iterations/neb0_image08_iter51_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 19:37:36
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 0.849 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 0.099 0.307 0.193- 4 2.35 22 2.38 1 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 2 2.35 3 2.35 23 2.36
5 0.859 0.542 0.438- 51 1.64 6 2.37 27 2.38 18 2.38
6 0.105 0.538 0.307- 44 1.68 9 2.36 5 2.37 26 2.37
7 0.850 0.459 0.066- 13 2.34 16 2.35 30 2.36 9 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 0.194- 4 2.34 6 2.36 28 2.36 7 2.37
10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.351 0.662 0.517- 76 1.63 43 1.70 80 1.71 78 1.73 74 1.75
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.850 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.100 0.309 0.694- 15 2.37 12 2.37 32 2.37 21 2.39
15 0.100 0.388 0.813- 13 2.36 33 2.36 14 2.37 20 2.39
16 0.851 0.537 0.951- 55 1.67 7 2.35 17 2.38 37 2.39
17 0.102 0.543 0.823- 48 1.62 16 2.38 36 2.38 20 2.40
18 0.851 0.464 0.561- 2 2.37 20 2.38 5 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 0.349 0.308 0.063- 33 2.36 3 2.38 24 2.38 39 2.38
23 0.349 0.386 0.444- 25 2.36 4 2.36 32 2.36 38 2.37
24 0.599 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 2.36 24 2.36
26 0.356 0.542 0.434- 43 1.62 27 2.36 6 2.37 38 2.38
27 0.608 0.540 0.309- 52 1.67 26 2.36 30 2.37 5 2.38
28 0.352 0.459 0.068- 33 2.34 36 2.34 9 2.36 30 2.37
29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.602 0.460 0.196- 25 2.34 7 2.36 27 2.37 28 2.37
31 0.596 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.564- 23 2.36 14 2.37 34 2.37 29 2.39
33 0.350 0.384 0.940- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.387 0.812- 13 2.36 33 2.36 34 2.36 40 2.38
36 0.352 0.537 0.953- 47 1.67 28 2.34 37 2.38 17 2.38
37 0.600 0.541 0.821- 56 1.63 36 2.38 40 2.38 16 2.39
38 0.351 0.465 0.561- 23 2.37 40 2.38 20 2.38 26 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 0.590 0.662 0.747- 75 1.60 77 1.60 56 1.66 74 1.69
43 0.361 0.595 0.518- 26 1.62 11 1.70
44 0.112 0.589 0.209- 59 1.01 6 1.68
45 0.335 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.364 0.589 0.047- 62 1.01 36 1.67
48 0.120 0.604 0.779- 63 0.98 17 1.62
49 0.334 0.178 0.041- 71 1.00 39 1.69
50 0.085 0.180 0.714- 65 1.01 21 1.69
51 0.869 0.592 0.536- 66 0.98 5 1.64
52 0.616 0.591 0.211- 67 1.01 27 1.67
53 0.834 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 1.01 16 1.67
56 0.597 0.596 0.746- 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 0.012 0.594 0.150- 44 1.01
60 0.934 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.264 0.594 0.106- 47 1.01
63 0.091 0.624 0.705- 48 0.98
64 0.934 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.946 0.622 0.525- 51 0.98
67 0.514 0.595 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 0.105- 55 1.01
71 0.434 0.174 0.101- 49 1.00
72 0.684 0.175 0.654- 58 1.01
73 0.436 0.752 0.658- 79 1.00
74 0.439 0.688 0.652- 42 1.69 11 1.75
75 0.786 0.680 0.718- 42 1.60
76 0.275 0.681 0.384- 11 1.63
77 0.551 0.679 0.886- 42 1.60
78 0.141 0.664 0.576- 11 1.73
79 0.436 0.791 0.659- 73 1.00
80 0.557 0.676 0.467- 11 1.71
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)
0.849359090 0.307680430 0.062783110
0.849945870 0.385173690 0.444444680
0.099293900 0.307455370 0.192718950
0.099481740 0.383457280 0.317854050
0.858760690 0.542026180 0.438464770
0.104998550 0.538214770 0.306677140
0.849624190 0.458691210 0.066123860
0.845588310 0.229768600 0.442199700
0.100161370 0.458801630 0.193637760
0.095404860 0.229026690 0.313742140
0.350783660 0.661864920 0.516859390
0.849737850 0.308013920 0.564977430
0.849765460 0.384266900 0.938877050
0.099649770 0.309201500 0.694286240
0.100379520 0.387758910 0.812706450
0.851156880 0.537290570 0.950865340
0.101874040 0.542767190 0.822513120
0.850898970 0.464125010 0.561198520
0.845605570 0.229039450 0.942612620
0.100557390 0.466600070 0.691494600
0.095776860 0.230160700 0.814920960
0.349229830 0.307722310 0.062793370
0.349487030 0.385850480 0.444371190
0.599267390 0.307837930 0.192638590
0.599980920 0.383776650 0.318387290
0.356113360 0.542066490 0.434122160
0.608188420 0.539940590 0.309151060
0.352324110 0.458587830 0.068035730
0.345397110 0.229661550 0.442017680
0.602458490 0.459859440 0.196419750
0.595549450 0.229411360 0.313873660
0.349034260 0.308201360 0.564435730
0.350397070 0.384449780 0.939592210
0.599181640 0.308470800 0.693570410
0.599796140 0.386500910 0.812464110
0.351721680 0.536816920 0.952800420
0.599775590 0.540699450 0.821205440
0.350705950 0.465176610 0.560916540
0.345786730 0.229033220 0.942736320
0.600539900 0.464776350 0.691415420
0.595596170 0.229757200 0.814665560
0.590497570 0.661662730 0.747312990
0.360656280 0.594960850 0.517575670
0.112373080 0.589441830 0.209053160
0.334646040 0.178198160 0.540586620
0.084303560 0.177308040 0.215949790
0.364127230 0.588980130 0.046845250
0.120107030 0.603728760 0.778711470
0.334498870 0.177524830 0.041074320
0.084637450 0.179555820 0.714030120
0.868929140 0.591673440 0.535930110
0.615593210 0.591036510 0.211339230
0.834381150 0.178384580 0.540923180
0.584691040 0.177768070 0.215864110
0.861165420 0.589756350 0.044375590
0.596963740 0.596258990 0.745585710
0.834570590 0.177521300 0.040908210
0.584519750 0.178921400 0.714441420
0.012048750 0.593893230 0.149526270
0.933547680 0.175152620 0.601170410
0.183294580 0.173757180 0.155799540
0.263555440 0.594068690 0.106281520
0.091480810 0.624463430 0.704681310
0.933555870 0.173904860 0.101053440
0.184176710 0.175775690 0.654245590
0.945939650 0.622428950 0.525274860
0.514192790 0.594980570 0.152402830
0.433737770 0.174706530 0.600776500
0.683676690 0.174175710 0.155720750
0.762052420 0.594549660 0.105253960
0.433509320 0.174022560 0.101230010
0.683845120 0.175410010 0.654388810
0.436419910 0.751899130 0.657570720
0.438569740 0.688418760 0.652486920
0.786041970 0.679560740 0.718450420
0.275218770 0.680670070 0.383711470
0.550962060 0.678917350 0.886235400
0.141069190 0.663951620 0.575998880
0.436092280 0.791483820 0.658800190
0.557058260 0.675579140 0.467114090
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)
0.84935909 0.30768043 0.06278311
0.84994587 0.38517369 0.44444468
0.09929390 0.30745537 0.19271895
0.09948174 0.38345728 0.31785405
0.85876069 0.54202618 0.43846477
0.10499855 0.53821477 0.30667714
0.84962419 0.45869121 0.06612386
0.84558831 0.22976860 0.44219970
0.10016137 0.45880163 0.19363776
0.09540486 0.22902669 0.31374214
0.35078366 0.66186492 0.51685939
0.84973785 0.30801392 0.56497743
0.84976546 0.38426690 0.93887705
0.09964977 0.30920150 0.69428624
0.10037952 0.38775891 0.81270645
0.85115688 0.53729057 0.95086534
0.10187404 0.54276719 0.82251312
0.85089897 0.46412501 0.56119852
0.84560557 0.22903945 0.94261262
0.10055739 0.46660007 0.69149460
0.09577686 0.23016070 0.81492096
0.34922983 0.30772231 0.06279337
0.34948703 0.38585048 0.44437119
0.59926739 0.30783793 0.19263859
0.59998092 0.38377665 0.31838729
0.35611336 0.54206649 0.43412216
0.60818842 0.53994059 0.30915106
0.35232411 0.45858783 0.06803573
0.34539711 0.22966155 0.44201768
0.60245849 0.45985944 0.19641975
0.59554945 0.22941136 0.31387366
0.34903426 0.30820136 0.56443573
0.35039707 0.38444978 0.93959221
0.59918164 0.30847080 0.69357041
0.59979614 0.38650091 0.81246411
0.35172168 0.53681692 0.95280042
0.59977559 0.54069945 0.82120544
0.35070595 0.46517661 0.56091654
0.34578673 0.22903322 0.94273632
0.60053990 0.46477635 0.69141542
0.59559617 0.22975720 0.81466556
0.59049757 0.66166273 0.74731299
0.36065628 0.59496085 0.51757567
0.11237308 0.58944183 0.20905316
0.33464604 0.17819816 0.54058662
0.08430356 0.17730804 0.21594979
0.36412723 0.58898013 0.04684525
0.12010703 0.60372876 0.77871147
0.33449887 0.17752483 0.04107432
0.08463745 0.17955582 0.71403012
0.86892914 0.59167344 0.53593011
0.61559321 0.59103651 0.21133923
0.83438115 0.17838458 0.54092318
0.58469104 0.17776807 0.21586411
0.86116542 0.58975635 0.04437559
0.59696374 0.59625899 0.74558571
0.83457059 0.17752130 0.04090821
0.58451975 0.17892140 0.71444142
0.01204875 0.59389323 0.14952627
0.93354768 0.17515262 0.60117041
0.18329458 0.17375718 0.15579954
0.26355544 0.59406869 0.10628152
0.09148081 0.62446343 0.70468131
0.93355587 0.17390486 0.10105344
0.18417671 0.17577569 0.65424559
0.94593965 0.62242895 0.52527486
0.51419279 0.59498057 0.15240283
0.43373777 0.17470653 0.60077650
0.68367669 0.17417571 0.15572075
0.76205242 0.59454966 0.10525396
0.43350932 0.17402256 0.10123001
0.68384512 0.17541001 0.65438881
0.43641991 0.75189913 0.65757072
0.43856974 0.68841876 0.65248692
0.78604197 0.67956074 0.71845042
0.27521877 0.68067007 0.38371147
0.55096206 0.67891735 0.88623540
0.14106919 0.66395162 0.57599888
0.43609228 0.79148382 0.65880019
0.55705826 0.67557914 0.46711409
position of ions in cartesian coordinates (Angst):
6.50872364 7.79237611 0.68039689
6.51322020 9.75498591 4.81656255
0.76089909 7.78667619 2.08854537
0.76233852 9.71151576 3.44466698
6.58076904 13.72746344 4.75175671
0.80461439 13.63093491 3.32353990
6.51075513 11.61690532 0.71660146
6.47982778 5.81916552 4.79223312
0.76754659 11.61970184 2.09850275
0.73109698 5.80037576 3.40010514
2.68809026 16.76252334 5.60133959
6.51162612 7.80082214 6.12280730
6.51183770 9.73202036 10.17485470
0.76362615 7.83089903 7.52416050
0.76921830 9.82045971 8.80751110
6.52250029 13.60752843 10.30477491
0.78067096 13.74623041 8.91378853
6.52052390 11.75452283 6.08185427
6.47996004 5.80069892 10.21533804
0.77058134 11.81720669 7.49390677
0.73394766 5.82909592 8.83151032
2.67618311 7.79343677 0.68050808
2.67815406 9.77212643 4.81576612
4.59224594 7.79636498 2.08767449
4.59771379 9.71960419 3.45044584
2.72893229 13.72848434 4.70469472
4.66060868 13.67464337 3.35035042
2.69989489 11.61428710 0.73732090
2.64681259 5.81645435 4.79026052
4.61669965 11.64649215 2.12865190
4.56375499 5.81011799 3.40153046
2.67468444 7.80556928 6.11693676
2.68512779 9.73665202 10.18260507
4.59158883 7.81239317 7.51640286
4.59629780 9.78859935 8.80488480
2.69527841 13.59553268 10.32574588
4.59614032 13.69386241 8.89961687
2.68749477 11.78115586 6.07879838
2.64979829 5.80054114 10.21667861
4.60199731 11.77101880 7.49304867
4.56411301 5.81887680 8.82874249
4.52504193 16.75740263 8.09882517
2.76374514 15.06809748 5.60910211
0.86112615 14.92832167 2.26556345
2.56442607 4.51308224 5.85847775
0.64602661 4.49053888 2.34030402
2.79034338 14.91662857 0.50767415
0.92039218 15.29015532 8.43909867
2.56329829 4.49602935 0.44513309
0.64858524 4.54746661 7.73813006
6.65869089 14.98483988 5.80801394
4.71735233 14.96870886 2.29033818
6.39394619 4.51780355 5.86212514
4.48054591 4.50218969 2.33937548
6.59919673 14.93628727 0.48090981
4.57459284 15.10097443 8.08010619
6.39539789 4.49593995 0.44333291
4.47923330 4.53139916 7.74258742
0.09233078 15.04105872 1.62045506
7.15386923 4.43595028 6.51504004
1.40460470 4.40060909 1.68844012
2.01965169 15.04550246 1.15180047
0.70102660 15.81528572 7.63681457
7.15393199 4.40434927 1.09514240
1.41136455 4.45173028 7.09022956
7.24883013 15.76376007 5.69254023
3.94031077 15.06859691 1.65162909
3.32377591 4.42465252 6.51077113
5.23908284 4.41120887 1.68758626
5.83968390 15.05768360 1.14066453
3.32202527 4.40733016 1.09705594
5.24037354 4.44246900 7.09178168
3.34432941 19.04274775 7.12626486
3.36080377 17.43503120 7.07117040
6.02351822 17.21069121 7.78603400
2.10902896 17.23878633 4.15838097
4.22207736 17.19439659 9.60436345
1.08102731 16.81537152 6.24224962
3.34181875 20.04527752 7.13958895
4.26879315 17.10985242 5.06223684
--------------------------------------------------------------------------------------------------------
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 810205. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9190. 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 2348
Maximum index for augmentation-charges 4209 (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 : 1696
total energy-change (2. order) : 0.2102531E+04 (-0.1160327E+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 = 23811.69322089
-Hartree energ DENC = -37987.15713972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.13332214
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00612744
eigenvalues EBANDS = -532.23228401
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2102.53059963 eV
energy without entropy = 2102.52447219 energy(sigma->0) = 2102.52855715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.2244584E+04 (-0.2154236E+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 = 23811.69322089
-Hartree energ DENC = -37987.15713972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.13332214
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01741682
eigenvalues EBANDS = -2776.82708856
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.05291554 eV
energy without entropy = -142.07033236 energy(sigma->0) = -142.05872115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.3240924E+03 (-0.3208035E+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 = 23811.69322089
-Hartree energ DENC = -37987.15713972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.13332214
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02153536
eigenvalues EBANDS = -3100.88052133
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.14530049 eV
energy without entropy = -466.12376513 energy(sigma->0) = -466.13812204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.1278156E+02 (-0.1273077E+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 = 23811.69322089
-Hartree energ DENC = -37987.15713972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.13332214
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02430639
eigenvalues EBANDS = -3113.65930645
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.92685664 eV
energy without entropy = -478.90255025 energy(sigma->0) = -478.91875451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.4615954E+00 (-0.4613730E+00)
number of electron 325.9999878 magnetization
augmentation part 12.2163807 magnetization
Broyden mixing:
rms(total) = 0.42744E+01 rms(broyden)= 0.42711E+01
rms(prec ) = 0.44612E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23811.69322089
-Hartree energ DENC = -37987.15713972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.13332214
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02439167
eigenvalues EBANDS = -3114.12081659
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.38845206 eV
energy without entropy = -479.36406039 energy(sigma->0) = -479.38032150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.3176473E+02 (-0.1440552E+02)
number of electron 325.9999894 magnetization
augmentation part 9.4308808 magnetization
Broyden mixing:
rms(total) = 0.27058E+01 rms(broyden)= 0.27039E+01
rms(prec ) = 0.27648E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9077
0.9077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23811.69322089
-Hartree energ DENC = -38392.95151429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.45523907
PAW double counting = 19900.84753389 -19231.90086792
entropy T*S EENTRO = 0.01065165
eigenvalues EBANDS = -2696.65986289
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.62372539 eV
energy without entropy = -447.63437704 energy(sigma->0) = -447.62727594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.6918333E+00 (-0.5726276E+01)
number of electron 325.9999884 magnetization
augmentation part 9.1192720 magnetization
Broyden mixing:
rms(total) = 0.13641E+01 rms(broyden)= 0.13623E+01
rms(prec ) = 0.14335E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9972
1.2003 0.7940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23811.69322089
-Hartree energ DENC = -38444.36525420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.43781154
PAW double counting = 26855.83377743 -26186.89472782
entropy T*S EENTRO = -0.01385546
eigenvalues EBANDS = -2649.88840531
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.31555873 eV
energy without entropy = -448.30170327 energy(sigma->0) = -448.31094025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2464
total energy-change (2. order) : 0.1420891E+01 (-0.8341629E+00)
number of electron 325.9999894 magnetization
augmentation part 9.0134888 magnetization
Broyden mixing:
rms(total) = 0.99441E+00 rms(broyden)= 0.99182E+00
rms(prec ) = 0.10724E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0211
1.2827 1.2827 0.4977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23811.69322089
-Hartree energ DENC = -38451.64343984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.04617695
PAW double counting = 30825.26083703 -30155.95307620
entropy T*S EENTRO = 0.00420958
eigenvalues EBANDS = -2644.18446992
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.89466729 eV
energy without entropy = -446.89887688 energy(sigma->0) = -446.89607049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.4991431E+00 (-0.1301827E+01)
number of electron 325.9999886 magnetization
augmentation part 9.4230702 magnetization
Broyden mixing:
rms(total) = 0.55684E+00 rms(broyden)= 0.55242E+00
rms(prec ) = 0.64432E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1388
2.2156 0.9622 0.9622 0.4153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23811.69322089
-Hartree energ DENC = -38467.18046724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.33987038
PAW double counting = 32884.73900615 -32215.23493384
entropy T*S EENTRO = -0.01378339
eigenvalues EBANDS = -2629.62031129
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.39552414 eV
energy without entropy = -446.38174075 energy(sigma->0) = -446.39092968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2232
total energy-change (2. order) : 0.3121041E+00 (-0.8892232E-01)
number of electron 325.9999898 magnetization
augmentation part 9.0912023 magnetization
Broyden mixing:
rms(total) = 0.60228E+00 rms(broyden)= 0.59808E+00
rms(prec ) = 0.67984E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0799
2.2706 1.0459 1.0459 0.6904 0.3468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23811.69322089
-Hartree energ DENC = -38497.27450944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38866985
PAW double counting = 34970.04622029 -34300.78147878
entropy T*S EENTRO = 0.00175942
eigenvalues EBANDS = -2602.03917650
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.08342006 eV
energy without entropy = -446.08517948 energy(sigma->0) = -446.08400654
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.3088272E+00 (-0.3528906E+00)
number of electron 325.9999888 magnetization
augmentation part 9.2954425 magnetization
Broyden mixing:
rms(total) = 0.30229E+00 rms(broyden)= 0.29714E+00
rms(prec ) = 0.34726E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0661
2.3058 1.3306 0.9470 0.9470 0.5471 0.3194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23811.69322089
-Hartree energ DENC = -38502.34037122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.66898224
PAW double counting = 35000.54905498 -34331.18820028
entropy T*S EENTRO = -0.05669286
eigenvalues EBANDS = -2596.98246081
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.77459285 eV
energy without entropy = -445.71789999 energy(sigma->0) = -445.75569523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.7544215E-02 (-0.1013671E+00)
number of electron 325.9999893 magnetization
augmentation part 9.1536327 magnetization
Broyden mixing:
rms(total) = 0.22318E+00 rms(broyden)= 0.22105E+00
rms(prec ) = 0.24969E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0585
2.2018 1.6921 0.8604 0.8604 0.9440 0.5415 0.3095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23811.69322089
-Hartree energ DENC = -38500.89015717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.84426863
PAW double counting = 34977.64284423 -34308.25143836
entropy T*S EENTRO = -0.04922837
eigenvalues EBANDS = -2598.63843270
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76704863 eV
energy without entropy = -445.71782027 energy(sigma->0) = -445.75063918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.8860491E-02 (-0.6796872E-01)
number of electron 325.9999888 magnetization
augmentation part 9.2865985 magnetization
Broyden mixing:
rms(total) = 0.24110E+00 rms(broyden)= 0.23927E+00
rms(prec ) = 0.27767E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1132
2.3062 2.3062 0.8688 0.8688 0.8925 0.8925 0.4711 0.2993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23811.69322089
-Hartree energ DENC = -38500.61908494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.77347770
PAW double counting = 34816.24862824 -34146.77437030
entropy T*S EENTRO = -0.06682645
eigenvalues EBANDS = -2598.91282847
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.77590912 eV
energy without entropy = -445.70908268 energy(sigma->0) = -445.75363364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) : 0.2913165E-01 (-0.2847998E-01)
number of electron 325.9999892 magnetization
augmentation part 9.2030913 magnetization
Broyden mixing:
rms(total) = 0.62689E-01 rms(broyden)= 0.59797E-01
rms(prec ) = 0.68003E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1680
2.6942 2.5461 1.0192 0.8490 0.8490 0.9047 0.9047 0.4482 0.2968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23811.69322089
-Hartree energ DENC = -38500.34338460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.87299097
PAW double counting = 34728.45737250 -34058.96834958
entropy T*S EENTRO = -0.07163944
eigenvalues EBANDS = -2599.26886241
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.74677748 eV
energy without entropy = -445.67513803 energy(sigma->0) = -445.72289766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.6268864E-02 (-0.1562532E-02)
number of electron 325.9999892 magnetization
augmentation part 9.2125109 magnetization
Broyden mixing:
rms(total) = 0.49622E-01 rms(broyden)= 0.49532E-01
rms(prec ) = 0.56759E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1210
2.7380 2.4900 1.1772 0.9026 0.9026 0.7956 0.7956 0.6475 0.4634 0.2975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23811.69322089
-Hartree energ DENC = -38499.94935984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.90208801
PAW double counting = 34646.65274196 -33977.12786124
entropy T*S EENTRO = -0.07345459
eigenvalues EBANDS = -2599.73229574
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75304634 eV
energy without entropy = -445.67959175 energy(sigma->0) = -445.72856147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.3749869E-03 (-0.4744654E-03)
number of electron 325.9999892 magnetization
augmentation part 9.2219537 magnetization
Broyden mixing:
rms(total) = 0.22582E-01 rms(broyden)= 0.22522E-01
rms(prec ) = 0.26252E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1164
2.8922 2.4210 1.3285 0.9803 0.9803 0.8578 0.7672 0.7672 0.2973 0.4504
0.5375
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23811.69322089
-Hartree energ DENC = -38500.27990768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.92705134
PAW double counting = 34645.66506705 -33976.14171186
entropy T*S EENTRO = -0.07522969
eigenvalues EBANDS = -2599.42303559
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75267135 eV
energy without entropy = -445.67744166 energy(sigma->0) = -445.72759479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.1710176E-02 (-0.1715708E-03)
number of electron 325.9999891 magnetization
augmentation part 9.2281157 magnetization
Broyden mixing:
rms(total) = 0.14273E-01 rms(broyden)= 0.13984E-01
rms(prec ) = 0.17421E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1609
2.9294 2.2464 2.2464 0.9106 0.9106 0.8946 0.8946 0.7509 0.7509 0.2973
0.4543 0.6451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23811.69322089
-Hartree energ DENC = -38500.65666402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95579478
PAW double counting = 34648.30090997 -33978.78286086
entropy T*S EENTRO = -0.07725663
eigenvalues EBANDS = -2599.06939987
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75438153 eV
energy without entropy = -445.67712490 energy(sigma->0) = -445.72862932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.2668596E-02 (-0.4992088E-04)
number of electron 325.9999891 magnetization
augmentation part 9.2229780 magnetization
Broyden mixing:
rms(total) = 0.42843E-02 rms(broyden)= 0.42245E-02
rms(prec ) = 0.64587E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2126
3.2397 2.4388 2.3971 0.9424 0.9424 1.1173 0.7693 0.7693 0.9364 0.8411
0.2973 0.4537 0.6190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23811.69322089
-Hartree energ DENC = -38500.69469494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97610330
PAW double counting = 34656.99335538 -33987.48407302
entropy T*S EENTRO = -0.07659505
eigenvalues EBANDS = -2599.04624090
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75705012 eV
energy without entropy = -445.68045508 energy(sigma->0) = -445.73151844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.2389090E-02 (-0.5993057E-04)
number of electron 325.9999891 magnetization
augmentation part 9.2299496 magnetization
Broyden mixing:
rms(total) = 0.20896E-01 rms(broyden)= 0.20826E-01
rms(prec ) = 0.24357E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1952
3.1895 2.4660 2.4660 0.9860 0.9860 1.0877 1.0877 0.7688 0.7688 0.9008
0.2973 0.4536 0.6374 0.6374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23811.69322089
-Hartree energ DENC = -38500.32040095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.96492579
PAW double counting = 34643.63587299 -33974.12492300
entropy T*S EENTRO = -0.07766461
eigenvalues EBANDS = -2599.41234453
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75943921 eV
energy without entropy = -445.68177461 energy(sigma->0) = -445.73355101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.7638970E-03 (-0.3673161E-04)
number of electron 325.9999891 magnetization
augmentation part 9.2237694 magnetization
Broyden mixing:
rms(total) = 0.45036E-02 rms(broyden)= 0.41664E-02
rms(prec ) = 0.51039E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2185
3.5863 2.4087 2.4087 1.5618 0.9317 0.9317 1.0630 1.0630 0.7761 0.7761
0.2973 0.7793 0.4529 0.6203 0.6203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23811.69322089
-Hartree energ DENC = -38500.17820874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.96626425
PAW double counting = 34647.33156031 -33977.82194357
entropy T*S EENTRO = -0.07636745
eigenvalues EBANDS = -2599.55660301
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76020311 eV
energy without entropy = -445.68383566 energy(sigma->0) = -445.73474730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.1554516E-02 (-0.3022751E-04)
number of electron 325.9999892 magnetization
augmentation part 9.2225799 magnetization
Broyden mixing:
rms(total) = 0.97784E-02 rms(broyden)= 0.97431E-02
rms(prec ) = 0.11163E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3193
4.5862 2.8335 2.3562 1.9616 1.1460 1.1460 0.9941 0.9941 0.7723 0.7723
0.2973 0.7919 0.7919 0.4532 0.6385 0.5747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23811.69322089
-Hartree energ DENC = -38499.87619835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.96164835
PAW double counting = 34647.16858595 -33977.65642077
entropy T*S EENTRO = -0.07590495
eigenvalues EBANDS = -2599.85856296
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76175763 eV
energy without entropy = -445.68585268 energy(sigma->0) = -445.73645598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.5818251E-03 (-0.1564317E-04)
number of electron 325.9999891 magnetization
augmentation part 9.2265123 magnetization
Broyden mixing:
rms(total) = 0.42495E-02 rms(broyden)= 0.41425E-02
rms(prec ) = 0.48227E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3858
5.8699 2.9720 2.4710 1.6985 1.3105 1.3105 0.9164 0.9164 0.9552 0.9552
0.2973 0.7512 0.7512 0.4533 0.6638 0.6638 0.6021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23811.69322089
-Hartree energ DENC = -38499.80946768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.96156473
PAW double counting = 34649.79397501 -33980.28154440
entropy T*S EENTRO = -0.07675681
eigenvalues EBANDS = -2599.92520541
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76233945 eV
energy without entropy = -445.68558265 energy(sigma->0) = -445.73675385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) :-0.2480671E-03 (-0.6297938E-05)
number of electron 325.9999891 magnetization
augmentation part 9.2252850 magnetization
Broyden mixing:
rms(total) = 0.19001E-02 rms(broyden)= 0.18991E-02
rms(prec ) = 0.21081E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4420
6.7606 3.1643 2.3830 2.1555 1.1326 1.1326 1.3076 0.9346 0.9346 0.2973
0.7588 0.7588 0.8694 0.8694 0.7990 0.4532 0.6225 0.6225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23811.69322089
-Hartree energ DENC = -38499.80586726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.96508041
PAW double counting = 34652.47831172 -33982.96698089
entropy T*S EENTRO = -0.07660780
eigenvalues EBANDS = -2599.93161879
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76258752 eV
energy without entropy = -445.68597972 energy(sigma->0) = -445.73705159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1336
total energy-change (2. order) :-0.1121524E-03 (-0.2324230E-05)
number of electron 325.9999891 magnetization
augmentation part 9.2252331 magnetization
Broyden mixing:
rms(total) = 0.16384E-02 rms(broyden)= 0.16382E-02
rms(prec ) = 0.18696E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4043
6.6907 3.0747 2.2958 2.2958 1.2497 1.0998 1.0998 1.0281 1.0281 0.8824
0.8824 0.2973 0.7537 0.7537 0.7818 0.7818 0.4533 0.6164 0.6164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23811.69322089
-Hartree energ DENC = -38499.73700978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.96174478
PAW double counting = 34651.45307337 -33981.94157401
entropy T*S EENTRO = -0.07662148
eigenvalues EBANDS = -2599.99740766
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76269967 eV
energy without entropy = -445.68607819 energy(sigma->0) = -445.73715918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.3514915E-04 (-0.9541848E-06)
number of electron 325.9999891 magnetization
augmentation part 9.2246153 magnetization
Broyden mixing:
rms(total) = 0.11582E-02 rms(broyden)= 0.11377E-02
rms(prec ) = 0.13248E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4354
7.1043 3.0886 2.3429 2.3429 1.6440 0.9838 0.9838 1.1648 1.1648 0.9515
0.9515 0.2973 0.7656 0.7656 0.8453 0.8453 0.4533 0.7561 0.6283 0.6283
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23811.69322089
-Hartree energ DENC = -38499.71370581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.96158812
PAW double counting = 34650.37545489 -33980.86387289
entropy T*S EENTRO = -0.07645995
eigenvalues EBANDS = -2600.02083428
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76273482 eV
energy without entropy = -445.68627488 energy(sigma->0) = -445.73724817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) :-0.5725874E-04 (-0.4108067E-06)
number of electron 325.9999891 magnetization
augmentation part 9.2245481 magnetization
Broyden mixing:
rms(total) = 0.13402E-02 rms(broyden)= 0.13391E-02
rms(prec ) = 0.15401E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4606
7.3322 3.0738 2.6160 2.6160 1.5929 1.5929 1.0479 1.0479 0.9265 0.9265
1.0285 1.0285 0.2973 0.7574 0.7574 0.4533 0.8607 0.7351 0.7351 0.6230
0.6230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23811.69322089
-Hartree energ DENC = -38499.69102418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.96140748
PAW double counting = 34650.22967806 -33980.71786371
entropy T*S EENTRO = -0.07644226
eigenvalues EBANDS = -2600.04364257
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76279208 eV
energy without entropy = -445.68634982 energy(sigma->0) = -445.73731133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.3622674E-04 (-0.2888797E-06)
number of electron 325.9999891 magnetization
augmentation part 9.2248340 magnetization
Broyden mixing:
rms(total) = 0.49252E-03 rms(broyden)= 0.48859E-03
rms(prec ) = 0.55827E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4793
7.4952 3.3288 2.6858 2.5057 1.6321 1.6321 1.4207 1.0630 1.0630 0.9510
0.9510 0.9709 0.9709 0.2973 0.7590 0.7590 0.8032 0.8032 0.4533 0.7463
0.6261 0.6261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23811.69322089
-Hartree energ DENC = -38499.66914980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.96108942
PAW double counting = 34650.19799158 -33980.68575775
entropy T*S EENTRO = -0.07649243
eigenvalues EBANDS = -2600.06560443
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76282831 eV
energy without entropy = -445.68633588 energy(sigma->0) = -445.73733083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1782089E-04 (-0.1630934E-06)
number of electron 325.9999891 magnetization
augmentation part 9.2250467 magnetization
Broyden mixing:
rms(total) = 0.36874E-03 rms(broyden)= 0.36054E-03
rms(prec ) = 0.41717E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4888
7.6410 3.3118 3.1253 2.3361 2.1504 1.1092 1.1092 1.2939 1.2107 1.2107
0.9209 0.9209 1.0195 1.0195 0.2973 0.7576 0.7576 0.4533 0.7849 0.7849
0.7757 0.6263 0.6263
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23811.69322089
-Hartree energ DENC = -38499.66239275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.96125865
PAW double counting = 34650.28008879 -33980.76804072
entropy T*S EENTRO = -0.07654471
eigenvalues EBANDS = -2600.07231049
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76284613 eV
energy without entropy = -445.68630142 energy(sigma->0) = -445.73733122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) :-0.7412564E-05 (-0.6824626E-07)
number of electron 325.9999891 magnetization
augmentation part 9.2250467 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23811.69322089
-Hartree energ DENC = -38499.65762144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.96147490
PAW double counting = 34650.27060801 -33980.75875769
entropy T*S EENTRO = -0.07653942
eigenvalues EBANDS = -2600.07711299
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76285354 eV
energy without entropy = -445.68631412 energy(sigma->0) = -445.73734040
--------------------------------------------------------------------------------------------------------
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 -89.9126 2 -89.9209 3 -89.9058 4 -89.8925 5 -90.0574
6 -90.0607 7 -89.7734 8 -90.2531 9 -89.7781 10 -90.2454
11 -89.9457 12 -89.8745 13 -89.9120 14 -89.8986 15 -89.9918
16 -90.1301 17 -90.1308 18 -89.8987 19 -90.2411 20 -89.9541
21 -90.2560 22 -89.9074 23 -89.9396 24 -89.9113 25 -89.8925
26 -90.0055 27 -90.0781 28 -89.7625 29 -90.2596 30 -89.7870
31 -90.2467 32 -89.8836 33 -89.9139 34 -89.8854 35 -89.9611
36 -90.1017 37 -90.2200 38 -89.9106 39 -90.2392 40 -89.9406
41 -90.2509 42 -90.1602 43 -76.1514 44 -76.7966 45 -77.0299
46 -77.0272 47 -76.7629 48 -76.3748 49 -77.0275 50 -77.0354
51 -76.4319 52 -76.8059 53 -77.0192 54 -77.0261 55 -76.8153
56 -76.5549 57 -77.0298 58 -77.0237 59 -39.9936 60 -40.3321
61 -40.3611 62 -39.9125 63 -39.8638 64 -40.3607 65 -40.3377
66 -40.0694 67 -39.9681 68 -40.3432 69 -40.3594 70 -39.9493
71 -40.3599 72 -40.3301 73 -37.2436 74 -68.2293 75 -80.3545
76 -79.4600 77 -80.3479 78 -79.8213 79 -77.7039 80 -79.4072
E-fermi : -0.9408 XC(G=0): -5.5329 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.7850 2.00000
2 -24.2778 2.00000
3 -24.1511 2.00000
4 -23.5037 2.00000
5 -23.0313 2.00000
6 -21.8495 2.00000
7 -21.7664 2.00000
8 -21.7230 2.00000
9 -21.6293 2.00000
10 -21.2366 2.00000
11 -21.2350 2.00000
12 -21.2336 2.00000
13 -21.2304 2.00000
14 -21.0468 2.00000
15 -21.0202 2.00000
16 -20.7976 2.00000
17 -20.7373 2.00000
18 -20.6973 2.00000
19 -20.5803 2.00000
20 -20.5476 2.00000
21 -20.4530 2.00000
22 -20.1400 2.00000
23 -15.0022 2.00000
24 -12.4156 2.00000
25 -11.7276 2.00000
26 -11.4134 2.00000
27 -11.3419 2.00000
28 -10.9952 2.00000
29 -10.9340 2.00000
30 -10.7889 2.00000
31 -10.6259 2.00000
32 -10.4631 2.00000
33 -10.4581 2.00000
34 -10.3501 2.00000
35 -10.3330 2.00000
36 -10.2329 2.00000
37 -10.1613 2.00000
38 -10.1134 2.00000
39 -10.0996 2.00000
40 -10.0627 2.00000
41 -9.7201 2.00000
42 -9.6971 2.00000
43 -9.6780 2.00000
44 -9.6304 2.00000
45 -9.5382 2.00000
46 -9.3679 2.00000
47 -9.2697 2.00000
48 -9.2157 2.00000
49 -9.1089 2.00000
50 -8.8828 2.00000
51 -8.8753 2.00000
52 -8.7275 2.00000
53 -8.6903 2.00000
54 -8.5173 2.00000
55 -8.3330 2.00000
56 -8.1330 2.00000
57 -7.9065 2.00000
58 -7.8762 2.00000
59 -7.8114 2.00000
60 -7.7680 2.00000
61 -7.6976 2.00000
62 -7.6529 2.00000
63 -7.5232 2.00000
64 -7.3359 2.00000
65 -7.1691 2.00000
66 -7.0501 2.00000
67 -7.0171 2.00000
68 -6.9690 2.00000
69 -6.9005 2.00000
70 -6.8982 2.00000
71 -6.7990 2.00000
72 -6.6979 2.00000
73 -6.6594 2.00000
74 -6.5523 2.00000
75 -6.4313 2.00000
76 -6.3430 2.00000
77 -6.3285 2.00000
78 -6.2813 2.00000
79 -6.1943 2.00000
80 -5.9230 2.00000
81 -5.8943 2.00000
82 -5.8557 2.00000
83 -5.7721 2.00000
84 -5.7563 2.00000
85 -5.6303 2.00000
86 -5.5689 2.00000
87 -5.5458 2.00000
88 -5.4928 2.00000
89 -5.4758 2.00000
90 -5.2527 2.00000
91 -5.1833 2.00000
92 -5.1748 2.00000
93 -5.0912 2.00000
94 -5.0576 2.00000
95 -5.0513 2.00000
96 -5.0479 2.00000
97 -4.9251 2.00000
98 -4.8571 2.00000
99 -4.8360 2.00000
100 -4.7858 2.00000
101 -4.7726 2.00000
102 -4.7457 2.00000
103 -4.7016 2.00000
104 -4.6809 2.00000
105 -4.6694 2.00000
106 -4.6357 2.00000
107 -4.6213 2.00000
108 -4.5271 2.00000
109 -4.4899 2.00000
110 -4.4797 2.00000
111 -4.4461 2.00000
112 -4.3434 2.00000
113 -4.3073 2.00000
114 -4.2486 2.00000
115 -4.2146 2.00000
116 -4.1741 2.00000
117 -4.1561 2.00000
118 -4.1375 2.00000
119 -4.0716 2.00000
120 -4.0506 2.00000
121 -3.9711 2.00000
122 -3.8949 2.00000
123 -3.8222 2.00000
124 -3.7840 2.00000
125 -3.7227 2.00000
126 -3.6818 2.00000
127 -3.6338 2.00000
128 -3.6104 2.00000
129 -3.5659 2.00000
130 -3.5403 2.00000
131 -3.5156 2.00000
132 -3.4797 2.00000
133 -3.4620 2.00000
134 -3.3562 2.00000
135 -3.2378 2.00000
136 -3.2086 2.00000
137 -3.0532 2.00000
138 -2.6697 2.00000
139 -2.6643 2.00000
140 -2.5972 2.00000
141 -2.4913 2.00000
142 -2.4055 2.00000
143 -2.3864 2.00000
144 -2.3639 2.00000
145 -2.3491 2.00000
146 -2.2956 2.00000
147 -2.2847 2.00000
148 -2.2747 2.00000
149 -2.2443 2.00000
150 -2.1502 2.00000
151 -2.0687 2.00000
152 -2.0199 2.00000
153 -2.0054 2.00000
154 -1.9360 2.00000
155 -1.9086 2.00000
156 -1.9021 2.00000
157 -1.8363 2.00000
158 -1.7560 2.00000
159 -1.6608 2.00000
160 -1.4998 2.00056
161 -1.1142 2.01060
162 -0.9888 1.39348
163 -0.9435 1.02240
164 -0.6566 -0.06196
165 0.2531 -0.00000
166 0.5778 -0.00000
167 0.5858 -0.00000
168 0.6472 -0.00000
169 0.6504 -0.00000
170 0.6514 -0.00000
171 0.8352 -0.00000
172 0.8615 -0.00000
173 0.9157 -0.00000
174 0.9239 -0.00000
175 1.0012 -0.00000
176 1.1295 -0.00000
177 1.1651 -0.00000
178 1.3090 -0.00000
179 1.5347 -0.00000
180 1.5543 -0.00000
181 1.6509 -0.00000
182 1.6659 -0.00000
183 2.0094 -0.00000
184 2.0200 -0.00000
185 2.0785 -0.00000
186 2.1625 -0.00000
187 2.2191 -0.00000
188 2.2419 -0.00000
189 2.3443 -0.00000
190 2.3791 -0.00000
191 2.4116 -0.00000
192 2.4274 -0.00000
193 2.4798 -0.00000
194 2.5208 -0.00000
195 2.5565 -0.00000
196 2.7453 -0.00000
197 2.7528 -0.00000
198 2.7947 -0.00000
199 2.9326 -0.00000
200 3.0393 -0.00000
201 3.1162 -0.00000
202 3.1270 -0.00000
203 3.1337 -0.00000
204 3.1598 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.7842 2.00000
2 -24.2767 2.00000
3 -24.1511 2.00000
4 -23.5043 2.00000
5 -23.0297 2.00000
6 -21.8486 2.00000
7 -21.6103 2.00000
8 -21.6072 2.00000
9 -21.5767 2.00000
10 -21.5741 2.00000
11 -21.4665 2.00000
12 -21.4404 2.00000
13 -20.9180 2.00000
14 -20.9157 2.00000
15 -20.8791 2.00000
16 -20.8756 2.00000
17 -20.6964 2.00000
18 -20.6425 2.00000
19 -20.6288 2.00000
20 -20.5651 2.00000
21 -20.5312 2.00000
22 -20.1404 2.00000
23 -15.0012 2.00000
24 -11.8884 2.00000
25 -11.8791 2.00000
26 -11.2496 2.00000
27 -11.2376 2.00000
28 -11.0043 2.00000
29 -10.9980 2.00000
30 -10.8814 2.00000
31 -10.8700 2.00000
32 -10.7217 2.00000
33 -10.6914 2.00000
34 -10.5705 2.00000
35 -10.5466 2.00000
36 -10.3532 2.00000
37 -10.3511 2.00000
38 -10.3240 2.00000
39 -10.3122 2.00000
40 -9.7630 2.00000
41 -9.7345 2.00000
42 -9.6331 2.00000
43 -9.6119 2.00000
44 -9.5854 2.00000
45 -9.4531 2.00000
46 -9.4473 2.00000
47 -9.4377 2.00000
48 -9.3392 2.00000
49 -9.3069 2.00000
50 -8.7282 2.00000
51 -8.6984 2.00000
52 -8.5794 2.00000
53 -8.5141 2.00000
54 -8.4966 2.00000
55 -8.4200 2.00000
56 -8.2644 2.00000
57 -8.0838 2.00000
58 -7.7250 2.00000
59 -7.6510 2.00000
60 -7.5966 2.00000
61 -7.5851 2.00000
62 -7.4973 2.00000
63 -7.4052 2.00000
64 -7.2998 2.00000
65 -7.0723 2.00000
66 -6.9290 2.00000
67 -6.8336 2.00000
68 -6.7572 2.00000
69 -6.7138 2.00000
70 -6.6661 2.00000
71 -6.5005 2.00000
72 -6.4422 2.00000
73 -6.3806 2.00000
74 -6.2547 2.00000
75 -6.1000 2.00000
76 -6.0436 2.00000
77 -6.0099 2.00000
78 -5.9818 2.00000
79 -5.8647 2.00000
80 -5.8403 2.00000
81 -5.8226 2.00000
82 -5.7212 2.00000
83 -5.6264 2.00000
84 -5.5189 2.00000
85 -5.5155 2.00000
86 -5.4452 2.00000
87 -5.4280 2.00000
88 -5.4092 2.00000
89 -5.3965 2.00000
90 -5.3112 2.00000
91 -5.2836 2.00000
92 -5.2732 2.00000
93 -5.2073 2.00000
94 -5.2022 2.00000
95 -5.1264 2.00000
96 -5.0638 2.00000
97 -5.0278 2.00000
98 -5.0043 2.00000
99 -4.9837 2.00000
100 -4.9373 2.00000
101 -4.9234 2.00000
102 -4.8471 2.00000
103 -4.7692 2.00000
104 -4.7389 2.00000
105 -4.6733 2.00000
106 -4.6119 2.00000
107 -4.5920 2.00000
108 -4.5567 2.00000
109 -4.5471 2.00000
110 -4.5097 2.00000
111 -4.4727 2.00000
112 -4.3946 2.00000
113 -4.3622 2.00000
114 -4.3443 2.00000
115 -4.2858 2.00000
116 -4.2502 2.00000
117 -4.2242 2.00000
118 -4.1906 2.00000
119 -4.1259 2.00000
120 -4.0560 2.00000
121 -4.0383 2.00000
122 -3.9753 2.00000
123 -3.9376 2.00000
124 -3.9225 2.00000
125 -3.8465 2.00000
126 -3.8371 2.00000
127 -3.7708 2.00000
128 -3.7619 2.00000
129 -3.6743 2.00000
130 -3.6330 2.00000
131 -3.5121 2.00000
132 -3.4132 2.00000
133 -3.3896 2.00000
134 -3.3646 2.00000
135 -3.3086 2.00000
136 -3.2921 2.00000
137 -3.2604 2.00000
138 -3.1601 2.00000
139 -3.1132 2.00000
140 -3.1020 2.00000
141 -3.0612 2.00000
142 -3.0375 2.00000
143 -2.9446 2.00000
144 -2.9317 2.00000
145 -2.6304 2.00000
146 -2.5773 2.00000
147 -2.3908 2.00000
148 -2.3872 2.00000
149 -2.2737 2.00000
150 -2.2648 2.00000
151 -2.2039 2.00000
152 -2.1981 2.00000
153 -2.0971 2.00000
154 -2.0884 2.00000
155 -1.9854 2.00000
156 -1.9368 2.00000
157 -1.9303 2.00000
158 -1.9161 2.00000
159 -1.8957 2.00000
160 -1.8553 2.00000
161 -1.8034 2.00000
162 -1.7151 2.00000
163 -1.6920 2.00000
164 -0.9473 1.05532
165 0.3314 -0.00000
166 0.3400 -0.00000
167 0.7926 -0.00000
168 0.7967 -0.00000
169 1.4461 -0.00000
170 1.5102 -0.00000
171 1.5714 -0.00000
172 1.5793 -0.00000
173 1.5953 -0.00000
174 1.6122 -0.00000
175 1.7303 -0.00000
176 1.7437 -0.00000
177 1.9199 -0.00000
178 1.9436 -0.00000
179 2.1393 -0.00000
180 2.1718 -0.00000
181 2.1906 -0.00000
182 2.2064 -0.00000
183 2.3123 -0.00000
184 2.3139 -0.00000
185 2.3207 -0.00000
186 2.3480 -0.00000
187 2.3577 -0.00000
188 2.3719 -0.00000
189 2.5383 -0.00000
190 2.5542 -0.00000
191 2.5853 -0.00000
192 2.6058 -0.00000
193 2.7635 -0.00000
194 2.7894 -0.00000
195 3.2530 -0.00000
196 3.2709 -0.00000
197 3.3616 -0.00000
198 3.3829 -0.00000
199 3.4311 -0.00000
200 3.4444 -0.00000
201 3.4874 -0.00000
202 3.4900 -0.00000
203 3.5746 -0.00000
204 3.6204 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.7846 2.00000
2 -24.2773 2.00000
3 -24.1505 2.00000
4 -23.5034 2.00000
5 -23.0308 2.00000
6 -21.8490 2.00000
7 -21.7498 2.00000
8 -21.7404 2.00000
9 -21.6290 2.00000
10 -21.2358 2.00000
11 -21.2348 2.00000
12 -21.2340 2.00000
13 -21.2307 2.00000
14 -21.0467 2.00000
15 -21.0201 2.00000
16 -20.7744 2.00000
17 -20.7588 2.00000
18 -20.7011 2.00000
19 -20.5756 2.00000
20 -20.5456 2.00000
21 -20.4546 2.00000
22 -20.1404 2.00000
23 -15.0022 2.00000
24 -12.1712 2.00000
25 -12.1301 2.00000
26 -11.5227 2.00000
27 -11.4656 2.00000
28 -10.8769 2.00000
29 -10.7876 2.00000
30 -10.4170 2.00000
31 -10.3989 2.00000
32 -10.3907 2.00000
33 -10.3662 2.00000
34 -10.3043 2.00000
35 -10.2315 2.00000
36 -10.2086 2.00000
37 -10.1927 2.00000
38 -10.1570 2.00000
39 -10.1337 2.00000
40 -10.1077 2.00000
41 -10.0734 2.00000
42 -9.7476 2.00000
43 -9.7223 2.00000
44 -9.6884 2.00000
45 -9.6481 2.00000
46 -9.4132 2.00000
47 -9.3620 2.00000
48 -9.3448 2.00000
49 -9.1626 2.00000
50 -8.8478 2.00000
51 -8.8388 2.00000
52 -8.7969 2.00000
53 -8.7413 2.00000
54 -8.3385 2.00000
55 -8.3180 2.00000
56 -8.3053 2.00000
57 -8.2316 2.00000
58 -7.8405 2.00000
59 -7.7985 2.00000
60 -7.7284 2.00000
61 -7.6643 2.00000
62 -7.4766 2.00000
63 -7.3413 2.00000
64 -7.0346 2.00000
65 -6.9745 2.00000
66 -6.9285 2.00000
67 -6.9074 2.00000
68 -6.9002 2.00000
69 -6.8869 2.00000
70 -6.8518 2.00000
71 -6.7840 2.00000
72 -6.6985 2.00000
73 -6.6655 2.00000
74 -6.6179 2.00000
75 -6.4633 2.00000
76 -6.3763 2.00000
77 -6.3320 2.00000
78 -6.2514 2.00000
79 -6.1952 2.00000
80 -6.1404 2.00000
81 -5.9844 2.00000
82 -5.8550 2.00000
83 -5.8174 2.00000
84 -5.6021 2.00000
85 -5.5501 2.00000
86 -5.4972 2.00000
87 -5.4823 2.00000
88 -5.4700 2.00000
89 -5.4598 2.00000
90 -5.4384 2.00000
91 -5.4218 2.00000
92 -5.3596 2.00000
93 -5.2878 2.00000
94 -5.2220 2.00000
95 -5.1842 2.00000
96 -5.1154 2.00000
97 -5.0865 2.00000
98 -4.9989 2.00000
99 -4.8530 2.00000
100 -4.8457 2.00000
101 -4.8210 2.00000
102 -4.7693 2.00000
103 -4.7381 2.00000
104 -4.6782 2.00000
105 -4.6320 2.00000
106 -4.6159 2.00000
107 -4.5843 2.00000
108 -4.5591 2.00000
109 -4.5402 2.00000
110 -4.4452 2.00000
111 -4.4098 2.00000
112 -4.3455 2.00000
113 -4.3280 2.00000
114 -4.2943 2.00000
115 -4.2077 2.00000
116 -4.1701 2.00000
117 -4.1295 2.00000
118 -4.0153 2.00000
119 -4.0025 2.00000
120 -3.9556 2.00000
121 -3.8067 2.00000
122 -3.7472 2.00000
123 -3.6809 2.00000
124 -3.6670 2.00000
125 -3.6089 2.00000
126 -3.5374 2.00000
127 -3.5182 2.00000
128 -3.4934 2.00000
129 -3.4862 2.00000
130 -3.4720 2.00000
131 -3.4342 2.00000
132 -3.3969 2.00000
133 -3.3763 2.00000
134 -3.2004 2.00000
135 -3.1881 2.00000
136 -3.0615 2.00000
137 -3.0291 2.00000
138 -2.9922 2.00000
139 -2.8766 2.00000
140 -2.7997 2.00000
141 -2.7485 2.00000
142 -2.7317 2.00000
143 -2.6777 2.00000
144 -2.6354 2.00000
145 -2.3250 2.00000
146 -2.2720 2.00000
147 -2.2651 2.00000
148 -2.2182 2.00000
149 -2.1143 2.00000
150 -2.0739 2.00000
151 -2.0369 2.00000
152 -2.0214 2.00000
153 -1.9348 2.00000
154 -1.9036 2.00000
155 -1.8619 2.00000
156 -1.7273 2.00000
157 -1.6922 2.00000
158 -1.6364 2.00001
159 -1.6008 2.00003
160 -1.3120 2.02476
161 -1.3003 2.02907
162 -1.0114 1.55820
163 -0.9427 1.01637
164 -0.9280 0.89170
165 0.2902 -0.00000
166 0.3586 -0.00000
167 0.9012 -0.00000
168 0.9166 -0.00000
169 0.9272 -0.00000
170 0.9393 -0.00000
171 1.0008 -0.00000
172 1.0278 -0.00000
173 1.0359 -0.00000
174 1.0492 -0.00000
175 1.0589 -0.00000
176 1.0874 -0.00000
177 1.1166 -0.00000
178 1.1732 -0.00000
179 1.4407 -0.00000
180 1.4734 -0.00000
181 1.6149 -0.00000
182 1.6492 -0.00000
183 1.6988 -0.00000
184 1.7718 -0.00000
185 1.8027 -0.00000
186 1.8359 -0.00000
187 1.8947 -0.00000
188 1.9414 -0.00000
189 2.0347 -0.00000
190 2.0619 -0.00000
191 2.3087 -0.00000
192 2.4228 -0.00000
193 2.4401 -0.00000
194 2.4574 -0.00000
195 2.5144 -0.00000
196 2.5265 -0.00000
197 2.5682 -0.00000
198 2.6492 -0.00000
199 2.8243 -0.00000
200 2.9111 -0.00000
201 3.0102 -0.00000
202 3.0428 -0.00000
203 3.1020 -0.00000
204 3.1189 -0.00000
k-point 4 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.7846 2.00000
2 -24.2766 2.00000
3 -24.1513 2.00000
4 -23.5045 2.00000
5 -23.0300 2.00000
6 -21.8488 2.00000
7 -21.5984 2.00000
8 -21.5934 2.00000
9 -21.5908 2.00000
10 -21.5886 2.00000
11 -21.4668 2.00000
12 -21.4407 2.00000
13 -20.9029 2.00000
14 -20.9016 2.00000
15 -20.8933 2.00000
16 -20.8882 2.00000
17 -20.7029 2.00000
18 -20.6351 2.00000
19 -20.6276 2.00000
20 -20.5629 2.00000
21 -20.5351 2.00000
22 -20.1406 2.00000
23 -15.0012 2.00000
24 -11.6593 2.00000
25 -11.6561 2.00000
26 -11.6271 2.00000
27 -11.6111 2.00000
28 -11.0854 2.00000
29 -11.0770 2.00000
30 -11.0450 2.00000
31 -11.0247 2.00000
32 -10.5535 2.00000
33 -10.5165 2.00000
34 -10.4580 2.00000
35 -10.4387 2.00000
36 -10.0435 2.00000
37 -9.9754 2.00000
38 -9.9107 2.00000
39 -9.9022 2.00000
40 -9.8984 2.00000
41 -9.8831 2.00000
42 -9.8699 2.00000
43 -9.8456 2.00000
44 -9.5213 2.00000
45 -9.4967 2.00000
46 -9.4753 2.00000
47 -9.4707 2.00000
48 -9.4231 2.00000
49 -9.3661 2.00000
50 -9.2571 2.00000
51 -9.2060 2.00000
52 -8.4538 2.00000
53 -8.2929 2.00000
54 -8.2791 2.00000
55 -8.2728 2.00000
56 -8.2633 2.00000
57 -8.2171 2.00000
58 -8.1641 2.00000
59 -7.9556 2.00000
60 -7.4614 2.00000
61 -7.2859 2.00000
62 -7.0909 2.00000
63 -7.0570 2.00000
64 -6.9984 2.00000
65 -6.9268 2.00000
66 -6.9016 2.00000
67 -6.8818 2.00000
68 -6.8019 2.00000
69 -6.7902 2.00000
70 -6.7324 2.00000
71 -6.5821 2.00000
72 -6.5234 2.00000
73 -6.4976 2.00000
74 -6.4223 2.00000
75 -6.3804 2.00000
76 -6.2316 2.00000
77 -6.1035 2.00000
78 -6.0482 2.00000
79 -5.8969 2.00000
80 -5.8644 2.00000
81 -5.8021 2.00000
82 -5.6113 2.00000
83 -5.6028 2.00000
84 -5.5894 2.00000
85 -5.5733 2.00000
86 -5.4598 2.00000
87 -5.4068 2.00000
88 -5.3414 2.00000
89 -5.3135 2.00000
90 -5.2808 2.00000
91 -5.2412 2.00000
92 -5.2144 2.00000
93 -5.1864 2.00000
94 -5.1846 2.00000
95 -5.1680 2.00000
96 -5.1483 2.00000
97 -5.1116 2.00000
98 -5.0945 2.00000
99 -4.9637 2.00000
100 -4.9290 2.00000
101 -4.8937 2.00000
102 -4.8298 2.00000
103 -4.7101 2.00000
104 -4.6544 2.00000
105 -4.5304 2.00000
106 -4.5053 2.00000
107 -4.4099 2.00000
108 -4.3926 2.00000
109 -4.3886 2.00000
110 -4.3835 2.00000
111 -4.3692 2.00000
112 -4.3565 2.00000
113 -4.2620 2.00000
114 -4.2297 2.00000
115 -4.2105 2.00000
116 -4.1772 2.00000
117 -4.1109 2.00000
118 -4.0956 2.00000
119 -4.0846 2.00000
120 -4.0631 2.00000
121 -4.0472 2.00000
122 -4.0303 2.00000
123 -4.0272 2.00000
124 -3.9774 2.00000
125 -3.9279 2.00000
126 -3.8582 2.00000
127 -3.8295 2.00000
128 -3.8121 2.00000
129 -3.7646 2.00000
130 -3.7308 2.00000
131 -3.6691 2.00000
132 -3.6342 2.00000
133 -3.5575 2.00000
134 -3.4862 2.00000
135 -3.4726 2.00000
136 -3.3001 2.00000
137 -3.2474 2.00000
138 -3.2114 2.00000
139 -3.1929 2.00000
140 -3.0445 2.00000
141 -3.0026 2.00000
142 -2.9786 2.00000
143 -2.9356 2.00000
144 -2.9197 2.00000
145 -2.5492 2.00000
146 -2.5215 2.00000
147 -2.4878 2.00000
148 -2.4828 2.00000
149 -2.4412 2.00000
150 -2.4255 2.00000
151 -2.3745 2.00000
152 -2.3508 2.00000
153 -2.0027 2.00000
154 -1.9823 2.00000
155 -1.9469 2.00000
156 -1.9345 2.00000
157 -1.9005 2.00000
158 -1.8641 2.00000
159 -1.8488 2.00000
160 -1.7805 2.00000
161 -1.7289 2.00000
162 -1.6888 2.00000
163 -1.6660 2.00000
164 -0.9478 1.05945
165 1.0735 -0.00000
166 1.0844 -0.00000
167 1.0992 -0.00000
168 1.1051 -0.00000
169 1.1976 -0.00000
170 1.2077 -0.00000
171 1.2231 -0.00000
172 1.2317 -0.00000
173 1.2666 -0.00000
174 1.2832 -0.00000
175 1.3419 -0.00000
176 1.3445 -0.00000
177 1.6665 -0.00000
178 1.7079 -0.00000
179 1.7197 -0.00000
180 1.7351 -0.00000
181 2.0800 -0.00000
182 2.0895 -0.00000
183 2.1195 -0.00000
184 2.1232 -0.00000
185 2.5917 -0.00000
186 2.6192 -0.00000
187 2.6430 -0.00000
188 2.6652 -0.00000
189 2.7120 -0.00000
190 2.7535 -0.00000
191 2.8501 -0.00000
192 2.9266 -0.00000
193 3.0811 -0.00000
194 3.0923 -0.00000
195 3.1040 -0.00000
196 3.1130 -0.00000
197 3.2490 -0.00000
198 3.2811 -0.00000
199 3.2919 -0.00000
200 3.3242 -0.00000
201 3.6827 -0.00000
202 3.7111 -0.00000
203 3.7461 -0.00000
204 3.7607 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.201 26.794 0.002 0.001 0.000 0.003 0.002 0.000
26.794 37.393 0.002 0.002 0.000 0.004 0.003 0.000
0.002 0.002 4.297 -0.000 -0.000 8.012 -0.001 -0.000
0.001 0.002 -0.000 4.297 -0.000 -0.001 8.013 -0.000
0.000 0.000 -0.000 -0.000 4.297 -0.000 -0.000 8.013
0.003 0.004 8.012 -0.001 -0.000 14.952 -0.001 -0.000
0.002 0.003 -0.001 8.013 -0.000 -0.001 14.952 -0.000
0.000 0.000 -0.000 -0.000 8.013 -0.000 -0.000 14.952
total augmentation occupancy for first ion, spin component: 1
5.533 -2.064 -0.005 0.021 -0.005 0.005 -0.005 0.002
-2.064 0.884 -0.015 -0.028 0.004 0.001 0.006 -0.001
-0.005 -0.015 2.986 0.005 0.006 -0.667 0.003 -0.002
0.021 -0.028 0.005 2.896 0.007 0.003 -0.649 -0.002
-0.005 0.004 0.006 0.007 2.862 -0.002 -0.002 -0.635
0.005 0.001 -0.667 0.003 -0.002 0.158 -0.002 0.001
-0.005 0.006 0.003 -0.649 -0.002 -0.002 0.153 0.000
0.002 -0.001 -0.002 -0.002 -0.635 0.001 0.000 0.150
------------------------ 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 29965.88511-35746.60176 29592.34408 106.23166 31.74084 63.46271
Hartree 34362.52937-29369.68279 33506.71608 38.49569 45.16883 51.95471
E(xc) -1328.17169 -1329.69317 -1327.47651 0.31486 -0.15913 -0.08115
Local -68586.34128 60848.75607-67320.71508 -142.24039 -85.05190 -120.09458
n-local 890.86152 907.04485 908.10769 -0.79961 0.41448 3.15927
augment -22.57805 -20.44625 -24.09284 -0.43229 0.37009 0.74970
Kinetic 4566.79910 4545.56223 4503.47097 -2.76504 7.25050 -0.29193
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.4592560 -20.5041757 -17.0889602 -1.1951181 -0.2662925 -1.1412661
in kB -4.9203847 -15.6192033 -13.0176383 -0.9103898 -0.2028502 -0.8693676
external PRESSURE = -11.1857421 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
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
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.343E+00 0.145E+03 0.300E+01 0.321E+00 -.146E+03 -.347E+01 0.270E-01 0.576E+00 0.467E+00 0.131E-05 0.322E-03 0.687E-04
-.195E+00 0.877E+02 -.276E+01 0.167E+00 -.880E+02 0.243E+01 0.237E-01 0.245E+00 0.335E+00 0.789E-05 0.392E-04 -.898E-04
-.288E+00 0.146E+03 -.207E+01 0.262E+00 -.147E+03 0.260E+01 0.344E-01 0.472E+00 -.518E+00 -.884E-06 0.314E-03 -.802E-04
0.168E+00 0.927E+02 -.108E+01 -.184E+00 -.923E+02 0.102E+01 0.264E-01 -.472E+00 0.820E-01 -.246E-05 0.840E-04 -.796E-04
0.679E+01 -.309E+02 0.617E+02 -.553E+01 0.316E+02 -.626E+02 -.122E+01 -.692E+00 0.964E+00 0.152E-03 -.176E-02 -.484E-03
0.126E+02 -.340E+02 -.345E+02 -.127E+02 0.331E+02 0.360E+02 0.123E+00 0.876E+00 -.152E+01 -.506E-04 -.161E-02 -.371E-06
-.602E+00 0.334E+02 0.137E+01 0.578E+00 -.326E+02 -.221E+01 0.401E-01 -.828E+00 0.832E+00 0.149E-04 -.303E-03 -.638E-04
-.288E+01 0.213E+03 0.515E+02 0.289E+01 -.212E+03 -.530E+02 -.115E-04 -.106E+01 0.146E+01 -.548E-05 0.664E-03 -.147E-03
0.198E+01 0.335E+02 -.359E+00 -.190E+01 -.327E+02 0.122E+01 -.804E-01 -.768E+00 -.846E+00 -.493E-05 -.337E-03 -.749E-04
-.286E+01 0.215E+03 -.504E+02 0.287E+01 -.214E+03 0.518E+02 -.859E-02 -.130E+01 -.143E+01 -.949E-07 0.546E-03 -.189E-03
0.140E+02 -.382E+03 0.185E+02 -.113E+02 0.381E+03 -.173E+02 -.262E+01 0.340E+00 -.119E+01 -.248E-02 -.318E-02 -.308E-02
-.431E+00 0.145E+03 0.239E+01 0.406E+00 -.145E+03 -.276E+01 0.285E-01 0.169E+00 0.362E+00 0.208E-05 0.371E-03 0.170E-04
-.557E+00 0.916E+02 0.181E+01 0.530E+00 -.911E+02 -.172E+01 0.405E-01 -.501E+00 -.101E+00 0.929E-05 0.135E-03 0.634E-04
-.351E+00 0.143E+03 -.410E+01 0.340E+00 -.143E+03 0.427E+01 0.178E-01 0.448E+00 -.161E+00 -.127E-05 0.374E-03 -.437E-05
0.557E-01 0.838E+02 0.326E+01 -.716E-01 -.842E+02 -.270E+01 0.160E-01 0.458E+00 -.573E+00 -.798E-05 0.867E-04 0.116E-03
-.294E+01 -.328E+02 0.382E+02 0.294E+01 0.319E+02 -.393E+02 0.162E-02 0.888E+00 0.117E+01 0.915E-04 -.165E-02 -.153E-03
0.122E+02 -.975E+01 -.290E+02 -.120E+02 0.114E+02 0.305E+02 -.187E+00 -.152E+01 -.153E+01 -.171E-03 -.182E-02 0.658E-03
-.882E-01 0.316E+02 0.223E+00 0.256E+00 -.307E+02 -.726E+00 -.168E+00 -.885E+00 0.495E+00 0.530E-04 -.566E-03 -.669E-04
-.286E+01 0.216E+03 0.509E+02 0.288E+01 -.215E+03 -.524E+02 -.957E-02 -.133E+01 0.146E+01 -.692E-05 0.562E-03 0.201E-03
0.101E+01 0.255E+02 -.360E+01 -.107E+01 -.248E+02 0.376E+01 0.647E-01 -.645E+00 -.164E+00 -.468E-04 -.571E-03 0.209E-03
-.293E+01 0.214E+03 -.522E+02 0.294E+01 -.213E+03 0.538E+02 -.748E-02 -.104E+01 -.161E+01 -.695E-06 0.690E-03 0.148E-03
-.985E-01 0.146E+03 0.302E+01 0.828E-01 -.146E+03 -.350E+01 0.162E-01 0.520E+00 0.474E+00 0.682E-07 0.318E-03 0.674E-04
0.253E+00 0.878E+02 -.317E+01 -.240E+00 -.881E+02 0.277E+01 -.678E-02 0.246E+00 0.404E+00 -.800E-05 0.294E-04 -.935E-04
-.267E+00 0.145E+03 -.212E+01 0.228E+00 -.146E+03 0.263E+01 0.352E-01 0.517E+00 -.496E+00 0.147E-05 0.312E-03 -.814E-04
-.343E-03 0.926E+02 -.746E+00 0.470E-01 -.921E+02 0.737E+00 -.517E-01 -.490E+00 0.205E-01 0.526E-05 0.783E-04 -.864E-04
0.224E+01 0.105E+02 0.561E+02 -.182E+01 -.875E+01 -.572E+02 -.425E+00 -.173E+01 0.111E+01 -.129E-03 -.215E-02 -.758E-03
-.111E+02 -.373E+02 -.359E+02 0.105E+02 0.365E+02 0.374E+02 0.691E+00 0.804E+00 -.155E+01 0.290E-04 -.180E-02 -.930E-04
0.271E+00 0.362E+02 0.870E+00 -.339E+00 -.352E+02 -.193E+01 0.749E-01 -.108E+01 0.106E+01 -.211E-04 -.324E-03 -.475E-04
-.274E+01 0.213E+03 0.511E+02 0.274E+01 -.212E+03 -.526E+02 0.779E-02 -.103E+01 0.155E+01 -.136E-05 0.665E-03 -.152E-03
-.103E+01 0.321E+02 -.205E+01 0.119E+01 -.314E+02 0.276E+01 -.134E+00 -.624E+00 -.729E+00 0.144E-04 -.375E-03 -.749E-04
-.273E+01 0.214E+03 -.505E+02 0.273E+01 -.213E+03 0.520E+02 -.189E-02 -.126E+01 -.142E+01 -.503E-05 0.537E-03 -.190E-03
-.143E+00 0.145E+03 0.290E+01 0.111E+00 -.145E+03 -.316E+01 0.350E-01 0.223E+00 0.252E+00 -.672E-06 0.366E-03 0.168E-04
0.590E+00 0.916E+02 0.187E+01 -.539E+00 -.912E+02 -.177E+01 -.582E-01 -.442E+00 -.106E+00 -.700E-05 0.119E-03 0.633E-04
-.118E+00 0.144E+03 -.351E+01 0.925E-01 -.144E+03 0.378E+01 0.221E-01 0.369E+00 -.269E+00 0.190E-06 0.369E-03 -.562E-06
-.100E+00 0.863E+02 0.273E+01 0.109E+00 -.866E+02 -.229E+01 -.575E-02 0.354E+00 -.450E+00 0.673E-05 0.625E-04 0.119E-03
0.947E+01 -.254E+02 0.371E+02 -.972E+01 0.245E+02 -.381E+02 0.273E+00 0.922E+00 0.978E+00 -.126E-03 -.181E-02 -.711E-04
-.656E+01 0.570E+01 -.469E+02 0.654E+01 -.516E+01 0.487E+02 0.167E-01 -.529E+00 -.185E+01 0.204E-03 -.203E-02 0.740E-03
0.156E+01 0.336E+02 -.889E+00 -.153E+01 -.327E+02 0.411E+00 -.280E-01 -.904E+00 0.491E+00 -.464E-04 -.673E-03 -.966E-04
-.286E+01 0.216E+03 0.509E+02 0.287E+01 -.215E+03 -.524E+02 -.479E-02 -.134E+01 0.147E+01 0.720E-06 0.562E-03 0.197E-03
-.154E+01 0.321E+02 -.141E+01 0.146E+01 -.315E+02 0.170E+01 0.737E-01 -.661E+00 -.283E+00 0.430E-04 -.640E-03 0.194E-03
-.281E+01 0.214E+03 -.521E+02 0.280E+01 -.213E+03 0.537E+02 0.398E-02 -.111E+01 -.152E+01 -.388E-05 0.703E-03 0.158E-03
0.126E+02 -.368E+03 -.359E+02 -.155E+02 0.370E+03 0.341E+02 0.283E+01 -.207E+01 0.189E+01 0.285E-02 -.344E-02 0.283E-02
-.585E+01 -.172E+03 0.479E+01 0.830E+01 0.172E+03 0.145E+02 -.252E+01 -.235E+00 -.192E+02 -.979E-03 -.614E-02 -.192E-02
0.534E+01 -.436E+03 0.186E+01 0.168E+02 0.457E+03 0.414E+01 -.222E+02 -.212E+02 -.601E+01 -.684E-04 -.349E-02 -.288E-04
0.259E+02 0.628E+03 0.499E+02 -.495E+02 -.649E+03 -.563E+02 0.237E+02 0.210E+02 0.642E+01 -.349E-05 0.156E-02 -.306E-03
0.262E+02 0.629E+03 -.499E+02 -.500E+02 -.650E+03 0.564E+02 0.239E+02 0.210E+02 -.653E+01 -.159E-04 0.802E-03 -.250E-03
-.564E+01 -.425E+03 0.898E+01 0.281E+02 0.447E+03 -.152E+02 -.224E+02 -.213E+02 0.625E+01 -.151E-03 -.369E-02 0.516E-05
0.714E+01 -.394E+03 -.122E+03 0.481E+01 0.409E+03 0.144E+03 -.119E+02 -.146E+02 -.218E+02 -.109E-02 -.479E-02 0.146E-02
0.263E+02 0.629E+03 0.507E+02 -.502E+02 -.650E+03 -.571E+02 0.239E+02 0.210E+02 0.639E+01 -.144E-04 0.819E-03 0.288E-03
0.259E+02 0.622E+03 -.502E+02 -.496E+02 -.642E+03 0.560E+02 0.238E+02 0.203E+02 -.576E+01 -.295E-05 0.161E-02 0.251E-03
0.268E+02 -.287E+03 0.229E+02 -.485E+02 0.284E+03 0.333E+01 0.217E+02 0.314E+01 -.262E+02 0.502E-03 -.408E-02 -.674E-03
-.500E+02 -.441E+03 -.112E+02 0.721E+02 0.463E+03 0.170E+02 -.220E+02 -.218E+02 -.587E+01 0.117E-03 -.372E-02 -.238E-03
0.259E+02 0.628E+03 0.500E+02 -.495E+02 -.649E+03 -.563E+02 0.236E+02 0.212E+02 0.634E+01 -.278E-04 0.160E-02 -.310E-03
0.262E+02 0.628E+03 -.498E+02 -.500E+02 -.649E+03 0.562E+02 0.238E+02 0.209E+02 -.646E+01 -.384E-04 0.785E-03 -.247E-03
-.417E+02 -.449E+03 0.897E+01 0.635E+02 0.470E+03 -.157E+02 -.218E+02 -.216E+02 0.677E+01 0.143E-03 -.365E-02 -.263E-03
-.143E+02 -.210E+03 -.195E+02 0.148E+02 0.209E+03 0.173E+01 -.638E+00 0.187E+01 0.178E+02 0.137E-02 -.624E-02 0.186E-02
0.261E+02 0.629E+03 0.509E+02 -.500E+02 -.650E+03 -.573E+02 0.239E+02 0.209E+02 0.639E+01 -.381E-04 0.848E-03 0.288E-03
0.262E+02 0.625E+03 -.505E+02 -.499E+02 -.645E+03 0.564E+02 0.237E+02 0.206E+02 -.593E+01 -.245E-04 0.161E-02 0.263E-03
0.406E+02 -.865E+02 0.312E+02 -.458E+02 0.875E+02 -.356E+02 0.513E+01 -.102E+01 0.443E+01 0.230E-04 -.573E-03 0.411E-05
-.412E+02 0.110E+03 -.310E+02 0.465E+02 -.111E+03 0.357E+02 -.528E+01 0.806E+00 -.468E+01 -.296E-04 0.293E-03 -.430E-04
-.417E+02 0.111E+03 0.312E+02 0.470E+02 -.112E+03 -.359E+02 -.530E+01 0.869E+00 0.470E+01 -.204E-04 0.150E-03 0.546E-05
0.410E+02 -.858E+02 -.278E+02 -.460E+02 0.869E+02 0.321E+02 0.505E+01 -.112E+01 -.434E+01 -.893E-04 -.572E-03 0.397E-04
0.235E+02 -.102E+03 0.264E+02 -.251E+02 0.107E+03 -.328E+02 0.168E+01 -.444E+01 0.631E+01 -.281E-03 -.785E-03 0.206E-03
-.416E+02 0.111E+03 -.309E+02 0.469E+02 -.112E+03 0.356E+02 -.530E+01 0.880E+00 -.470E+01 -.304E-04 0.155E-03 -.285E-05
-.413E+02 0.110E+03 0.302E+02 0.466E+02 -.111E+03 -.348E+02 -.528E+01 0.900E+00 0.463E+01 -.224E-04 0.290E-03 0.282E-04
-.271E+02 -.125E+03 0.272E+02 0.318E+02 0.131E+03 -.280E+02 -.467E+01 -.643E+01 0.714E+00 -.161E-04 -.701E-03 -.879E-04
0.377E+02 -.830E+02 0.303E+02 -.429E+02 0.839E+02 -.346E+02 0.518E+01 -.937E+00 0.438E+01 0.233E-04 -.588E-03 -.756E-06
-.413E+02 0.111E+03 -.310E+02 0.466E+02 -.111E+03 0.357E+02 -.528E+01 0.855E+00 -.468E+01 -.277E-04 0.286E-03 -.427E-04
-.416E+02 0.111E+03 0.311E+02 0.469E+02 -.111E+03 -.358E+02 -.530E+01 0.876E+00 0.470E+01 -.265E-04 0.150E-03 0.561E-05
0.337E+02 -.859E+02 -.323E+02 -.387E+02 0.870E+02 0.367E+02 0.496E+01 -.107E+01 -.442E+01 -.597E-05 -.584E-03 -.357E-05
-.416E+02 0.111E+03 -.310E+02 0.469E+02 -.111E+03 0.357E+02 -.530E+01 0.859E+00 -.470E+01 -.234E-04 0.149E-03 0.206E-05
-.412E+02 0.110E+03 0.304E+02 0.465E+02 -.111E+03 -.351E+02 -.527E+01 0.854E+00 0.465E+01 -.136E-04 0.290E-03 0.169E-04
0.436E+01 -.590E+02 -.649E+01 -.443E+01 0.537E+02 0.645E+01 0.354E-02 0.610E+01 0.690E-01 -.675E-04 0.121E-02 0.740E-04
0.477E+02 -.576E+03 -.866E+02 -.544E+02 0.589E+03 0.872E+02 0.658E+01 -.127E+02 -.573E+00 -.536E-03 -.603E-03 -.363E-03
-.216E+03 -.809E+03 -.545E+02 0.260E+03 0.824E+03 0.450E+02 -.440E+02 -.149E+02 0.948E+01 0.397E-02 -.262E-02 0.160E-02
0.120E+03 -.831E+03 0.347E+03 -.135E+03 0.845E+03 -.386E+03 0.149E+02 -.142E+02 0.391E+02 -.188E-02 -.256E-02 -.263E-02
0.373E+02 -.801E+03 -.323E+03 -.468E+02 0.816E+03 0.368E+03 0.949E+01 -.147E+02 -.443E+02 0.148E-02 -.283E-02 0.432E-02
0.201E+03 -.739E+03 -.263E+02 -.228E+03 0.747E+03 0.358E+02 0.266E+02 -.839E+01 -.943E+01 -.433E-02 -.378E-02 -.180E-02
0.139E+02 -.820E+03 -.269E+02 -.141E+02 0.864E+03 0.275E+02 0.188E+00 -.447E+02 -.547E+00 -.190E-03 0.440E-02 0.301E-03
-.248E+03 -.760E+03 0.239E+03 0.280E+03 0.769E+03 -.251E+03 -.321E+02 -.965E+01 0.119E+02 0.231E-02 -.357E-02 -.639E-02
-----------------------------------------------------------------------------------------------
-.646E+02 0.660E+02 0.358E+02 0.568E-13 0.250E-11 0.284E-13 0.646E+02 -.659E+02 -.357E+02 0.271E-03 -.553E-01 -.496E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50872 7.79238 0.68040 0.004068 0.003559 -0.002833
6.51322 9.75499 4.81656 -0.004129 0.004214 0.004046
0.76090 7.78668 2.08855 0.007851 0.000518 0.007884
0.76234 9.71152 3.44467 0.010530 0.006807 0.017436
6.58077 13.72746 4.75176 0.047955 0.030260 0.058020
0.80461 13.63093 3.32354 0.000570 -0.010356 -0.043424
6.51076 11.61691 0.71660 0.015376 0.007438 -0.007886
6.47983 5.81917 4.79223 0.001161 0.000886 0.005022
0.76755 11.61970 2.09850 0.002805 0.000516 0.014715
0.73110 5.80038 3.40011 0.003379 -0.001265 0.000200
2.68809 16.76252 5.60134 0.121765 0.024134 0.002508
6.51163 7.80082 6.12281 0.002509 -0.000709 -0.001610
6.51184 9.73202 10.17485 0.012430 0.004319 -0.009504
0.76363 7.83090 7.52416 0.006456 0.010664 0.002849
0.76922 9.82046 8.80751 -0.000439 0.008665 -0.023416
6.52250 13.60753 10.30477 -0.005620 0.000933 0.021136
0.78067 13.74623 8.91379 0.021509 0.081066 -0.022690
6.52052 11.75452 6.08185 -0.000541 0.013976 -0.009308
6.47996 5.80070 10.21534 0.003124 -0.001087 0.003209
0.77058 11.81721 7.49391 0.005169 -0.005481 -0.001704
0.73395 5.82910 8.83151 0.004091 0.010890 -0.009213
2.67618 7.79344 0.68051 -0.000005 -0.011539 -0.005428
2.67815 9.77213 4.81577 0.005765 -0.012911 0.005246
4.59225 7.79636 2.08767 -0.004041 0.006603 0.013692
4.59771 9.71960 3.45045 -0.005631 0.018893 0.010442
2.72893 13.72848 4.70469 -0.003714 -0.017688 0.032687
4.66061 13.67464 3.35035 0.043425 -0.020226 -0.024177
2.69989 11.61429 0.73732 0.005780 -0.010535 0.000514
2.64681 5.81645 4.79026 -0.000260 0.019438 0.005865
4.61670 11.64649 2.12865 0.025102 -0.003989 -0.015771
4.56375 5.81012 3.40153 -0.000648 -0.004156 -0.000685
2.67468 7.80557 6.11694 0.002315 0.012138 -0.011759
2.68513 9.73665 10.18261 -0.007785 -0.013582 -0.004644
4.59159 7.81239 7.51640 -0.004405 0.003349 0.000785
4.59630 9.78860 8.80488 0.002807 0.014889 -0.012798
2.69528 13.59553 10.32575 0.018841 -0.015809 0.034897
4.59614 13.69386 8.89962 -0.006729 0.011854 -0.001435
2.68749 11.78116 6.07880 -0.005619 -0.040574 0.011803
2.64980 5.80054 10.21668 0.000566 -0.001882 0.004094
4.60200 11.77102 7.49305 -0.000991 0.003668 0.009344
4.56411 5.81888 8.82874 -0.000287 0.000355 -0.005721
4.52504 16.75740 8.09883 -0.016404 0.009654 0.005308
2.76375 15.06810 5.60910 -0.072665 0.180205 0.077650
0.86113 14.92832 2.26556 -0.005224 0.020426 -0.018719
2.56443 4.51308 5.85848 0.003744 0.019369 0.004630
0.64603 4.49054 2.34030 0.004583 0.000493 -0.002896
2.79034 14.91663 0.50767 -0.011525 0.002711 0.026686
0.92039 15.29016 8.43910 0.030223 -0.127241 0.092740
2.56330 4.49603 0.44513 0.003157 -0.001947 0.003861
0.64859 4.54747 7.73813 0.004179 0.004181 -0.001889
6.65869 14.98484 5.80801 0.007166 -0.118326 0.008243
4.71735 14.96871 2.29034 0.019244 0.008318 -0.041815
6.39395 4.51780 5.86213 0.003578 -0.002084 0.002021
4.48055 4.50219 2.33938 0.003190 -0.003675 -0.003513
6.59920 14.93629 0.48091 -0.014827 0.016522 0.023808
4.57459 15.10097 8.08011 -0.081450 0.084455 -0.008011
6.39540 4.49594 0.44333 0.003363 -0.003405 0.002866
4.47923 4.53140 7.74259 0.005459 -0.003965 -0.003353
0.09233 15.04106 1.62046 -0.006908 -0.005541 -0.003424
7.15387 4.43595 6.51504 -0.002076 -0.003051 -0.003553
1.40460 4.40061 1.68844 -0.001384 -0.001817 0.002511
2.01965 15.04550 1.15180 -0.002582 0.011478 0.002810
0.70103 15.81529 7.63681 0.113602 0.060316 -0.163680
7.15393 4.40435 1.09514 -0.001642 -0.003065 -0.003347
1.41136 4.45173 7.09023 -0.002174 0.002301 0.003289
7.24883 15.76376 5.69254 -0.004863 0.100722 -0.053612
3.94031 15.06860 1.65163 0.005339 0.018646 -0.004345
3.32378 4.42465 6.51077 -0.001087 0.005843 -0.004915
5.23908 4.41121 1.68759 -0.001847 -0.003871 0.000961
5.83968 15.05768 1.14066 -0.001307 0.006718 0.001236
3.32203 4.40733 1.09706 -0.001321 -0.003013 -0.002413
5.24037 4.44247 7.09178 -0.000069 -0.003806 0.002642
3.34433 19.04275 7.12626 -0.065401 0.770363 0.030616
3.36080 17.43503 7.07117 -0.115121 0.011249 0.024422
6.02352 17.21069 7.78603 -0.062457 0.071151 -0.035944
2.10903 17.23879 4.15838 -0.137122 0.025008 0.105433
4.22208 17.19440 9.60436 -0.003982 -0.050361 0.078066
1.08103 16.81537 6.24225 -0.014002 -0.170729 0.004601
3.34182 20.04528 7.13959 0.010182 -0.698732 0.005291
4.26879 17.10985 5.06224 0.085923 -0.353741 -0.206649
-----------------------------------------------------------------------------------
total drift: 0.044540 -0.014272 0.092045
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.7628535405 eV
energy without entropy= -445.6863141189 energy(sigma->0) = -445.73734040
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.929 0.061 1.714
3 0.724 0.925 0.057 1.707
4 0.723 0.934 0.062 1.719
5 0.705 0.918 0.168 1.792
6 0.713 0.920 0.154 1.786
7 0.727 0.940 0.059 1.726
8 0.707 0.914 0.148 1.769
9 0.727 0.938 0.059 1.724
10 0.706 0.916 0.149 1.771
11 0.592 0.887 0.460 1.939
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 0.724 0.917 0.059 1.700
16 0.716 0.912 0.153 1.782
17 0.707 0.910 0.180 1.797
18 0.727 0.919 0.055 1.701
19 0.706 0.917 0.149 1.772
20 0.726 0.911 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 0.924 0.061 1.708
24 0.724 0.924 0.057 1.706
25 0.723 0.933 0.062 1.719
26 0.704 0.926 0.185 1.815
27 0.714 0.915 0.153 1.782
28 0.727 0.941 0.059 1.727
29 0.706 0.913 0.148 1.768
30 0.727 0.934 0.059 1.720
31 0.706 0.916 0.149 1.771
32 0.725 0.924 0.057 1.706
33 0.723 0.931 0.062 1.717
34 0.725 0.925 0.057 1.707
35 0.723 0.924 0.060 1.707
36 0.716 0.915 0.154 1.785
37 0.706 0.910 0.175 1.791
38 0.727 0.916 0.055 1.698
39 0.706 0.917 0.149 1.772
40 0.725 0.916 0.055 1.697
41 0.706 0.915 0.149 1.770
42 0.629 0.951 0.481 2.061
43 1.239 2.961 0.005 4.205
44 1.247 2.938 0.009 4.194
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.937 0.009 4.194
48 1.240 2.958 0.008 4.206
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.189
51 1.244 2.944 0.010 4.197
52 1.247 2.937 0.009 4.194
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.247 2.936 0.009 4.193
56 1.237 2.968 0.005 4.211
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.137 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 0.136 0.006 0.000 0.142
63 0.140 0.006 0.000 0.146
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.143 0.006 0.000 0.149
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 0.135 0.006 0.000 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.126 0.006 0.000 0.133
74 1.016 2.052 0.006 3.075
75 1.474 3.749 0.006 5.229
76 1.473 3.750 0.005 5.228
77 1.474 3.749 0.006 5.229
78 1.471 3.744 0.003 5.218
79 1.472 3.732 0.006 5.210
80 1.480 3.712 0.004 5.196
--------------------------------------------------
tot 61.80 110.33 5.03 177.17
total amount of memory used by VASP MPI-rank0 810205. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9190. 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): 763.080
User time (sec): 761.196
System time (sec): 1.884
Elapsed time (sec): 763.202
Maximum memory used (kb): 1587320.
Average memory used (kb): N/A
Minor page faults: 179535
Major page faults: 0
Voluntary context switches: 8208