+03 0.231E+02 0.292E+02 0.130E+03 -.234E+02 -.476E+01 -.627E+01 0.174E+00 -.577E-04 -.863E-03 -.151E-03
0.381E+02 -.853E+02 0.300E+02 -.432E+02 0.863E+02 -.342E+02 0.520E+01 -.102E+01 0.429E+01 0.106E-03 -.633E-03 0.123E-03
-.414E+02 0.111E+03 -.313E+02 0.467E+02 -.112E+03 0.360E+02 -.529E+01 0.828E+00 -.470E+01 0.193E-05 0.301E-03 -.233E-04
-.416E+02 0.111E+03 0.311E+02 0.470E+02 -.112E+03 -.358E+02 -.530E+01 0.886E+00 0.470E+01 -.463E-05 0.197E-03 0.623E-06
0.319E+02 -.848E+02 -.314E+02 -.367E+02 0.858E+02 0.358E+02 0.475E+01 -.923E+00 -.434E+01 -.166E-04 -.587E-03 0.113E-03
-.417E+02 0.111E+03 -.310E+02 0.470E+02 -.112E+03 0.357E+02 -.531E+01 0.861E+00 -.470E+01 0.193E-05 0.196E-03 0.154E-04
-.413E+02 0.110E+03 0.304E+02 0.465E+02 -.111E+03 -.350E+02 -.527E+01 0.858E+00 0.466E+01 0.147E-05 0.304E-03 0.675E-05
-.484E+00 -.520E+02 0.132E+02 0.813E+00 0.437E+02 -.147E+02 -.301E+00 0.758E+01 0.138E+01 -.747E-04 0.139E-02 0.340E-04
0.160E+02 -.596E+03 -.457E+02 -.199E+02 0.610E+03 0.444E+02 0.364E+01 -.146E+02 0.146E+01 -.657E-03 -.725E-03 -.252E-03
-.205E+03 -.825E+03 -.603E+02 0.250E+03 0.840E+03 0.534E+02 -.449E+02 -.154E+02 0.682E+01 0.428E-02 -.242E-02 0.201E-02
0.121E+03 -.866E+03 0.338E+03 -.135E+03 0.886E+03 -.375E+03 0.146E+02 -.196E+02 0.375E+02 -.256E-02 -.266E-02 -.315E-02
0.506E+02 -.806E+03 -.326E+03 -.635E+02 0.821E+03 0.370E+03 0.129E+02 -.150E+02 -.433E+02 0.143E-02 -.275E-02 0.505E-02
0.186E+03 -.772E+03 -.327E+02 -.211E+03 0.783E+03 0.411E+02 0.247E+02 -.118E+02 -.829E+01 -.469E-02 -.447E-02 -.164E-02
0.155E+02 -.830E+03 -.318E+02 -.176E+02 0.878E+03 0.403E+02 0.211E+01 -.478E+02 -.842E+01 -.281E-03 0.525E-02 0.483E-03
-.232E+03 -.686E+03 0.235E+03 0.261E+03 0.690E+03 -.248E+03 -.292E+02 -.509E+01 0.138E+02 0.136E-02 -.608E-02 -.681E-02
-----------------------------------------------------------------------------------------------
-.888E+02 0.723E+02 0.435E+02 0.000E+00 0.171E-11 0.853E-13 0.888E+02 -.722E+02 -.434E+02 -.199E-02 -.616E-01 -.214E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.51044 7.80274 0.67527 0.001610 0.001976 -0.001407
6.51578 9.76062 4.81421 0.003837 -0.005022 0.007474
0.76265 7.79400 2.08409 0.002629 -0.000176 0.006693
0.76460 9.71698 3.44183 -0.003268 0.002408 -0.004668
6.59586 13.75622 4.76358 0.008487 0.101702 0.108062
0.78898 13.61854 3.30083 -0.009234 0.023227 -0.044690
6.48896 11.63210 0.72368 -0.002146 -0.005409 -0.000338
6.48283 5.82873 4.79273 0.001689 -0.002161 0.004484
0.76084 11.61720 2.07944 -0.000515 0.005128 0.013690
0.73328 5.80839 3.39857 0.001356 -0.002690 -0.004943
2.64406 16.63406 5.63480 0.557687 0.327747 -0.476121
6.51619 7.81020 6.12456 -0.000158 -0.003308 -0.004680
6.50879 9.74723 10.17561 -0.001317 0.003419 0.006908
0.76545 7.84584 7.53045 0.000908 0.001069 0.002470
0.77263 9.83903 8.81323 -0.005382 -0.007851 -0.003219
6.53506 13.61843 10.30408 -0.028855 -0.003178 0.022438
0.79984 13.73677 8.89755 0.012554 0.617867 -0.164404
6.52529 11.76429 6.06894 -0.008290 0.008288 -0.011938
6.48281 5.80951 10.21384 0.001888 0.001368 0.006644
0.77751 11.81906 7.47952 -0.000239 -0.059473 -0.036745
0.73681 5.84106 8.83165 0.003864 0.001475 -0.005313
2.67978 7.80371 0.67707 0.000163 -0.002889 -0.000645
2.68513 9.74183 4.80452 -0.006284 0.001776 0.000538
4.59577 7.80972 2.08431 0.000137 0.000946 0.008028
4.60414 9.73538 3.44471 0.003524 -0.004794 0.004325
2.67369 13.67325 4.71939 0.039735 0.272245 0.126584
4.64838 13.75740 3.40381 0.014935 -0.017735 -0.104669
2.71758 11.62530 0.75052 0.001922 0.003541 0.002433
2.64755 5.81840 4.79154 0.001410 -0.001745 0.005238
4.61543 11.70121 2.17759 0.013492 -0.037778 -0.023315
4.56572 5.82289 3.40178 0.001141 0.001181 -0.005144
2.67495 7.79745 6.12181 0.002453 0.003043 -0.006713
2.69497 9.75108 10.18275 -0.004054 0.004115 0.010396
4.59445 7.82162 7.51558 0.001702 0.001196 0.005481
4.60121 9.80174 8.79851 -0.002526 -0.000117 0.000715
2.71669 13.60566 10.33520 0.024125 0.011454 0.016906
4.60695 13.71972 8.87029 0.005389 -0.008544 0.004454
2.69469 11.72817 6.07357 0.007882 0.035241 -0.000181
2.65306 5.81024 10.21581 0.002274 -0.001474 0.005067
4.61016 11.77962 7.48207 0.004522 0.006068 0.010668
4.56714 5.82834 8.82822 0.002684 -0.003042 -0.006609
4.54776 16.78023 8.04241 -0.117437 0.069035 0.012158
2.46576 14.93697 5.74080 0.343046 0.233253 -0.355259
0.86780 14.93317 2.25728 -0.001884 -0.040068 0.011798
2.56598 4.51065 5.85441 0.001457 -0.000752 -0.002122
0.64810 4.49737 2.34014 0.000131 -0.002368 -0.000195
2.78691 14.93409 0.50621 -0.015490 -0.022868 -0.005461
0.83842 15.30011 8.46263 -0.027721 -0.280447 0.128430
2.56644 4.50615 0.44487 0.000059 -0.001563 -0.001627
0.65210 4.56189 7.73569 -0.002315 0.001365 -0.000649
6.70079 14.97009 5.86316 0.014315 -0.122190 -0.054070
4.73517 14.97748 2.25644 -0.044724 -0.011995 0.080827
6.39548 4.52483 5.85979 0.001369 -0.002078 -0.003144
4.48335 4.51456 2.33980 0.001153 -0.001453 0.000639
6.60554 14.95036 0.47164 -0.011411 -0.016161 -0.006955
4.56373 15.12330 8.04930 0.036718 -0.088626 0.033630
6.39790 4.50546 0.44292 0.000702 0.000496 -0.001148
4.48113 4.54223 7.74057 0.000113 -0.001758 0.000078
0.10094 15.05539 1.61058 0.007484 -0.001858 0.017458
7.15524 4.44207 6.51223 0.002198 0.000862 0.000345
1.40659 4.40765 1.68857 0.002844 -0.001721 -0.000764
2.01855 15.04974 1.16119 0.013583 -0.001411 -0.011865
0.82871 15.88744 7.64921 0.111299 -0.247530 0.067089
7.15635 4.41301 1.09446 0.002794 -0.002536 -0.000415
1.41460 4.46351 7.08809 0.002887 -0.001119 0.000075
7.31196 15.74290 5.81429 -0.045133 -0.000754 -0.082387
3.94977 15.09076 1.62911 0.016512 -0.009659 0.041057
3.32428 4.42627 6.50791 0.002742 -0.000189 -0.001525
5.24189 4.42217 1.68852 0.002179 -0.000996 -0.001927
5.84936 15.05312 1.14579 0.002955 0.009109 -0.005351
3.32520 4.41720 1.09638 0.001260 -0.000571 0.001708
5.24224 4.45268 7.09008 0.002645 -0.003650 -0.000792
3.38478 19.06388 7.00883 0.026458 -0.775154 -0.094188
3.46579 17.42870 6.92797 -0.278564 -0.104141 0.078938
6.05468 17.24395 7.82116 0.029100 0.020384 -0.036141
2.06378 17.29066 4.26669 -0.238915 -0.178706 0.228438
4.13600 17.22819 9.51782 0.028515 -0.015269 0.149879
1.07278 16.78793 6.36794 -0.138266 0.041898 0.106531
3.34632 20.00425 7.17425 -0.049598 0.995505 0.138377
4.23183 16.67237 4.90812 -0.334788 -0.703411 0.094577
-----------------------------------------------------------------------------------
total drift: 0.051380 0.018664 0.077752
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.8700600920 eV
energy without entropy= -445.7952157458 energy(sigma->0) = -445.84511198
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.925 0.057 1.706
2 0.723 0.930 0.062 1.715
3 0.725 0.925 0.057 1.707
4 0.723 0.934 0.062 1.719
5 0.704 0.918 0.170 1.792
6 0.712 0.924 0.152 1.788
7 0.727 0.938 0.059 1.723
8 0.707 0.914 0.148 1.769
9 0.727 0.939 0.060 1.726
10 0.707 0.915 0.149 1.771
11 0.596 0.886 0.448 1.930
12 0.725 0.927 0.057 1.709
13 0.723 0.931 0.062 1.716
14 0.726 0.921 0.056 1.703
15 0.723 0.916 0.059 1.699
16 0.718 0.903 0.153 1.775
17 0.708 0.899 0.179 1.786
18 0.727 0.918 0.056 1.701
19 0.706 0.917 0.149 1.773
20 0.726 0.914 0.054 1.695
21 0.706 0.914 0.149 1.770
22 0.725 0.925 0.057 1.706
23 0.723 0.931 0.062 1.716
24 0.725 0.924 0.057 1.705
25 0.723 0.934 0.063 1.720
26 0.707 0.922 0.174 1.803
27 0.713 0.901 0.151 1.764
28 0.727 0.938 0.059 1.723
29 0.707 0.914 0.148 1.769
30 0.729 0.924 0.057 1.710
31 0.707 0.914 0.148 1.769
32 0.725 0.928 0.057 1.710
33 0.723 0.929 0.062 1.714
34 0.725 0.925 0.057 1.707
35 0.723 0.924 0.061 1.708
36 0.718 0.906 0.154 1.777
37 0.707 0.901 0.174 1.782
38 0.727 0.923 0.056 1.705
39 0.706 0.917 0.149 1.773
40 0.725 0.917 0.055 1.697
41 0.706 0.915 0.149 1.770
42 0.630 0.958 0.488 2.076
43 1.245 2.940 0.006 4.191
44 1.247 2.937 0.009 4.193
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.248 2.936 0.009 4.193
48 1.238 2.952 0.007 4.197
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.189
51 1.243 2.946 0.009 4.198
52 1.246 2.939 0.009 4.194
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.935 0.009 4.192
56 1.238 2.968 0.005 4.211
57 1.247 2.932 0.009 4.188
58 1.247 2.933 0.009 4.188
59 0.136 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.134 0.006 0.000 0.141
63 0.133 0.006 0.000 0.139
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.142 0.006 0.000 0.148
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.134 0.006 0.000 0.140
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.138 0.008 0.001 0.146
74 1.013 2.071 0.006 3.091
75 1.474 3.750 0.006 5.230
76 1.474 3.749 0.005 5.227
77 1.474 3.749 0.006 5.229
78 1.471 3.747 0.003 5.222
79 1.471 3.754 0.007 5.232
80 1.478 3.709 0.004 5.191
--------------------------------------------------
tot 61.81 110.30 5.02 177.13
total amount of memory used by VASP MPI-rank0 810229. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9214. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 837.155
User time (sec): 835.196
System time (sec): 1.960
Elapsed time (sec): 837.154
Maximum memory used (kb): 1592652.
Average memory used (kb): N/A
Minor page faults: 167962
Major page faults: 0
Voluntary context switches: 8730