./iterations/neb0_image09_iter54_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 20:17:22
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 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.37
3 0.100 0.308 0.193- 4 2.35 22 2.38 1 2.38 10 2.38
4 0.100 0.384 0.318- 9 2.34 2 2.35 3 2.35 23 2.36
5 0.861 0.543 0.439- 51 1.64 6 2.37 18 2.38 27 2.38
6 0.104 0.538 0.305- 44 1.68 9 2.35 26 2.37 5 2.37
7 0.849 0.459 0.066- 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 0.100 0.459 0.193- 4 2.34 6 2.35 7 2.36 28 2.36
10 0.096 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.352 0.659 0.517- 76 1.62 80 1.69 43 1.71 74 1.73 78 1.78
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.850 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 0.852 0.538 0.951- 55 1.67 7 2.35 17 2.39 37 2.40
17 0.103 0.543 0.821- 48 1.61 16 2.39 20 2.40 36 2.40
18 0.851 0.464 0.561- 2 2.37 5 2.38 20 2.38 40 2.38
19 0.846 0.229 0.943- 57 1.69 21 2.36 41 2.37 1 2.38
20 0.101 0.467 0.691- 18 2.38 38 2.38 15 2.39 17 2.40
21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.350 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.350 0.385 0.444- 32 2.35 25 2.35 4 2.36 38 2.36
24 0.600 0.308 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.600 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.353 0.541 0.435- 43 1.62 6 2.37 27 2.37 38 2.38
27 0.609 0.541 0.311- 52 1.67 26 2.37 30 2.38 5 2.38
28 0.353 0.459 0.069- 33 2.34 36 2.34 9 2.36 30 2.37
29 0.346 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.603 0.461 0.198- 25 2.34 7 2.37 28 2.37 27 2.38
31 0.596 0.230 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.351 0.385 0.940- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.309 0.694- 35 2.36 12 2.37 32 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 0.354 0.537 0.953- 47 1.67 28 2.34 37 2.39 17 2.40
37 0.601 0.542 0.819- 56 1.62 40 2.38 36 2.39 16 2.40
38 0.351 0.464 0.560- 23 2.36 26 2.38 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 0.601 0.465 0.691- 35 2.38 38 2.38 18 2.38 37 2.38
41 0.596 0.230 0.815- 58 1.69 39 2.36 19 2.37 34 2.39
42 0.588 0.663 0.746- 75 1.59 77 1.60 56 1.67 74 1.69
43 0.338 0.592 0.525- 26 1.62 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 0.177 0.216- 61 1.00 10 1.69
47 0.364 0.589 0.047- 62 1.01 36 1.67
48 0.110 0.604 0.780- 63 1.00 17 1.61
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 0.875 0.591 0.539- 66 0.99 5 1.64
52 0.617 0.591 0.210- 67 1.01 27 1.67
53 0.835 0.178 0.541- 60 1.01 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.861 0.590 0.044- 70 1.02 16 1.67
56 0.594 0.597 0.744- 37 1.62 42 1.67
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 0.012 0.594 0.149- 44 1.01
60 0.934 0.175 0.601- 53 1.01
61 0.184 0.174 0.156- 46 1.00
62 0.264 0.594 0.107- 47 1.01
63 0.112 0.626 0.702- 48 1.00
64 0.934 0.174 0.101- 57 1.00
65 0.185 0.176 0.654- 50 1.01
66 0.950 0.622 0.531- 51 0.99
67 0.515 0.596 0.152- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.684 0.174 0.156- 54 1.00
70 0.762 0.595 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 0.437 0.753 0.654- 79 0.99
74 0.442 0.689 0.646- 42 1.69 11 1.73
75 0.784 0.681 0.719- 42 1.59
76 0.266 0.683 0.393- 11 1.62
77 0.546 0.679 0.885- 42 1.60
78 0.141 0.662 0.585- 11 1.78
79 0.437 0.792 0.659- 73 0.99
80 0.552 0.660 0.452- 11 1.69
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)
0.849632780 0.307913330 0.062591330
0.850227020 0.385237340 0.444403870
0.099560300 0.307623600 0.192628650
0.099839170 0.383582000 0.317919010
0.860567590 0.542632700 0.439487530
0.104268870 0.537932620 0.305013720
0.848695090 0.458908950 0.066139170
0.845904080 0.229959970 0.442274350
0.099772660 0.458734320 0.192907440
0.095651750 0.229181870 0.313646870
0.352315940 0.659087000 0.517164600
0.850101790 0.308178820 0.565175720
0.849776110 0.384525070 0.938696270
0.099968120 0.309585510 0.694603560
0.100740170 0.388285700 0.812748770
0.852148630 0.537662560 0.951152720
0.103372890 0.543370620 0.820747900
0.851194250 0.464296730 0.560590680
0.845987440 0.229267390 0.942590160
0.101361390 0.466893830 0.690576710
0.096219010 0.230462750 0.814944660
0.349528080 0.307945270 0.062665500
0.350012820 0.385430070 0.444146580
0.599586450 0.308089380 0.192542770
0.600390100 0.383994250 0.318368910
0.353265130 0.541216010 0.434748340
0.608543070 0.541459930 0.310789670
0.353426380 0.458797610 0.068618080
0.345551620 0.229773410 0.442117610
0.602830510 0.460696300 0.198302990
0.595802430 0.229656160 0.313874480
0.349147290 0.308160880 0.564534730
0.350829490 0.384753050 0.939666640
0.599324360 0.308713180 0.693567560
0.599975020 0.386822770 0.812309790
0.353719820 0.537061610 0.953469410
0.600711250 0.541621040 0.818968640
0.351425520 0.464347690 0.560322660
0.346223510 0.229264070 0.942736460
0.601073310 0.465088700 0.690935050
0.595995880 0.229975090 0.814596930
0.588008260 0.663028050 0.745543030
0.337767990 0.591971710 0.524562830
0.112935430 0.589517400 0.208353780
0.334888930 0.178219090 0.540389850
0.084595480 0.177447100 0.215921660
0.364051880 0.589312970 0.046912610
0.109978430 0.604497540 0.780110320
0.334861950 0.177761830 0.041070430
0.084961740 0.179935410 0.713888650
0.875250380 0.590818060 0.539427380
0.617000770 0.591329860 0.209748420
0.834632000 0.178497030 0.540767950
0.585010900 0.178020510 0.215846180
0.861289340 0.590054090 0.044348730
0.594142530 0.597213810 0.744355240
0.834873030 0.177756670 0.040894870
0.584819580 0.179164940 0.714325410
0.012498520 0.594281040 0.149033170
0.933779830 0.175283650 0.601009970
0.183595830 0.173877970 0.155800400
0.263597850 0.594186280 0.106779200
0.111543890 0.625832020 0.702199820
0.933890730 0.174061090 0.100972000
0.184523830 0.176033400 0.654179740
0.949693920 0.622453370 0.530860550
0.514719470 0.595637220 0.151834200
0.433957710 0.174738720 0.600563860
0.684014470 0.174400260 0.155731360
0.762205950 0.594701680 0.105733830
0.433859440 0.174222300 0.101215090
0.684140730 0.175572590 0.654304560
0.436927450 0.753070490 0.654056340
0.442463280 0.688998080 0.646019360
0.783983810 0.680927800 0.718978650
0.266408980 0.683123730 0.392806400
0.546467090 0.679051490 0.885269370
0.140908910 0.661657270 0.585329470
0.436830850 0.791923750 0.659424060
0.552294440 0.659664860 0.452396190
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)
0.84963278 0.30791333 0.06259133
0.85022702 0.38523734 0.44440387
0.09956030 0.30762360 0.19262865
0.09983917 0.38358200 0.31791901
0.86056759 0.54263270 0.43948753
0.10426887 0.53793262 0.30501372
0.84869509 0.45890895 0.06613917
0.84590408 0.22995997 0.44227435
0.09977266 0.45873432 0.19290744
0.09565175 0.22918187 0.31364687
0.35231594 0.65908700 0.51716460
0.85010179 0.30817882 0.56517572
0.84977611 0.38452507 0.93869627
0.09996812 0.30958551 0.69460356
0.10074017 0.38828570 0.81274877
0.85214863 0.53766256 0.95115272
0.10337289 0.54337062 0.82074790
0.85119425 0.46429673 0.56059068
0.84598744 0.22926739 0.94259016
0.10136139 0.46689383 0.69057671
0.09621901 0.23046275 0.81494466
0.34952808 0.30794527 0.06266550
0.35001282 0.38543007 0.44414658
0.59958645 0.30808938 0.19254277
0.60039010 0.38399425 0.31836891
0.35326513 0.54121601 0.43474834
0.60854307 0.54145993 0.31078967
0.35342638 0.45879761 0.06861808
0.34555162 0.22977341 0.44211761
0.60283051 0.46069630 0.19830299
0.59580243 0.22965616 0.31387448
0.34914729 0.30816088 0.56453473
0.35082949 0.38475305 0.93966664
0.59932436 0.30871318 0.69356756
0.59997502 0.38682277 0.81230979
0.35371982 0.53706161 0.95346941
0.60071125 0.54162104 0.81896864
0.35142552 0.46434769 0.56032266
0.34622351 0.22926407 0.94273646
0.60107331 0.46508870 0.69093505
0.59599588 0.22997509 0.81459693
0.58800826 0.66302805 0.74554303
0.33776799 0.59197171 0.52456283
0.11293543 0.58951740 0.20835378
0.33488893 0.17821909 0.54038985
0.08459548 0.17744710 0.21592166
0.36405188 0.58931297 0.04691261
0.10997843 0.60449754 0.78011032
0.33486195 0.17776183 0.04107043
0.08496174 0.17993541 0.71388865
0.87525038 0.59081806 0.53942738
0.61700077 0.59132986 0.20974842
0.83463200 0.17849703 0.54076795
0.58501090 0.17802051 0.21584618
0.86128934 0.59005409 0.04434873
0.59414253 0.59721381 0.74435524
0.83487303 0.17775667 0.04089487
0.58481958 0.17916494 0.71432541
0.01249852 0.59428104 0.14903317
0.93377983 0.17528365 0.60100997
0.18359583 0.17387797 0.15580040
0.26359785 0.59418628 0.10677920
0.11154389 0.62583202 0.70219982
0.93389073 0.17406109 0.10097200
0.18452383 0.17603340 0.65417974
0.94969392 0.62245337 0.53086055
0.51471947 0.59563722 0.15183420
0.43395771 0.17473872 0.60056386
0.68401447 0.17440026 0.15573136
0.76220595 0.59470168 0.10573383
0.43385944 0.17422230 0.10121509
0.68414073 0.17557259 0.65430456
0.43692745 0.75307049 0.65405634
0.44246328 0.68899808 0.64601936
0.78398381 0.68092780 0.71897865
0.26640898 0.68312373 0.39280640
0.54646709 0.67905149 0.88526937
0.14090891 0.66165727 0.58532947
0.43683085 0.79192375 0.65942406
0.55229444 0.65966486 0.45239619
position of ions in cartesian coordinates (Angst):
6.51082096 7.79827458 0.67831852
6.51537468 9.75659792 4.81612028
0.76294053 7.79093682 2.08756676
0.76507754 9.71467445 3.44537097
6.59461550 13.74282429 4.76284063
0.79902278 13.62378912 3.30551299
6.50363534 11.62241985 0.71676738
6.48224756 5.82401219 4.79304212
0.76456787 11.61799714 2.09058808
0.73298893 5.80430588 3.39907268
2.69983228 16.69216918 5.60464723
6.51441503 7.80499843 6.12495622
6.51191931 9.73855883 10.17289554
0.76606570 7.84062454 7.52759938
0.77198200 9.83380130 8.80796974
6.53010017 13.61694953 10.30788933
0.79215679 13.76151300 8.89465839
6.52278666 11.75887184 6.07526695
6.48288635 5.80647177 10.21509464
0.77674247 11.82464652 7.48395936
0.73733590 5.83674570 8.83176717
2.67846863 7.79908350 0.67912232
2.68218324 9.76147904 4.81333197
4.59469092 7.80273326 2.08663606
4.60084938 9.72511517 3.45024665
2.70710602 13.70694491 4.71148080
4.66332640 13.71312248 3.36810846
2.70834169 11.61960003 0.74363197
2.64799662 5.81928734 4.79134349
4.61955048 11.66768663 2.14906106
4.56569360 5.81631784 3.40153935
2.67555060 7.80454408 6.11800965
2.68844146 9.74433269 10.18341169
4.59268250 7.81853174 7.51637198
4.59766858 9.79675084 8.80321239
2.71059035 13.60172975 10.33299590
4.60331038 13.71720278 8.87537608
2.69300890 11.76016247 6.07236235
2.65314538 5.80638769 10.21668013
4.60608488 11.77892943 7.48784278
4.56717603 5.82439512 8.82799873
4.50596610 16.79198100 8.07964366
2.58834988 14.99239392 5.68482378
0.86543549 14.93023558 2.25798409
2.56628736 4.51361232 5.85634531
0.64826362 4.49406074 2.33999917
2.78976596 14.92505814 0.50840415
0.84277571 15.30962560 8.45425837
2.56608061 4.50203166 0.44509093
0.65107031 4.55708018 7.73659691
6.70713119 14.96317635 5.84591477
4.72813860 14.97613830 2.27309816
6.39586848 4.52065148 5.86044287
4.48299703 4.50858304 2.33918117
6.60014634 14.94382789 0.48061872
4.55297362 15.12515639 8.06677127
6.39771552 4.50190098 0.44318834
4.48153092 4.53756710 7.74133019
0.09577741 15.05088048 1.61511121
7.15564822 4.43926878 6.51330131
1.40691320 4.40366824 1.68844944
2.01997668 15.04848056 1.15719395
0.85477198 15.84994690 7.60992202
7.15649805 4.40830598 1.09425982
1.41402456 4.45825710 7.08951593
7.27759948 15.76437854 5.75307380
3.94434677 15.08522736 1.64546670
3.32546133 4.42546777 6.50846670
5.24167129 4.41689586 1.68770124
5.84086042 15.06153369 1.14586501
3.32470827 4.41238881 1.09689425
5.24263883 4.44658653 7.09086864
3.34821874 19.07241384 7.08817861
3.39064036 17.44970317 7.00107977
6.00774633 17.24531365 7.79175856
2.04151865 17.30092821 4.25694509
4.18763196 17.19779385 9.59389433
1.07979907 16.75726435 6.34336765
3.34747849 20.05641928 7.14634999
4.23228752 16.70680418 4.90273513
--------------------------------------------------------------------------------------------------------
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 810208. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9193. 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 2349
Maximum index for augmentation-charges 4213 (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) : 0.2096893E+04 (-0.1161126E+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 = 24105.47955176
-Hartree energ DENC = -38279.85251808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.25147844
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00445802
eigenvalues EBANDS = -539.07690412
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2096.89341891 eV
energy without entropy = 2096.88896089 energy(sigma->0) = 2096.89193290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.2239836E+04 (-0.2149765E+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 = 24105.47955176
-Hartree energ DENC = -38279.85251808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.25147844
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01448768
eigenvalues EBANDS = -2778.92293387
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.94258119 eV
energy without entropy = -142.95706887 energy(sigma->0) = -142.94741041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.3234956E+03 (-0.3201766E+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 = 24105.47955176
-Hartree energ DENC = -38279.85251808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.25147844
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01521551
eigenvalues EBANDS = -3102.38883272
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.43818323 eV
energy without entropy = -466.42296772 energy(sigma->0) = -466.43311139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1276895E+02 (-0.1271898E+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 = 24105.47955176
-Hartree energ DENC = -38279.85251808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.25147844
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01617780
eigenvalues EBANDS = -3115.15682057
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.20713337 eV
energy without entropy = -479.19095557 energy(sigma->0) = -479.20174077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.4600273E+00 (-0.4597900E+00)
number of electron 325.9999778 magnetization
augmentation part 12.2049611 magnetization
Broyden mixing:
rms(total) = 0.42721E+01 rms(broyden)= 0.42688E+01
rms(prec ) = 0.44554E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24105.47955176
-Hartree energ DENC = -38279.85251808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.25147844
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01620351
eigenvalues EBANDS = -3115.61682216
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.66716067 eV
energy without entropy = -479.65095716 energy(sigma->0) = -479.66175950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.3249970E+02 (-0.1424537E+02)
number of electron 325.9999813 magnetization
augmentation part 9.4495436 magnetization
Broyden mixing:
rms(total) = 0.27127E+01 rms(broyden)= 0.27108E+01
rms(prec ) = 0.27738E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9086
0.9086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24105.47955176
-Hartree energ DENC = -38684.98520569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.48215872
PAW double counting = 19904.29808210 -19235.31647202
entropy T*S EENTRO = 0.00979191
eigenvalues EBANDS = -2698.01723725
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.16745626 eV
energy without entropy = -447.17724818 energy(sigma->0) = -447.17072023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.1923008E+01 (-0.7521234E+01)
number of electron 325.9999818 magnetization
augmentation part 9.1031314 magnetization
Broyden mixing:
rms(total) = 0.13676E+01 rms(broyden)= 0.13658E+01
rms(prec ) = 0.14348E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9939
1.1954 0.7924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24105.47955176
-Hartree energ DENC = -38740.34955091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.50455286
PAW double counting = 26891.44719683 -26222.51028875
entropy T*S EENTRO = -0.01464126
eigenvalues EBANDS = -2648.52915925
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -449.09046453 eV
energy without entropy = -449.07582326 energy(sigma->0) = -449.08558411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2416
total energy-change (2. order) : 0.2827894E+01 (-0.8194291E+00)
number of electron 325.9999816 magnetization
augmentation part 9.0869073 magnetization
Broyden mixing:
rms(total) = 0.85931E+00 rms(broyden)= 0.85758E+00
rms(prec ) = 0.91181E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0527
1.4645 1.1557 0.5378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24105.47955176
-Hartree energ DENC = -38747.98233619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.04140087
PAW double counting = 30823.75090062 -30154.38911341
entropy T*S EENTRO = -0.02335355
eigenvalues EBANDS = -2641.02149438
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.26257008 eV
energy without entropy = -446.23921653 energy(sigma->0) = -446.25478556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.5619332E+00 (-0.1478416E+01)
number of electron 325.9999814 magnetization
augmentation part 9.4103010 magnetization
Broyden mixing:
rms(total) = 0.48558E+00 rms(broyden)= 0.48262E+00
rms(prec ) = 0.56286E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1425
2.1850 0.9652 0.9652 0.4546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24105.47955176
-Hartree energ DENC = -38767.47442142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.74679802
PAW double counting = 33180.52003703 -32511.03386944
entropy T*S EENTRO = -0.00691357
eigenvalues EBANDS = -2623.93755984
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.82450326 eV
energy without entropy = -446.81758969 energy(sigma->0) = -446.82219874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2184
total energy-change (2. order) : 0.8094015E+00 (-0.6494802E-01)
number of electron 325.9999814 magnetization
augmentation part 9.1979597 magnetization
Broyden mixing:
rms(total) = 0.33497E+00 rms(broyden)= 0.33261E+00
rms(prec ) = 0.36940E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1356
2.2534 1.0786 1.0786 0.8608 0.4066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24105.47955176
-Hartree energ DENC = -38793.78348598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.50275503
PAW double counting = 34957.73691554 -34288.50226221
entropy T*S EENTRO = -0.05040376
eigenvalues EBANDS = -2599.28004630
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.01510173 eV
energy without entropy = -445.96469797 energy(sigma->0) = -445.99830047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.1289510E+00 (-0.2577926E+00)
number of electron 325.9999815 magnetization
augmentation part 9.3242972 magnetization
Broyden mixing:
rms(total) = 0.41672E+00 rms(broyden)= 0.41427E+00
rms(prec ) = 0.48658E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1027
2.3021 1.5135 0.9505 0.9505 0.5525 0.3474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24105.47955176
-Hartree energ DENC = -38799.03348048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.92989663
PAW double counting = 35004.31136143 -34335.02131565
entropy T*S EENTRO = 0.01622813
eigenvalues EBANDS = -2594.70816877
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.14405275 eV
energy without entropy = -446.16028087 energy(sigma->0) = -446.14946212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.1290187E+00 (-0.2009513E+00)
number of electron 325.9999815 magnetization
augmentation part 9.1347727 magnetization
Broyden mixing:
rms(total) = 0.30028E+00 rms(broyden)= 0.29694E+00
rms(prec ) = 0.33808E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2087
2.3577 2.3577 0.9804 0.9804 0.9600 0.5116 0.3133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24105.47955176
-Hartree energ DENC = -38797.60205341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.13327302
PAW double counting = 35008.59922334 -34339.26947475
entropy T*S EENTRO = -0.05122151
eigenvalues EBANDS = -2596.18620668
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.01503402 eV
energy without entropy = -445.96381252 energy(sigma->0) = -445.99796019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2827789E-01 (-0.1433753E+00)
number of electron 325.9999815 magnetization
augmentation part 9.3150514 magnetization
Broyden mixing:
rms(total) = 0.32946E+00 rms(broyden)= 0.32738E+00
rms(prec ) = 0.38162E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1431
2.4139 2.4139 0.9637 0.9637 0.9014 0.7102 0.4806 0.2974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24105.47955176
-Hartree energ DENC = -38795.11047411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.88044509
PAW double counting = 34703.16260869 -34033.67556475
entropy T*S EENTRO = -0.02548362
eigenvalues EBANDS = -2598.63626919
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.04331192 eV
energy without entropy = -446.01782830 energy(sigma->0) = -446.03481738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.7403397E-01 (-0.4550457E-01)
number of electron 325.9999815 magnetization
augmentation part 9.2224691 magnetization
Broyden mixing:
rms(total) = 0.54868E-01 rms(broyden)= 0.50470E-01
rms(prec ) = 0.57718E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1442
2.4550 2.4550 1.2338 0.9372 0.9372 0.7572 0.7572 0.4708 0.2944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24105.47955176
-Hartree energ DENC = -38794.11690480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97854787
PAW double counting = 34696.81034350 -34027.32051367
entropy T*S EENTRO = -0.07621146
eigenvalues EBANDS = -2599.60596536
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.96927795 eV
energy without entropy = -445.89306649 energy(sigma->0) = -445.94387413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.7762024E-02 (-0.1520994E-02)
number of electron 325.9999815 magnetization
augmentation part 9.2225299 magnetization
Broyden mixing:
rms(total) = 0.44964E-01 rms(broyden)= 0.44801E-01
rms(prec ) = 0.51319E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1411
2.5778 2.5778 1.2855 0.9510 0.9510 0.7782 0.7782 0.7417 0.4752 0.2949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24105.47955176
-Hartree energ DENC = -38794.56330683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03280179
PAW double counting = 34692.05810446 -34022.56438192
entropy T*S EENTRO = -0.07900695
eigenvalues EBANDS = -2599.22267649
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.97703997 eV
energy without entropy = -445.89803303 energy(sigma->0) = -445.95070432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.3972278E-03 (-0.5592240E-03)
number of electron 325.9999815 magnetization
augmentation part 9.2353830 magnetization
Broyden mixing:
rms(total) = 0.13595E-01 rms(broyden)= 0.13236E-01
rms(prec ) = 0.17453E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1485
2.9521 2.3498 1.7043 0.9810 0.9810 0.8445 0.7199 0.7199 0.6173 0.4684
0.2947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24105.47955176
-Hartree energ DENC = -38794.51515211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.04850012
PAW double counting = 34653.88890591 -33984.38519190
entropy T*S EENTRO = -0.07808465
eigenvalues EBANDS = -2599.29784054
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.97743720 eV
energy without entropy = -445.89935255 energy(sigma->0) = -445.95140898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.1983808E-02 (-0.1572778E-03)
number of electron 325.9999815 magnetization
augmentation part 9.2298994 magnetization
Broyden mixing:
rms(total) = 0.71885E-02 rms(broyden)= 0.71607E-02
rms(prec ) = 0.10054E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1853
3.1298 2.2547 2.2547 0.9111 0.9111 0.9694 0.9694 0.7408 0.7408 0.2948
0.4711 0.5760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24105.47955176
-Hartree energ DENC = -38794.56638876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.08231330
PAW double counting = 34643.22929910 -33973.73050080
entropy T*S EENTRO = -0.07890870
eigenvalues EBANDS = -2599.27666111
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.97942101 eV
energy without entropy = -445.90051230 energy(sigma->0) = -445.95311811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.3557874E-02 (-0.6163182E-03)
number of electron 325.9999815 magnetization
augmentation part 9.2415624 magnetization
Broyden mixing:
rms(total) = 0.43785E-01 rms(broyden)= 0.43647E-01
rms(prec ) = 0.51070E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2270
3.4484 2.3009 2.3009 1.2843 0.9593 0.9593 0.9176 0.9176 0.7395 0.7395
0.2948 0.4738 0.6151
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24105.47955176
-Hartree energ DENC = -38794.38665282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.08079859
PAW double counting = 34633.31129656 -33963.81872637
entropy T*S EENTRO = -0.07766856
eigenvalues EBANDS = -2599.45345226
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98297888 eV
energy without entropy = -445.90531032 energy(sigma->0) = -445.95708936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2224
total energy-change (2. order) :-0.1852891E-02 (-0.1360793E-02)
number of electron 325.9999815 magnetization
augmentation part 9.2203730 magnetization
Broyden mixing:
rms(total) = 0.39710E-01 rms(broyden)= 0.39307E-01
rms(prec ) = 0.45385E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2466
3.1111 2.5761 2.5761 1.8417 0.9193 0.9193 0.9668 0.9668 0.8015 0.8015
0.2948 0.4779 0.6000 0.6000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24105.47955176
-Hartree energ DENC = -38793.75390784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07912615
PAW double counting = 34632.49589985 -33963.00248326
entropy T*S EENTRO = -0.07816605
eigenvalues EBANDS = -2600.08672660
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98483177 eV
energy without entropy = -445.90666573 energy(sigma->0) = -445.95877643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.8108641E-03 (-0.1390030E-03)
number of electron 325.9999815 magnetization
augmentation part 9.2315785 magnetization
Broyden mixing:
rms(total) = 0.44416E-02 rms(broyden)= 0.40874E-02
rms(prec ) = 0.48345E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2930
3.8533 2.8405 2.3038 2.0208 1.0008 1.0008 1.0065 1.0065 0.8072 0.8072
0.7094 0.7094 0.2948 0.5565 0.4770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24105.47955176
-Hartree energ DENC = -38793.49382552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.06379184
PAW double counting = 34634.18847234 -33964.69159799
entropy T*S EENTRO = -0.07828110
eigenvalues EBANDS = -2600.33562816
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98564264 eV
energy without entropy = -445.90736153 energy(sigma->0) = -445.95954894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.1193653E-02 (-0.4781408E-04)
number of electron 325.9999815 magnetization
augmentation part 9.2322038 magnetization
Broyden mixing:
rms(total) = 0.26375E-02 rms(broyden)= 0.25936E-02
rms(prec ) = 0.29242E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3294
4.9220 2.7817 2.4207 1.5688 1.1975 1.1975 1.0042 1.0042 0.8288 0.8288
0.2948 0.7283 0.7283 0.7425 0.4774 0.5445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24105.47955176
-Hartree energ DENC = -38793.45349685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07229654
PAW double counting = 34634.89242926 -33965.39642199
entropy T*S EENTRO = -0.07854586
eigenvalues EBANDS = -2600.38452336
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98683629 eV
energy without entropy = -445.90829043 energy(sigma->0) = -445.96065434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.4750157E-03 (-0.1957522E-04)
number of electron 325.9999815 magnetization
augmentation part 9.2323191 magnetization
Broyden mixing:
rms(total) = 0.76485E-02 rms(broyden)= 0.76277E-02
rms(prec ) = 0.87018E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3297
5.1676 2.9645 2.4023 1.5975 1.3316 1.1603 0.9072 0.9072 0.8953 0.8953
0.2948 0.8006 0.8006 0.7252 0.7252 0.4774 0.5515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24105.47955176
-Hartree energ DENC = -38793.45895934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07624961
PAW double counting = 34637.29791539 -33967.80370292
entropy T*S EENTRO = -0.07857926
eigenvalues EBANDS = -2600.38166075
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98731131 eV
energy without entropy = -445.90873205 energy(sigma->0) = -445.96111822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1520
total energy-change (2. order) :-0.1999559E-03 (-0.6705211E-05)
number of electron 325.9999815 magnetization
augmentation part 9.2315504 magnetization
Broyden mixing:
rms(total) = 0.21796E-02 rms(broyden)= 0.21565E-02
rms(prec ) = 0.24104E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3821
5.8250 2.8986 2.3760 1.8602 1.8602 1.0700 1.0700 0.9773 0.9773 0.8296
0.8296 0.2948 0.7910 0.7910 0.7037 0.7037 0.4775 0.5430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24105.47955176
-Hartree energ DENC = -38793.33612016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07149229
PAW double counting = 34637.91360968 -33968.41821532
entropy T*S EENTRO = -0.07863986
eigenvalues EBANDS = -2600.50106385
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98751126 eV
energy without entropy = -445.90887140 energy(sigma->0) = -445.96129797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) :-0.1840059E-03 (-0.6564593E-05)
number of electron 325.9999815 magnetization
augmentation part 9.2312842 magnetization
Broyden mixing:
rms(total) = 0.13611E-02 rms(broyden)= 0.13381E-02
rms(prec ) = 0.15220E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4104
6.2728 3.0737 2.3670 2.3670 1.3299 1.3299 1.0219 1.0219 0.9807 0.9807
0.8368 0.8368 0.2948 0.7795 0.7795 0.7505 0.7505 0.4775 0.5468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24105.47955176
-Hartree energ DENC = -38793.27077616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.06963443
PAW double counting = 34637.21263763 -33967.71718907
entropy T*S EENTRO = -0.07861928
eigenvalues EBANDS = -2600.56480878
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98769527 eV
energy without entropy = -445.90907599 energy(sigma->0) = -445.96148884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1168
total energy-change (2. order) :-0.1226536E-03 (-0.1124686E-05)
number of electron 325.9999815 magnetization
augmentation part 9.2309834 magnetization
Broyden mixing:
rms(total) = 0.21572E-02 rms(broyden)= 0.21531E-02
rms(prec ) = 0.24997E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4516
7.1156 3.0903 2.5675 2.5675 1.0469 1.0469 1.2741 1.2741 0.9943 0.9943
1.0579 0.8455 0.8455 0.2948 0.7745 0.7745 0.7222 0.7222 0.4775 0.5458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24105.47955176
-Hartree energ DENC = -38793.26033027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07056678
PAW double counting = 34637.93920240 -33968.44388428
entropy T*S EENTRO = -0.07859246
eigenvalues EBANDS = -2600.57620606
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98781792 eV
energy without entropy = -445.90922547 energy(sigma->0) = -445.96162044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.6579290E-04 (-0.9327165E-06)
number of electron 325.9999815 magnetization
augmentation part 9.2311510 magnetization
Broyden mixing:
rms(total) = 0.76006E-03 rms(broyden)= 0.75581E-03
rms(prec ) = 0.89189E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4455
7.2658 3.2387 2.5642 2.4610 1.4971 1.2392 1.2392 1.0029 1.0029 0.9860
0.9860 0.8469 0.8469 0.2948 0.8737 0.7843 0.7843 0.7099 0.7099 0.4775
0.5454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24105.47955176
-Hartree energ DENC = -38793.25857120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07120447
PAW double counting = 34638.08401373 -33968.58876510
entropy T*S EENTRO = -0.07858638
eigenvalues EBANDS = -2600.57860520
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98788372 eV
energy without entropy = -445.90929734 energy(sigma->0) = -445.96168826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.2298908E-04 (-0.4191389E-06)
number of electron 325.9999815 magnetization
augmentation part 9.2316192 magnetization
Broyden mixing:
rms(total) = 0.10712E-02 rms(broyden)= 0.10606E-02
rms(prec ) = 0.12240E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4938
7.4156 3.2693 2.9114 2.4175 1.8426 1.8426 1.0740 1.0740 1.0994 1.0994
1.0105 1.0105 0.8406 0.8406 0.2948 0.7911 0.7911 0.7353 0.7353 0.7441
0.4775 0.5458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24105.47955176
-Hartree energ DENC = -38793.25982249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07122370
PAW double counting = 34638.22242808 -33968.72737000
entropy T*S EENTRO = -0.07857971
eigenvalues EBANDS = -2600.57721225
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98790670 eV
energy without entropy = -445.90932699 energy(sigma->0) = -445.96171347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) :-0.3820868E-04 (-0.5567868E-06)
number of electron 325.9999815 magnetization
augmentation part 9.2311640 magnetization
Broyden mixing:
rms(total) = 0.76939E-03 rms(broyden)= 0.76224E-03
rms(prec ) = 0.87286E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5067
7.6275 3.9562 2.8378 2.3074 2.3074 1.6160 1.0206 1.0206 1.1279 1.1279
0.9866 0.9866 0.8484 0.8484 0.2948 0.8350 0.8350 0.7948 0.7948 0.7289
0.7289 0.4775 0.5458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24105.47955176
-Hartree energ DENC = -38793.24658157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07143938
PAW double counting = 34638.15435783 -33968.65961236
entropy T*S EENTRO = -0.07859007
eigenvalues EBANDS = -2600.59038410
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98794491 eV
energy without entropy = -445.90935485 energy(sigma->0) = -445.96174822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.9864030E-05 (-0.1048146E-06)
number of electron 325.9999815 magnetization
augmentation part 9.2311640 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24105.47955176
-Hartree energ DENC = -38793.24550061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07154201
PAW double counting = 34638.30447221 -33968.80975631
entropy T*S EENTRO = -0.07859036
eigenvalues EBANDS = -2600.59154768
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98795478 eV
energy without entropy = -445.90936442 energy(sigma->0) = -445.96175799
--------------------------------------------------------------------------------------------------------
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 -89.9432 2 -89.9458 3 -89.9366 4 -89.9272 5 -90.0757
6 -90.0903 7 -89.8175 8 -90.2853 9 -89.8095 10 -90.2776
11 -89.7577 12 -89.9055 13 -89.9446 14 -89.9335 15 -90.0281
16 -90.2468 17 -90.1972 18 -89.9256 19 -90.2708 20 -89.9860
21 -90.2859 22 -89.9401 23 -89.9515 24 -89.9415 25 -89.9179
26 -89.9971 27 -90.1565 28 -89.8139 29 -90.2877 30 -89.8406
31 -90.2799 32 -89.9076 33 -89.9505 34 -89.9184 35 -89.9945
36 -90.2171 37 -90.3195 38 -89.9207 39 -90.2697 40 -89.9836
41 -90.2827 42 -90.0333 43 -76.0883 44 -76.8561 45 -77.0570
46 -77.0572 47 -76.8161 48 -76.2557 49 -77.0575 50 -77.0659
51 -76.3752 52 -76.8425 53 -77.0492 54 -77.0565 55 -76.8495
56 -76.5455 57 -77.0599 58 -77.0539 59 -40.0429 60 -40.3647
61 -40.3927 62 -39.9414 63 -39.3459 64 -40.3915 65 -40.3683
66 -39.9079 67 -40.0153 68 -40.3756 69 -40.3896 70 -39.9344
71 -40.3903 72 -40.3606 73 -37.3685 74 -67.8965 75 -80.2121
76 -79.4432 77 -80.2690 78 -79.6500 79 -77.7220 80 -79.1834
E-fermi : -0.9644 XC(G=0): -5.5301 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.6721 2.00000
2 -24.1643 2.00000
3 -24.0407 2.00000
4 -23.3618 2.00000
5 -22.9537 2.00000
6 -21.9413 2.00000
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23 -14.8496 2.00000
24 -12.4471 2.00000
25 -11.7529 2.00000
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31 -10.6374 2.00000
32 -10.4937 2.00000
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34 -10.3731 2.00000
35 -10.3632 2.00000
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39 -10.1208 2.00000
40 -10.0724 2.00000
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130 -3.5668 2.00000
131 -3.5394 2.00000
132 -3.4792 2.00000
133 -3.3864 2.00000
134 -3.3047 2.00000
135 -3.2407 2.00000
136 -3.2391 2.00000
137 -2.9382 2.00000
138 -2.6930 2.00000
139 -2.6831 2.00000
140 -2.6204 2.00000
141 -2.5120 2.00000
142 -2.4370 2.00000
143 -2.4191 2.00000
144 -2.3840 2.00000
145 -2.3790 2.00000
146 -2.3262 2.00000
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148 -2.3011 2.00000
149 -2.2701 2.00000
150 -2.1602 2.00000
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152 -2.0504 2.00000
153 -2.0359 2.00000
154 -1.9536 2.00000
155 -1.9185 2.00000
156 -1.9121 2.00000
157 -1.8576 2.00000
158 -1.7471 2.00000
159 -1.6592 2.00001
160 -1.5276 2.00050
161 -1.0998 1.90301
162 -1.0048 1.33412
163 -0.9866 1.18640
164 -0.6642 -0.05522
165 0.2234 -0.00000
166 0.5476 -0.00000
167 0.5541 -0.00000
168 0.6157 -0.00000
169 0.6163 -0.00000
170 0.6240 -0.00000
171 0.8029 -0.00000
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173 0.8831 -0.00000
174 0.8964 -0.00000
175 0.9912 -0.00000
176 1.0896 -0.00000
177 1.1439 -0.00000
178 1.2780 -0.00000
179 1.5248 -0.00000
180 1.5342 -0.00000
181 1.6255 -0.00000
182 1.6416 -0.00000
183 1.9742 -0.00000
184 1.9887 -0.00000
185 2.0465 -0.00000
186 2.1284 -0.00000
187 2.1828 -0.00000
188 2.2260 -0.00000
189 2.3132 -0.00000
190 2.3491 -0.00000
191 2.3781 -0.00000
192 2.3973 -0.00000
193 2.4472 -0.00000
194 2.4849 -0.00000
195 2.5394 -0.00000
196 2.7051 -0.00000
197 2.7195 -0.00000
198 2.7644 -0.00000
199 2.9108 -0.00000
200 2.9898 -0.00000
201 3.0848 -0.00000
202 3.0947 -0.00000
203 3.1042 -0.00000
204 3.1389 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.6712 2.00000
2 -24.1633 2.00000
3 -24.0406 2.00000
4 -23.3625 2.00000
5 -22.9520 2.00000
6 -21.9403 2.00000
7 -21.6402 2.00000
8 -21.6368 2.00000
9 -21.6067 2.00000
10 -21.6038 2.00000
11 -21.5198 2.00000
12 -21.4988 2.00000
13 -20.9485 2.00000
14 -20.9459 2.00000
15 -20.9096 2.00000
16 -20.9061 2.00000
17 -20.6739 2.00000
18 -20.6665 2.00000
19 -20.6184 2.00000
20 -20.5267 2.00000
21 -20.3646 2.00000
22 -20.0817 2.00000
23 -14.8486 2.00000
24 -11.9174 2.00000
25 -11.9129 2.00000
26 -11.2748 2.00000
27 -11.2609 2.00000
28 -11.0312 2.00000
29 -11.0251 2.00000
30 -10.9107 2.00000
31 -10.9066 2.00000
32 -10.7252 2.00000
33 -10.7085 2.00000
34 -10.5947 2.00000
35 -10.5616 2.00000
36 -10.3830 2.00000
37 -10.3756 2.00000
38 -10.3409 2.00000
39 -10.3339 2.00000
40 -9.7882 2.00000
41 -9.7615 2.00000
42 -9.6514 2.00000
43 -9.6417 2.00000
44 -9.5924 2.00000
45 -9.4835 2.00000
46 -9.4779 2.00000
47 -9.4368 2.00000
48 -9.3599 2.00000
49 -9.2630 2.00000
50 -8.7537 2.00000
51 -8.7131 2.00000
52 -8.5867 2.00000
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55 -8.4457 2.00000
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70 -6.5862 2.00000
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128 -3.7633 2.00000
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139 -3.1368 2.00000
140 -3.1111 2.00000
141 -3.0670 2.00000
142 -2.9975 2.00000
143 -2.9643 2.00000
144 -2.9032 2.00000
145 -2.6459 2.00000
146 -2.5578 2.00000
147 -2.4210 2.00000
148 -2.4171 2.00000
149 -2.3056 2.00000
150 -2.2911 2.00000
151 -2.2224 2.00000
152 -2.2193 2.00000
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155 -1.9992 2.00000
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160 -1.8666 2.00000
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162 -1.7404 2.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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3 -24.0404 2.00000
4 -23.3614 2.00000
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160 -1.3414 2.02277
161 -1.3286 2.02729
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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 30285.43586-36060.45131 29880.42911 52.67383 61.68075 -2.45362
Hartree 34690.91657-29681.63756 33784.04138 10.14387 70.09079 13.57353
E(xc) -1328.19952 -1329.76462 -1327.52725 0.28214 -0.16871 -0.24581
Local -69234.42709 61475.25491-67885.95066 -61.13881 -139.03240 -19.38259
n-local 888.94945 908.00066 908.39459 -1.19146 0.54179 3.93260
augment -22.33385 -20.77773 -24.13593 -0.20719 0.32803 0.90016
Kinetic 4568.00328 4545.52581 4502.62004 -1.60260 6.74272 2.80928
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.0986412 -19.2931844 -17.5720600 -1.0402106 0.1829666 -0.8664268
in kB -5.4074410 -14.6967220 -13.3856431 -0.7923879 0.1393762 -0.6600068
external PRESSURE = -11.1632687 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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0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.413E+02 0.110E+03 0.300E+02 0.466E+02 -.111E+03 -.347E+02 -.528E+01 0.923E+00 0.463E+01 0.443E-05 -.211E-03 0.120E-04
-.224E+02 -.127E+03 0.263E+02 0.268E+02 0.133E+03 -.268E+02 -.443E+01 -.646E+01 0.506E+00 -.402E-05 0.988E-03 0.334E-03
0.385E+02 -.846E+02 0.302E+02 -.438E+02 0.856E+02 -.345E+02 0.524E+01 -.100E+01 0.432E+01 0.615E-04 0.661E-03 0.817E-04
-.414E+02 0.111E+03 -.311E+02 0.467E+02 -.112E+03 0.358E+02 -.529E+01 0.854E+00 -.469E+01 0.113E-04 -.218E-03 -.913E-05
-.416E+02 0.111E+03 0.311E+02 0.469E+02 -.112E+03 -.358E+02 -.530E+01 0.881E+00 0.470E+01 -.808E-06 -.370E-03 -.225E-04
0.325E+02 -.860E+02 -.313E+02 -.373E+02 0.870E+02 0.356E+02 0.484E+01 -.103E+01 -.434E+01 -.271E-03 0.622E-03 0.140E-03
-.416E+02 0.111E+03 -.310E+02 0.469E+02 -.112E+03 0.357E+02 -.530E+01 0.866E+00 -.470E+01 -.111E-04 -.369E-03 0.933E-05
-.412E+02 0.110E+03 0.304E+02 0.465E+02 -.111E+03 -.350E+02 -.527E+01 0.868E+00 0.465E+01 0.254E-04 -.213E-03 -.130E-04
0.364E+01 -.550E+02 0.194E+00 -.371E+01 0.487E+02 -.607E+00 0.193E-01 0.665E+01 0.402E+00 0.726E-04 -.211E-02 -.998E-04
0.275E+02 -.595E+03 -.588E+02 -.329E+02 0.609E+03 0.586E+02 0.535E+01 -.138E+02 0.257E+00 0.355E-03 0.110E-02 0.103E-02
-.209E+03 -.822E+03 -.496E+02 0.254E+03 0.837E+03 0.407E+02 -.445E+02 -.148E+02 0.888E+01 -.565E-02 0.427E-02 -.384E-02
0.126E+03 -.866E+03 0.336E+03 -.144E+03 0.884E+03 -.373E+03 0.174E+02 -.181E+02 0.372E+02 0.283E-02 0.332E-02 0.608E-02
0.407E+02 -.804E+03 -.321E+03 -.505E+02 0.818E+03 0.365E+03 0.978E+01 -.136E+02 -.443E+02 -.250E-02 0.396E-02 -.812E-02
0.189E+03 -.754E+03 -.318E+02 -.212E+03 0.764E+03 0.389E+02 0.223E+02 -.102E+02 -.700E+01 0.623E-02 0.732E-02 0.359E-02
0.112E+02 -.815E+03 -.234E+02 -.114E+02 0.861E+03 0.260E+02 0.200E+00 -.459E+02 -.258E+01 0.131E-03 -.744E-02 -.375E-03
-.240E+03 -.699E+03 0.231E+03 0.273E+03 0.703E+03 -.247E+03 -.329E+02 -.347E+01 0.152E+02 -.196E-02 0.778E-02 0.101E-01
-----------------------------------------------------------------------------------------------
-.754E+02 0.711E+02 0.359E+02 -.171E-12 -.102E-11 -.284E-13 0.755E+02 -.712E+02 -.359E+02 -.169E-02 0.759E-01 0.728E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.51082 7.79827 0.67832 0.002419 0.006292 0.000834
6.51537 9.75660 4.81612 -0.001459 0.007700 0.001801
0.76294 7.79094 2.08757 0.003080 0.003769 0.001837
0.76508 9.71467 3.44537 0.003575 0.006277 0.012925
6.59462 13.74282 4.76284 0.026302 0.007836 0.022105
0.79902 13.62379 3.30551 0.019357 -0.002777 -0.012476
6.50364 11.62242 0.71677 -0.000123 0.006610 -0.008166
6.48225 5.82401 4.79304 0.000560 -0.001309 -0.000337
0.76457 11.61800 2.09059 0.002034 -0.013478 -0.017495
0.73299 5.80431 3.39907 0.002655 -0.000557 0.004435
2.69983 16.69217 5.60465 -0.071976 0.051357 0.137907
6.51442 7.80500 6.12496 0.002745 0.000191 0.002586
6.51192 9.73856 10.17290 0.005638 0.002868 -0.010552
0.76607 7.84062 7.52760 0.003690 0.004084 -0.003604
0.77198 9.83380 8.80797 -0.000793 0.005743 -0.010176
6.53010 13.61695 10.30789 0.005552 0.005121 -0.000674
0.79216 13.76151 8.89466 0.016216 0.093569 -0.025652
6.52279 11.75887 6.07527 0.003272 0.008499 -0.005129
6.48289 5.80647 10.21509 0.003235 0.000541 -0.002300
0.77674 11.82465 7.48396 0.000552 -0.012612 -0.010979
0.73734 5.83675 8.83177 0.003172 0.006223 -0.001391
2.67847 7.79908 0.67912 0.002203 -0.002538 0.001602
2.68218 9.76148 4.81333 0.005081 -0.034538 -0.017645
4.59469 7.80273 2.08664 -0.000136 0.007334 0.002829
4.60085 9.72512 3.45025 0.002234 0.012351 0.003062
2.70711 13.70694 4.71148 -0.007569 -0.024142 0.027667
4.66333 13.71312 3.36811 -0.006223 0.018126 0.008566
2.70834 11.61960 0.74363 0.009068 -0.000974 0.006316
2.64800 5.81929 4.79134 0.001029 0.006982 -0.001848
4.61955 11.66769 2.14906 0.010655 0.011886 0.003920
4.56569 5.81632 3.40154 0.000630 -0.002508 0.001092
2.67555 7.80454 6.11801 -0.000531 -0.006855 0.006104
2.68844 9.74433 10.18341 0.000831 -0.004283 -0.007526
4.59268 7.81853 7.51637 0.000708 0.006747 -0.002875
4.59767 9.79675 8.80321 0.004836 0.011880 -0.007630
2.71059 13.60173 10.33300 0.003215 -0.000772 0.018558
4.60331 13.71720 8.87538 -0.011300 0.037725 -0.009433
2.69301 11.76016 6.07236 0.003670 -0.021808 0.011715
2.65315 5.80639 10.21668 0.002096 -0.001666 -0.001628
4.60608 11.77893 7.48784 0.003846 -0.002762 -0.002535
4.56718 5.82440 8.82800 0.001623 0.000695 0.001148
4.50597 16.79198 8.07964 -0.011634 -0.035563 -0.026283
2.58835 14.99239 5.68482 -0.009860 0.022735 -0.005113
0.86544 14.93024 2.25798 0.001556 0.011140 -0.001921
2.56629 4.51361 5.85635 0.001217 0.009260 0.004242
0.64826 4.49406 2.34000 0.003214 0.000963 -0.001029
2.78977 14.92506 0.50840 -0.006872 0.001027 0.006591
0.84278 15.30963 8.45426 -0.020838 -0.090196 0.048321
2.56608 4.50203 0.44509 0.002412 -0.001014 0.002596
0.65107 4.55708 7.73660 0.002746 0.001798 -0.001164
6.70713 14.96318 5.84591 0.011950 -0.028893 -0.007387
4.72814 14.97614 2.27310 0.014284 -0.007892 -0.015851
6.39587 4.52065 5.86044 0.003552 -0.002788 0.000669
4.48300 4.50858 2.33918 0.003123 -0.003350 0.000091
6.60015 14.94383 0.48062 -0.001684 0.012516 0.003831
4.55297 15.12516 8.06677 -0.041253 0.033759 0.011540
6.39772 4.50190 0.44319 0.002478 -0.001979 0.000598
4.48153 4.53757 7.74133 0.003967 -0.000410 -0.000424
0.09578 15.05088 1.61511 -0.007068 0.002197 -0.009245
7.15565 4.43927 6.51330 -0.000394 -0.002294 -0.001098
1.40691 4.40367 1.68845 0.000316 0.000193 0.001847
2.01998 15.04848 1.15719 -0.007022 0.003377 0.001930
0.85477 15.84995 7.60992 0.108970 0.026633 -0.089847
7.15650 4.40831 1.09426 0.000165 -0.000887 -0.001751
1.41402 4.45826 7.08952 0.000539 0.003499 0.001810
7.27760 15.76438 5.75307 -0.020880 -0.000475 0.003760
3.94435 15.08523 1.64547 0.006595 0.008338 -0.007985
3.32546 4.42547 6.50847 0.000688 0.005778 -0.002383
5.24167 4.41690 1.68770 -0.000743 -0.001923 0.000830
5.84086 15.06153 1.14587 -0.002104 -0.001382 0.005940
3.32471 4.41239 1.09689 0.000537 -0.001000 -0.001297
5.24264 4.44659 7.09087 0.000921 -0.000840 0.002986
3.34822 19.07241 7.08818 -0.050126 0.256931 -0.011672
3.39064 17.44970 7.00108 -0.034629 -0.023590 0.037137
6.00775 17.24531 7.79176 -0.015291 0.063714 -0.006176
2.04152 17.30093 4.25695 -0.108237 0.050289 0.055212
4.18763 17.19779 9.59389 -0.016917 -0.004896 -0.028440
1.07980 16.75726 6.34337 -0.008393 -0.067973 0.019543
3.34748 20.05642 7.14635 0.002174 -0.166507 0.012117
4.23229 16.70680 4.90274 0.136876 -0.267128 -0.119482
-----------------------------------------------------------------------------------
total drift: 0.028220 -0.025854 0.078895
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.9879547770 eV
energy without entropy= -445.9093644153 energy(sigma->0) = -445.96175799
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.924 0.057 1.706
2 0.723 0.930 0.062 1.714
3 0.725 0.925 0.057 1.707
4 0.723 0.934 0.062 1.719
5 0.705 0.918 0.172 1.796
6 0.714 0.920 0.153 1.787
7 0.727 0.939 0.059 1.725
8 0.707 0.914 0.148 1.769
9 0.727 0.939 0.060 1.726
10 0.706 0.916 0.149 1.771
11 0.596 0.893 0.459 1.948
12 0.725 0.927 0.057 1.709
13 0.723 0.932 0.062 1.717
14 0.726 0.921 0.056 1.703
15 0.723 0.916 0.059 1.699
16 0.719 0.903 0.153 1.775
17 0.708 0.905 0.184 1.798
18 0.727 0.918 0.055 1.701
19 0.706 0.917 0.149 1.773
20 0.727 0.910 0.054 1.691
21 0.706 0.914 0.149 1.769
22 0.724 0.925 0.057 1.706
23 0.723 0.929 0.061 1.714
24 0.725 0.924 0.057 1.705
25 0.723 0.934 0.063 1.719
26 0.706 0.927 0.184 1.817
27 0.714 0.905 0.152 1.772
28 0.727 0.939 0.059 1.725
29 0.706 0.914 0.148 1.769
30 0.728 0.929 0.058 1.715
31 0.707 0.915 0.148 1.770
32 0.725 0.926 0.057 1.708
33 0.723 0.931 0.062 1.716
34 0.725 0.924 0.057 1.707
35 0.723 0.923 0.060 1.707
36 0.719 0.906 0.154 1.778
37 0.707 0.903 0.176 1.786
38 0.727 0.920 0.056 1.703
39 0.706 0.917 0.149 1.773
40 0.725 0.916 0.055 1.696
41 0.706 0.915 0.149 1.770
42 0.629 0.950 0.479 2.058
43 1.244 2.953 0.006 4.203
44 1.247 2.938 0.009 4.195
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.248 2.937 0.009 4.194
48 1.241 2.954 0.008 4.202
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 4.199
52 1.247 2.940 0.009 4.196
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.936 0.009 4.193
56 1.238 2.964 0.005 4.207
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 0.135 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 0.141 0.006 0.000 0.147
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 0.141
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.130 0.007 0.000 0.137
74 1.009 2.074 0.006 3.089
75 1.475 3.749 0.006 5.229
76 1.473 3.751 0.005 5.230
77 1.474 3.749 0.006 5.228
78 1.471 3.740 0.003 5.214
79 1.471 3.739 0.006 5.217
80 1.475 3.732 0.004 5.212
--------------------------------------------------
tot 61.80 110.34 5.04 177.18
total amount of memory used by VASP MPI-rank0 810208. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9193. 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): 780.606
User time (sec): 778.794
System time (sec): 1.812
Elapsed time (sec): 780.723
Maximum memory used (kb): 1587156.
Average memory used (kb): N/A
Minor page faults: 169080
Major page faults: 0
Voluntary context switches: 8339