iterations/neb0_image03_iter57_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 20:57:16
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 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.849 0.385 0.445- 12 2.35 4 2.36 25 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 22 2.38 1 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 2 2.36 23 2.36 3 2.36
5 0.856 0.541 0.437- 51 1.65 6 2.36 27 2.36 18 2.38
6 0.103 0.538 0.308- 44 1.68 9 2.35 5 2.36 26 2.36
7 0.850 0.459 0.065- 13 2.34 16 2.36 9 2.36 30 2.37
8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.100 0.459 0.193- 4 2.34 6 2.35 28 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38
11 0.333 0.657 0.529- 76 1.60 78 1.62 43 1.64 74 1.68
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.36 15 2.36 1 2.36
14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.387 0.812- 13 2.36 33 2.36 14 2.36 20 2.38
16 0.851 0.538 0.949- 55 1.68 17 2.35 7 2.36 37 2.36
17 0.102 0.542 0.824- 48 1.65 36 2.35 16 2.35 20 2.40
18 0.850 0.464 0.563- 2 2.37 20 2.38 40 2.38 5 2.38
19 0.845 0.229 0.943- 57 1.69 41 2.36 21 2.36 1 2.38
20 0.099 0.465 0.693- 18 2.38 15 2.38 38 2.38 17 2.40
21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.063- 33 2.36 3 2.38 24 2.38 39 2.38
23 0.349 0.385 0.445- 32 2.36 4 2.36 25 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.34 2 2.36 24 2.36 23 2.36
26 0.354 0.540 0.434- 43 1.65 6 2.36 27 2.36 38 2.38
27 0.606 0.538 0.309- 52 1.68 26 2.36 5 2.36 30 2.36
28 0.350 0.458 0.067- 33 2.34 36 2.34 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 31 2.37 10 2.37 32 2.39
30 0.601 0.459 0.194- 25 2.34 27 2.36 28 2.37 7 2.37
31 0.595 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 34 2.37 14 2.37 29 2.39
33 0.349 0.384 0.939- 28 2.34 22 2.36 35 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 0.599 0.386 0.812- 34 2.36 33 2.36 13 2.36 40 2.37
36 0.350 0.537 0.952- 47 1.68 28 2.34 37 2.35 17 2.35
37 0.598 0.539 0.825- 56 1.64 36 2.35 16 2.36 40 2.38
38 0.349 0.464 0.563- 23 2.37 40 2.38 20 2.38 26 2.38
39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.599 0.464 0.692- 35 2.37 38 2.38 18 2.38 37 2.38
41 0.595 0.229 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.596 0.659 0.743- 77 1.60 75 1.62 56 1.64 74 1.68
43 0.354 0.593 0.523- 11 1.64 26 1.65
44 0.111 0.590 0.212- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.363 0.589 0.047- 62 1.01 36 1.68
48 0.128 0.599 0.754- 63 0.98 17 1.65
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.715- 65 1.01 21 1.69
51 0.854 0.594 0.527- 66 0.99 5 1.65
52 0.614 0.590 0.212- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.045- 70 1.01 16 1.68
56 0.594 0.594 0.744- 42 1.64 37 1.64
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.011 0.593 0.151- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.183 0.173 0.156- 46 1.00
62 0.262 0.594 0.106- 47 1.01
63 0.029 0.622 0.735- 48 0.98
64 0.933 0.173 0.101- 57 1.00
65 0.184 0.175 0.655- 50 1.01
66 0.940 0.622 0.519- 51 0.99
67 0.513 0.594 0.153- 52 1.01
68 0.433 0.174 0.601- 45 1.01
69 0.683 0.174 0.156- 54 1.00
70 0.762 0.594 0.105- 55 1.01
71 0.433 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.439 0.726 0.651- 74 1.08
74 0.451 0.684 0.643- 73 1.08 11 1.68 42 1.68
75 0.798 0.675 0.719- 42 1.62
76 0.363 0.680 0.393- 11 1.60
77 0.560 0.680 0.880- 42 1.60
78 0.125 0.668 0.547- 11 1.62
79 0.453 0.785 0.641-
80 0.581 0.766 0.513-
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)
0.848438270 0.307140870 0.063054170
0.848947810 0.385234360 0.444864550
0.098416520 0.307052310 0.193034720
0.098702200 0.383287750 0.317994360
0.855938020 0.541041040 0.436677290
0.103402900 0.537547570 0.307620490
0.850483210 0.458928730 0.064558130
0.845151940 0.229345140 0.442135770
0.099633850 0.458545210 0.193180300
0.095029020 0.228583670 0.314001200
0.332846360 0.657058950 0.528841970
0.848865720 0.307694990 0.564624850
0.849303320 0.383814420 0.939070060
0.099008550 0.308295850 0.693824340
0.099479620 0.386601070 0.812254730
0.850577980 0.537775910 0.948658040
0.101912460 0.541721420 0.824188410
0.850162940 0.464015130 0.562868280
0.845096950 0.228505950 0.942615090
0.099172300 0.465460310 0.693412770
0.095223390 0.229416070 0.814850320
0.348328630 0.307063460 0.063048520
0.348714170 0.385482840 0.444771110
0.598314170 0.307096500 0.192993910
0.598955310 0.383438470 0.317896560
0.354191330 0.539901090 0.433883930
0.606491740 0.538344030 0.308632940
0.350322030 0.458186410 0.066767270
0.345093110 0.229238150 0.442017620
0.601484410 0.459011030 0.193611730
0.595111320 0.228658870 0.314048120
0.348666390 0.307775370 0.564182730
0.349309230 0.383700880 0.939449560
0.598560510 0.307931250 0.693517570
0.599103180 0.385855070 0.812290220
0.349619620 0.536556620 0.951825080
0.597618500 0.539284570 0.824623350
0.348874530 0.463985520 0.563169150
0.345143240 0.228468120 0.942689820
0.599358600 0.464175400 0.692385450
0.595080750 0.229278740 0.814761210
0.596488120 0.658840740 0.743078390
0.353960460 0.592781740 0.522757990
0.111208990 0.589772760 0.211820730
0.334174270 0.177928580 0.541090870
0.083844240 0.176876100 0.216031010
0.362833180 0.588761110 0.047125010
0.127974090 0.598847940 0.753572760
0.333990610 0.176907420 0.041033580
0.084203220 0.178545610 0.714551650
0.853551890 0.593532800 0.526932690
0.614315340 0.590147910 0.211803270
0.833978860 0.178092020 0.541345700
0.584148180 0.176999820 0.215964660
0.861656600 0.589835860 0.044857370
0.594483610 0.594205390 0.743647290
0.834051410 0.176939800 0.040954340
0.584108130 0.178312780 0.714770310
0.011488670 0.593301380 0.151311510
0.933199870 0.174783280 0.601520820
0.182792640 0.173359980 0.155839820
0.262457070 0.593767540 0.106248140
0.028582090 0.622167600 0.735438590
0.932990600 0.173456780 0.101182570
0.183538560 0.175024790 0.654516220
0.940135880 0.622136300 0.519108690
0.513108180 0.593928090 0.152538680
0.433311590 0.174496560 0.601273140
0.683063240 0.173526930 0.155725700
0.761646870 0.594193670 0.104922010
0.432927850 0.173454350 0.101256850
0.683372180 0.174919980 0.654637200
0.438841000 0.726287720 0.650938990
0.450734730 0.683858990 0.643153120
0.797549780 0.675007170 0.719158150
0.363433260 0.680084580 0.393346830
0.560478230 0.679708150 0.880360670
0.125455300 0.667954450 0.546961810
0.453156600 0.784789060 0.641323510
0.580673130 0.766399460 0.513255120
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)
0.84843827 0.30714087 0.06305417
0.84894781 0.38523436 0.44486455
0.09841652 0.30705231 0.19303472
0.09870220 0.38328775 0.31799436
0.85593802 0.54104104 0.43667729
0.10340290 0.53754757 0.30762049
0.85048321 0.45892873 0.06455813
0.84515194 0.22934514 0.44213577
0.09963385 0.45854521 0.19318030
0.09502902 0.22858367 0.31400120
0.33284636 0.65705895 0.52884197
0.84886572 0.30769499 0.56462485
0.84930332 0.38381442 0.93907006
0.09900855 0.30829585 0.69382434
0.09947962 0.38660107 0.81225473
0.85057798 0.53777591 0.94865804
0.10191246 0.54172142 0.82418841
0.85016294 0.46401513 0.56286828
0.84509695 0.22850595 0.94261509
0.09917230 0.46546031 0.69341277
0.09522339 0.22941607 0.81485032
0.34832863 0.30706346 0.06304852
0.34871417 0.38548284 0.44477111
0.59831417 0.30709650 0.19299391
0.59895531 0.38343847 0.31789656
0.35419133 0.53990109 0.43388393
0.60649174 0.53834403 0.30863294
0.35032203 0.45818641 0.06676727
0.34509311 0.22923815 0.44201762
0.60148441 0.45901103 0.19361173
0.59511132 0.22865887 0.31404812
0.34866639 0.30777537 0.56418273
0.34930923 0.38370088 0.93944956
0.59856051 0.30793125 0.69351757
0.59910318 0.38585507 0.81229022
0.34961962 0.53655662 0.95182508
0.59761850 0.53928457 0.82462335
0.34887453 0.46398552 0.56316915
0.34514324 0.22846812 0.94268982
0.59935860 0.46417540 0.69238545
0.59508075 0.22927874 0.81476121
0.59648812 0.65884074 0.74307839
0.35396046 0.59278174 0.52275799
0.11120899 0.58977276 0.21182073
0.33417427 0.17792858 0.54109087
0.08384424 0.17687610 0.21603101
0.36283318 0.58876111 0.04712501
0.12797409 0.59884794 0.75357276
0.33399061 0.17690742 0.04103358
0.08420322 0.17854561 0.71455165
0.85355189 0.59353280 0.52693269
0.61431534 0.59014791 0.21180327
0.83397886 0.17809202 0.54134570
0.58414818 0.17699982 0.21596466
0.86165660 0.58983586 0.04485737
0.59448361 0.59420539 0.74364729
0.83405141 0.17693980 0.04095434
0.58410813 0.17831278 0.71477031
0.01148867 0.59330138 0.15131151
0.93319987 0.17478328 0.60152082
0.18279264 0.17335998 0.15583982
0.26245707 0.59376754 0.10624814
0.02858209 0.62216760 0.73543859
0.93299060 0.17345678 0.10118257
0.18353856 0.17502479 0.65451622
0.94013588 0.62213630 0.51910869
0.51310818 0.59392809 0.15253868
0.43331159 0.17449656 0.60127314
0.68306324 0.17352693 0.15572570
0.76164687 0.59419367 0.10492201
0.43292785 0.17345435 0.10125685
0.68337218 0.17491998 0.65463720
0.43884100 0.72628772 0.65093899
0.45073473 0.68385899 0.64315312
0.79754978 0.67500717 0.71915815
0.36343326 0.68008458 0.39334683
0.56047823 0.67970815 0.88036067
0.12545530 0.66795445 0.54696181
0.45315660 0.78478906 0.64132351
0.58067313 0.76639946 0.51325512
position of ions in cartesian coordinates (Angst):
6.50166731 7.77871110 0.68333443
6.50557196 9.75652245 4.82111279
0.75417563 7.77646821 2.09196745
0.75636483 9.70722221 3.44618756
6.55913864 13.70251359 4.73238533
0.79238676 13.61403727 3.33376323
6.51733789 11.62292080 0.69963324
6.47648383 5.80844088 4.79154029
0.76350416 11.61320770 2.09354514
0.72821688 5.78915574 3.40291264
2.55063494 16.64080638 5.73119793
6.50494290 7.79274486 6.11898630
6.50829627 9.72056076 10.17694640
0.75871242 7.80796236 7.51915477
0.76232228 9.79113602 8.80261570
6.51806412 13.61982025 10.28085383
0.78096537 13.71974503 8.93194409
6.51488363 11.75173999 6.09994990
6.47606244 5.78718739 10.21536481
0.75996725 11.78834090 7.51469448
0.72970636 5.81023727 8.83074478
2.66927712 7.77675060 0.68327320
2.67223156 9.76281550 4.82010016
4.58494132 7.77758738 2.09152518
4.58985444 9.71103938 3.44512767
2.71420358 13.67364299 4.70211296
4.64760685 13.63420857 3.34473542
2.68455275 11.60412066 0.72357426
2.64448301 5.80573123 4.79025987
4.60923518 11.62500515 2.09822066
4.56039756 5.79106027 3.40342113
2.67186541 7.79478058 6.11419493
2.67679156 9.71768523 10.18105914
4.58682904 7.79872842 7.51583022
4.59098758 9.77224267 8.80300031
2.67917011 13.58894027 10.31517587
4.57961033 13.65802888 8.93665765
2.67346041 11.75099008 6.10321050
2.64486716 5.78622930 10.21617468
4.59294489 11.75579902 7.50356114
4.56016330 5.80675922 8.82977907
4.57094811 16.68593235 8.05293371
2.71243440 15.01290890 5.66526425
0.85220561 14.93670287 2.29555632
2.56081085 4.50625480 5.86394244
0.64250680 4.47959948 2.34118422
2.78042694 14.91108162 0.51070599
0.98067825 15.16654270 8.16666393
2.55940344 4.48039270 0.44469158
0.64525770 4.52188183 7.74378201
6.54085349 15.03193040 5.71050656
4.70755988 14.94620400 2.29536711
6.39086340 4.51039412 5.86670410
4.47638592 4.48273284 2.34046517
6.60296069 14.93830096 0.48613098
4.55558735 15.04896455 8.05909903
6.39141936 4.48121276 0.44383283
4.47607901 4.51598513 7.74615169
0.08803883 15.02606941 1.63980217
7.15120392 4.42659631 6.51883752
1.40075828 4.39054953 1.68887665
2.01123477 15.03787547 1.15143872
0.21902741 15.75714107 7.97013921
7.14960027 4.39300110 1.09654182
1.40647434 4.43271284 7.09316245
7.20435526 15.75634836 5.62571584
3.93199929 15.04194159 1.65310134
3.32051005 4.41933478 6.51615335
5.23438191 4.39477773 1.68763990
5.83657613 15.04866773 1.13706710
3.31756941 4.39293956 1.09734681
5.23674935 4.43005840 7.09447354
3.36288247 18.39410805 7.05439508
3.45402531 17.31954955 6.97001758
6.11170372 17.09536659 7.79370385
2.78502541 17.22395809 4.26280187
4.29500072 17.21442455 9.54069747
0.96137651 16.91674799 5.92756735
3.47258434 19.87572469 6.95018962
4.44975626 19.40998600 5.56227918
--------------------------------------------------------------------------------------------------------
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 810225. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9210. 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 2357
Maximum index for augmentation-charges 4216 (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) : 0.2097661E+04 (-0.1159885E+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 = 22450.44511096
-Hartree energ DENC = -36634.77588846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.70357947
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01153883
eigenvalues EBANDS = -527.81070770
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2097.66098599 eV
energy without entropy = 2097.64944716 energy(sigma->0) = 2097.65713972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.2236262E+04 (-0.2145497E+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 = 22450.44511096
-Hartree energ DENC = -36634.77588846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.70357947
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00418491
eigenvalues EBANDS = -2764.06571882
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.60137906 eV
energy without entropy = -138.60556397 energy(sigma->0) = -138.60277403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.3251457E+03 (-0.3195052E+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 = 22450.44511096
-Hartree energ DENC = -36634.77588846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.70357947
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03128514
eigenvalues EBANDS = -3089.17593286
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -463.74706315 eV
energy without entropy = -463.71577801 energy(sigma->0) = -463.73663477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1307080E+02 (-0.1302709E+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 = 22450.44511096
-Hartree energ DENC = -36634.77588846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.70357947
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03017846
eigenvalues EBANDS = -3102.24783481
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.81785842 eV
energy without entropy = -476.78767996 energy(sigma->0) = -476.80779893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.4475950E+00 (-0.4473835E+00)
number of electron 325.9999787 magnetization
augmentation part 12.3219862 magnetization
Broyden mixing:
rms(total) = 0.43220E+01 rms(broyden)= 0.43189E+01
rms(prec ) = 0.45244E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22450.44511096
-Hartree energ DENC = -36634.77588846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.70357947
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03028644
eigenvalues EBANDS = -3102.69532179
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.26545337 eV
energy without entropy = -477.23516693 energy(sigma->0) = -477.25535789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.2377736E+02 (-0.1479145E+02)
number of electron 325.9999836 magnetization
augmentation part 7.8908985 magnetization
Broyden mixing:
rms(total) = 0.42182E+01 rms(broyden)= 0.42160E+01
rms(prec ) = 0.46266E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5215
0.5215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22450.44511096
-Hartree energ DENC = -37025.18525443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.81882153
PAW double counting = 19948.17509869 -19279.68482990
entropy T*S EENTRO = 0.01895123
eigenvalues EBANDS = -2708.95786288
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -453.48809059 eV
energy without entropy = -453.50704182 energy(sigma->0) = -453.49440767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.2081731E+00 (-0.8333204E+01)
number of electron 325.9999819 magnetization
augmentation part 9.5939793 magnetization
Broyden mixing:
rms(total) = 0.21871E+01 rms(broyden)= 0.21838E+01
rms(prec ) = 0.23232E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7556
1.1563 0.3550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22450.44511096
-Hartree energ DENC = -37059.12656831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.38962166
PAW double counting = 23429.95166456 -22759.57010091
entropy T*S EENTRO = -0.02173787
eigenvalues EBANDS = -2675.64612797
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -453.69626368 eV
energy without entropy = -453.67452581 energy(sigma->0) = -453.68901772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.6490454E+01 (-0.1000202E+01)
number of electron 325.9999821 magnetization
augmentation part 9.6281479 magnetization
Broyden mixing:
rms(total) = 0.13578E+01 rms(broyden)= 0.13577E+01
rms(prec ) = 0.14925E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1078
0.3947 0.9511 1.9778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22450.44511096
-Hartree energ DENC = -37107.01725232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.18882932
PAW double counting = 28979.23002883 -28309.79150268
entropy T*S EENTRO = -0.01603803
eigenvalues EBANDS = -2625.12686000
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.20580971 eV
energy without entropy = -447.18977168 energy(sigma->0) = -447.20046370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.1068151E+00 (-0.2236011E+01)
number of electron 325.9999839 magnetization
augmentation part 8.8284143 magnetization
Broyden mixing:
rms(total) = 0.11882E+01 rms(broyden)= 0.11780E+01
rms(prec ) = 0.12399E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8786
1.9574 0.9646 0.3847 0.2079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22450.44511096
-Hartree energ DENC = -37132.97231664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.43912916
PAW double counting = 34742.04051571 -34073.67086346
entropy T*S EENTRO = 0.04327158
eigenvalues EBANDS = -2604.30571609
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.09899458 eV
energy without entropy = -447.14226616 energy(sigma->0) = -447.11341844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) : 0.8327458E+00 (-0.3476120E+00)
number of electron 325.9999846 magnetization
augmentation part 8.7825535 magnetization
Broyden mixing:
rms(total) = 0.10910E+01 rms(broyden)= 0.10903E+01
rms(prec ) = 0.11495E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8488
1.8832 0.9687 0.3935 0.4994 0.4994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22450.44511096
-Hartree energ DENC = -37133.71960629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.44149648
PAW double counting = 34812.90882343 -34144.29751602
entropy T*S EENTRO = 0.02831031
eigenvalues EBANDS = -2602.95474186
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.26624879 eV
energy without entropy = -446.29455910 energy(sigma->0) = -446.27568556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.7907669E+00 (-0.6169257E-01)
number of electron 325.9999839 magnetization
augmentation part 8.8489707 magnetization
Broyden mixing:
rms(total) = 0.93120E+00 rms(broyden)= 0.93090E+00
rms(prec ) = 0.98716E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9686
1.5062 1.3004 1.3004 0.8943 0.4240 0.3865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22450.44511096
-Hartree energ DENC = -37133.04991596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.11410887
PAW double counting = 34387.01793015 -33718.05444672
entropy T*S EENTRO = 0.00429520
eigenvalues EBANDS = -2602.83443863
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.47548194 eV
energy without entropy = -445.47977714 energy(sigma->0) = -445.47691367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) : 0.3430559E-01 (-0.8617585E+00)
number of electron 325.9999819 magnetization
augmentation part 9.6667947 magnetization
Broyden mixing:
rms(total) = 0.11505E+01 rms(broyden)= 0.11393E+01
rms(prec ) = 0.12661E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9596
2.2734 0.8569 0.8569 0.9831 0.9831 0.3817 0.3817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22450.44511096
-Hartree energ DENC = -37140.65129448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.21428456
PAW double counting = 33269.91480229 -32600.12873499
entropy T*S EENTRO = -0.00667405
eigenvalues EBANDS = -2595.11054484
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.44117635 eV
energy without entropy = -445.43450230 energy(sigma->0) = -445.43895167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.1086195E+01 (-0.1285438E+00)
number of electron 325.9999846 magnetization
augmentation part 8.9492100 magnetization
Broyden mixing:
rms(total) = 0.57275E+00 rms(broyden)= 0.55633E+00
rms(prec ) = 0.60542E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8824
2.3590 0.9214 0.9214 0.8776 0.8776 0.3993 0.3993 0.3035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22450.44511096
-Hartree energ DENC = -37142.36217457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.89519061
PAW double counting = 34614.57323408 -33945.10124021
entropy T*S EENTRO = 0.02091955
eigenvalues EBANDS = -2593.70789596
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.35498134 eV
energy without entropy = -444.37590089 energy(sigma->0) = -444.36195452
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.1798746E+00 (-0.5401161E-01)
number of electron 325.9999840 magnetization
augmentation part 9.0811585 magnetization
Broyden mixing:
rms(total) = 0.19906E+00 rms(broyden)= 0.19871E+00
rms(prec ) = 0.21190E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9121
2.3480 1.2002 1.2002 0.9566 0.6075 0.6075 0.5424 0.3731 0.3731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22450.44511096
-Hartree energ DENC = -37146.16384112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.88992646
PAW double counting = 34590.44999950 -33920.93740887
entropy T*S EENTRO = -0.02161092
eigenvalues EBANDS = -2589.71915699
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.17510677 eV
energy without entropy = -444.15349585 energy(sigma->0) = -444.16790313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.4444679E-02 (-0.6423687E-02)
number of electron 325.9999837 magnetization
augmentation part 9.1361116 magnetization
Broyden mixing:
rms(total) = 0.10508E+00 rms(broyden)= 0.10430E+00
rms(prec ) = 0.10783E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0025
2.4677 1.4858 1.4858 0.9879 0.9879 0.6916 0.6916 0.4884 0.3690 0.3690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22450.44511096
-Hartree energ DENC = -37148.47915654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.89802164
PAW double counting = 34614.08575841 -33944.51867391
entropy T*S EENTRO = -0.02655329
eigenvalues EBANDS = -2587.45704357
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.17066209 eV
energy without entropy = -444.14410880 energy(sigma->0) = -444.16181099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.3812405E-01 (-0.4160589E-02)
number of electron 325.9999834 magnetization
augmentation part 9.2430537 magnetization
Broyden mixing:
rms(total) = 0.21310E+00 rms(broyden)= 0.21125E+00
rms(prec ) = 0.23491E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0304
2.3749 2.1303 1.1608 1.1608 1.0629 0.9978 0.6222 0.6222 0.4701 0.3662
0.3662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22450.44511096
-Hartree energ DENC = -37153.31051446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.04068698
PAW double counting = 34727.95471027 -34058.34602343
entropy T*S EENTRO = -0.06279542
eigenvalues EBANDS = -2582.81183525
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.20878614 eV
energy without entropy = -444.14599072 energy(sigma->0) = -444.18785433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.1736524E-01 (-0.1355402E-02)
number of electron 325.9999837 magnetization
augmentation part 9.1518595 magnetization
Broyden mixing:
rms(total) = 0.46494E-01 rms(broyden)= 0.43722E-01
rms(prec ) = 0.46292E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0189
2.3618 1.7393 1.7393 1.1189 1.1189 0.8497 0.8497 0.6237 0.6237 0.4685
0.3664 0.3664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22450.44511096
-Hartree energ DENC = -37154.05507289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.12218157
PAW double counting = 34766.32352030 -34096.71596977
entropy T*S EENTRO = -0.03488530
eigenvalues EBANDS = -2582.15817998
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.19142090 eV
energy without entropy = -444.15653560 energy(sigma->0) = -444.17979247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.9353815E-02 (-0.4202182E-03)
number of electron 325.9999836 magnetization
augmentation part 9.1712595 magnetization
Broyden mixing:
rms(total) = 0.61188E-01 rms(broyden)= 0.61159E-01
rms(prec ) = 0.67225E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0798
2.2287 2.2287 2.0732 1.2149 1.2149 0.9066 0.9066 0.8008 0.6330 0.6330
0.4647 0.3661 0.3661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22450.44511096
-Hartree energ DENC = -37154.66271659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.12903728
PAW double counting = 34772.90643557 -34103.29617085
entropy T*S EENTRO = -0.04186214
eigenvalues EBANDS = -2581.56248315
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.20077472 eV
energy without entropy = -444.15891258 energy(sigma->0) = -444.18682067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.2864299E-03 (-0.4946094E-03)
number of electron 325.9999837 magnetization
augmentation part 9.1416608 magnetization
Broyden mixing:
rms(total) = 0.18750E-01 rms(broyden)= 0.17614E-01
rms(prec ) = 0.19031E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0915
2.7582 2.0177 2.0177 1.1581 1.1581 1.2537 1.0209 0.6339 0.6339 0.7169
0.7169 0.4623 0.3661 0.3661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22450.44511096
-Hartree energ DENC = -37155.87036035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.18794493
PAW double counting = 34803.16957600 -34133.57410953
entropy T*S EENTRO = -0.03077190
eigenvalues EBANDS = -2580.40975261
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.20048829 eV
energy without entropy = -444.16971639 energy(sigma->0) = -444.19023099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.2361307E-02 (-0.1417896E-03)
number of electron 325.9999838 magnetization
augmentation part 9.1346182 magnetization
Broyden mixing:
rms(total) = 0.29520E-01 rms(broyden)= 0.29370E-01
rms(prec ) = 0.32334E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0816
2.8818 2.1831 1.2454 1.2454 1.3406 1.3406 1.1678 0.8557 0.8557 0.6305
0.6305 0.6490 0.4651 0.3661 0.3661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22450.44511096
-Hartree energ DENC = -37156.46746772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.21620602
PAW double counting = 34826.25639566 -34156.66938184
entropy T*S EENTRO = -0.02813287
eigenvalues EBANDS = -2579.83745401
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.20284959 eV
energy without entropy = -444.17471672 energy(sigma->0) = -444.19347197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.7821163E-05 (-0.8003069E-04)
number of electron 325.9999837 magnetization
augmentation part 9.1507842 magnetization
Broyden mixing:
rms(total) = 0.10788E-01 rms(broyden)= 0.10301E-01
rms(prec ) = 0.11814E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0938
2.8750 2.1142 2.1142 1.2603 1.2603 1.0550 1.0550 0.6311 0.6311 0.8951
0.8951 0.7589 0.7589 0.4643 0.3661 0.3661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22450.44511096
-Hartree energ DENC = -37156.89408160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.21742081
PAW double counting = 34824.33634334 -34154.75066851
entropy T*S EENTRO = -0.03426818
eigenvalues EBANDS = -2579.40457279
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.20284177 eV
energy without entropy = -444.16857359 energy(sigma->0) = -444.19141904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.1171228E-02 (-0.1930045E-04)
number of electron 325.9999837 magnetization
augmentation part 9.1434208 magnetization
Broyden mixing:
rms(total) = 0.81037E-02 rms(broyden)= 0.80314E-02
rms(prec ) = 0.91418E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2126
3.6614 2.5539 2.5539 1.1815 1.1815 1.2741 1.2741 1.2397 0.6319 0.6319
0.8830 0.8830 0.7335 0.7335 0.4648 0.3661 0.3661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22450.44511096
-Hartree energ DENC = -37157.18938477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.22735363
PAW double counting = 34832.08714219 -34162.50907468
entropy T*S EENTRO = -0.03150153
eigenvalues EBANDS = -2579.11553301
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.20401300 eV
energy without entropy = -444.17251147 energy(sigma->0) = -444.19351249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.2555399E-02 (-0.7104006E-04)
number of electron 325.9999837 magnetization
augmentation part 9.1516461 magnetization
Broyden mixing:
rms(total) = 0.14148E-01 rms(broyden)= 0.14011E-01
rms(prec ) = 0.15609E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1701
3.5432 2.8072 2.2294 1.4600 1.1804 1.1804 1.1988 1.1988 0.6316 0.6316
0.7701 0.7701 0.8762 0.8556 0.3661 0.3661 0.4650 0.5313
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22450.44511096
-Hartree energ DENC = -37158.42944053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24456733
PAW double counting = 34837.92295880 -34168.35516582
entropy T*S EENTRO = -0.03471605
eigenvalues EBANDS = -2577.88175730
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.20656840 eV
energy without entropy = -444.17185235 energy(sigma->0) = -444.19499638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.2863761E-04 (-0.1249405E-04)
number of electron 325.9999837 magnetization
augmentation part 9.1529558 magnetization
Broyden mixing:
rms(total) = 0.14384E-01 rms(broyden)= 0.14379E-01
rms(prec ) = 0.15965E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1877
4.0883 2.7659 2.3924 1.2777 1.2777 1.2374 1.2374 0.9852 0.9852 0.8898
0.8898 0.6317 0.6317 0.7773 0.3661 0.3661 0.4648 0.6509 0.6509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22450.44511096
-Hartree energ DENC = -37158.44792633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24028470
PAW double counting = 34834.31597089 -34164.74710989
entropy T*S EENTRO = -0.03479755
eigenvalues EBANDS = -2577.85994676
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.20653976 eV
energy without entropy = -444.17174221 energy(sigma->0) = -444.19494058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.2334869E-03 (-0.8899704E-05)
number of electron 325.9999837 magnetization
augmentation part 9.1454211 magnetization
Broyden mixing:
rms(total) = 0.35947E-02 rms(broyden)= 0.31817E-02
rms(prec ) = 0.35634E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2296
4.8601 2.7318 1.9300 1.9300 1.3353 1.3353 1.0583 1.0583 0.9914 0.9914
0.6319 0.6319 0.9291 0.9291 0.3661 0.3661 0.4648 0.6709 0.6709 0.7101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22450.44511096
-Hartree energ DENC = -37158.67246145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24851780
PAW double counting = 34841.29639102 -34171.73110486
entropy T*S EENTRO = -0.03196195
eigenvalues EBANDS = -2577.64313897
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.20677325 eV
energy without entropy = -444.17481130 energy(sigma->0) = -444.19611926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.4153073E-03 (-0.7048902E-05)
number of electron 325.9999837 magnetization
augmentation part 9.1446537 magnetization
Broyden mixing:
rms(total) = 0.47069E-02 rms(broyden)= 0.46791E-02
rms(prec ) = 0.51487E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2542
4.9501 2.8025 2.1867 2.1867 1.3413 1.3413 1.0287 1.0287 1.1344 1.1344
0.6320 0.6320 0.3661 0.3661 0.4648 0.8876 0.8876 0.6795 0.6795 0.8666
0.7411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22450.44511096
-Hartree energ DENC = -37158.77507655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24760850
PAW double counting = 34842.44460190 -34172.87785206
entropy T*S EENTRO = -0.03172362
eigenvalues EBANDS = -2577.54173189
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.20718856 eV
energy without entropy = -444.17546493 energy(sigma->0) = -444.19661401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1264
total energy-change (2. order) :-0.9152864E-04 (-0.1732313E-05)
number of electron 325.9999837 magnetization
augmentation part 9.1445122 magnetization
Broyden mixing:
rms(total) = 0.46208E-02 rms(broyden)= 0.46191E-02
rms(prec ) = 0.51005E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3053
5.8106 2.7176 2.4262 2.4262 1.2687 1.2687 1.2932 1.2932 1.0283 1.0283
0.6319 0.6319 0.9143 0.9143 0.9016 0.9016 0.3661 0.3661 0.4648 0.7122
0.6749 0.6749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22450.44511096
-Hartree energ DENC = -37158.79311214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24500889
PAW double counting = 34841.23475780 -34171.66623485
entropy T*S EENTRO = -0.03171595
eigenvalues EBANDS = -2577.52296900
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.20728008 eV
energy without entropy = -444.17556413 energy(sigma->0) = -444.19670810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1256
total energy-change (2. order) :-0.4534297E-04 (-0.1457192E-05)
number of electron 325.9999837 magnetization
augmentation part 9.1459212 magnetization
Broyden mixing:
rms(total) = 0.17030E-02 rms(broyden)= 0.16785E-02
rms(prec ) = 0.18322E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3332
6.2776 2.8267 2.3711 2.3711 1.7753 1.2771 1.2771 1.1729 1.1729 1.0391
1.0391 1.0259 0.6319 0.6319 0.8678 0.8678 0.3661 0.3661 0.4648 0.7595
0.7595 0.6613 0.6613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22450.44511096
-Hartree energ DENC = -37158.82966663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24309418
PAW double counting = 34839.80948813 -34170.23946301
entropy T*S EENTRO = -0.03223290
eigenvalues EBANDS = -2577.48553036
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.20732543 eV
energy without entropy = -444.17509253 energy(sigma->0) = -444.19658113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) :-0.4327145E-04 (-0.5173074E-06)
number of electron 325.9999837 magnetization
augmentation part 9.1463755 magnetization
Broyden mixing:
rms(total) = 0.68166E-03 rms(broyden)= 0.66130E-03
rms(prec ) = 0.70632E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3689
6.6381 2.7009 2.7009 2.2604 2.2604 1.3319 1.3319 1.2283 1.2283 1.0651
1.0651 1.0751 0.6319 0.6319 0.8606 0.8606 0.8721 0.8721 0.6701 0.6701
0.3661 0.3661 0.4648 0.6997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22450.44511096
-Hartree energ DENC = -37158.85341415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24264757
PAW double counting = 34839.05454000 -34169.48426180
entropy T*S EENTRO = -0.03241069
eigenvalues EBANDS = -2577.46145480
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.20736870 eV
energy without entropy = -444.17495801 energy(sigma->0) = -444.19656513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) :-0.3253188E-04 (-0.2498762E-06)
number of electron 325.9999837 magnetization
augmentation part 9.1462927 magnetization
Broyden mixing:
rms(total) = 0.70820E-03 rms(broyden)= 0.70793E-03
rms(prec ) = 0.76347E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3894
6.9602 2.9869 2.9869 2.1430 2.1430 1.3469 1.3469 1.2339 1.2339 1.1598
1.1598 1.0375 1.0375 0.6319 0.6319 0.3661 0.3661 0.4648 0.8729 0.8729
0.8427 0.8427 0.7340 0.6657 0.6657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22450.44511096
-Hartree energ DENC = -37158.87507659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24232556
PAW double counting = 34838.38936425 -34168.81879461
entropy T*S EENTRO = -0.03238651
eigenvalues EBANDS = -2577.43981850
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.20740123 eV
energy without entropy = -444.17501472 energy(sigma->0) = -444.19660573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.1559797E-04 (-0.1408466E-06)
number of electron 325.9999837 magnetization
augmentation part 9.1467445 magnetization
Broyden mixing:
rms(total) = 0.43568E-03 rms(broyden)= 0.42509E-03
rms(prec ) = 0.47346E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4120
7.2063 3.4790 2.3938 2.2616 2.2616 1.5883 1.5883 1.2772 1.2772 1.0602
1.0602 1.2310 1.2310 0.6319 0.6319 0.3661 0.3661 0.4648 0.8637 0.8637
0.8812 0.8812 0.6672 0.6672 0.7789 0.7316
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22450.44511096
-Hartree energ DENC = -37158.87546782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24095589
PAW double counting = 34837.03587953 -34167.46459191
entropy T*S EENTRO = -0.03254053
eigenvalues EBANDS = -2577.43863715
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.20741683 eV
energy without entropy = -444.17487629 energy(sigma->0) = -444.19656998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.8294497E-05 (-0.3031929E-06)
number of electron 325.9999837 magnetization
augmentation part 9.1467445 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22450.44511096
-Hartree energ DENC = -37158.87768345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24051305
PAW double counting = 34836.51384305 -34166.94229115
entropy T*S EENTRO = -0.03245808
eigenvalues EBANDS = -2577.43633371
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.20742512 eV
energy without entropy = -444.17496704 energy(sigma->0) = -444.19660576
--------------------------------------------------------------------------------------------------------
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 -89.7268 2 -89.7525 3 -89.7239 4 -89.7263 5 -89.8452
6 -89.8650 7 -89.5858 8 -90.0667 9 -89.5858 10 -90.0609
11 -90.3545 12 -89.6921 13 -89.7312 14 -89.7035 15 -89.7765
16 -89.8379 17 -89.8222 18 -89.7009 19 -90.0602 20 -89.7111
21 -90.0691 22 -89.7200 23 -89.7660 24 -89.7243 25 -89.7272
26 -89.9686 27 -89.8557 28 -89.5566 29 -90.0714 30 -89.5859
31 -90.0592 32 -89.7003 33 -89.7289 34 -89.6996 35 -89.7704
36 -89.7788 37 -89.9281 38 -89.7203 39 -90.0555 40 -89.7299
41 -90.0667 42 -90.2788 43 -76.5339 44 -76.6657 45 -76.8539
46 -76.8568 47 -76.5966 48 -76.4015 49 -76.8541 50 -76.8556
51 -76.3616 52 -76.6272 53 -76.8473 54 -76.8540 55 -76.6465
56 -76.4636 57 -76.8580 58 -76.8495 59 -39.8556 60 -40.1608
61 -40.1926 62 -39.8192 63 -40.2008 64 -40.1913 65 -40.1629
66 -40.1049 67 -39.7893 68 -40.1685 69 -40.1894 70 -39.8095
71 -40.1901 72 -40.1588 73 -37.7216 74 -67.9854 75 -80.5751
76 -80.3625 77 -80.3609 78 -80.8413 79 -79.3427 80 -78.8617
E-fermi : -0.7559 XC(G=0): -5.5523 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1146 2.00000
2 -24.9038 2.00000
3 -24.4112 2.00000
4 -24.3406 2.00000
5 -22.9674 2.00000
6 -21.5925 2.00000
7 -21.5492 2.00000
8 -21.4472 2.00000
9 -21.0621 2.00000
10 -21.0616 2.00000
11 -21.0586 2.00000
12 -21.0556 2.00000
13 -20.8712 2.00000
14 -20.8461 2.00000
15 -20.7079 2.00000
16 -20.7000 2.00000
17 -20.6229 2.00000
18 -20.6061 2.00000
19 -20.6014 2.00000
20 -20.5618 2.00000
21 -20.4991 2.00000
22 -20.2932 2.00000
23 -16.0056 2.00000
24 -12.2310 2.00000
25 -11.5560 2.00000
26 -11.2338 2.00000
27 -11.1567 2.00000
28 -10.8153 2.00000
29 -10.8066 2.00000
30 -10.6058 2.00000
31 -10.4922 2.00000
32 -10.3112 2.00000
33 -10.2787 2.00000
34 -10.1865 2.00000
35 -10.1688 2.00000
36 -10.0862 2.00000
37 -10.0582 2.00000
38 -9.9479 2.00000
39 -9.9257 2.00000
40 -9.9040 2.00000
41 -9.5921 2.00000
42 -9.5518 2.00000
43 -9.5042 2.00000
44 -9.4934 2.00000
45 -9.3648 2.00000
46 -9.2176 2.00000
47 -9.1415 2.00000
48 -9.0386 2.00000
49 -8.9485 2.00000
50 -8.7522 2.00000
51 -8.7133 2.00000
52 -8.5790 2.00000
53 -8.5430 2.00000
54 -8.3378 2.00000
55 -8.2081 2.00000
56 -8.0107 2.00000
57 -7.9392 2.00000
58 -7.8274 2.00000
59 -7.6837 2.00000
60 -7.6639 2.00000
61 -7.5547 2.00000
62 -7.5142 2.00000
63 -7.4463 2.00000
64 -7.4262 2.00000
65 -7.0185 2.00000
66 -6.9524 2.00000
67 -6.9175 2.00000
68 -6.8804 2.00000
69 -6.8446 2.00000
70 -6.7878 2.00000
71 -6.7641 2.00000
72 -6.7155 2.00000
73 -6.6556 2.00000
74 -6.6528 2.00000
75 -6.5808 2.00000
76 -6.5218 2.00000
77 -6.3907 2.00000
78 -6.2564 2.00000
79 -6.1790 2.00000
80 -6.1126 2.00000
81 -5.8836 2.00000
82 -5.7318 2.00000
83 -5.6721 2.00000
84 -5.6150 2.00000
85 -5.6010 2.00000
86 -5.5799 2.00000
87 -5.5114 2.00000
88 -5.5029 2.00000
89 -5.4388 2.00000
90 -5.3966 2.00000
91 -5.3645 2.00000
92 -5.2296 2.00000
93 -5.2179 2.00000
94 -5.0627 2.00000
95 -5.0041 2.00000
96 -4.9337 2.00000
97 -4.8828 2.00000
98 -4.8777 2.00000
99 -4.8616 2.00000
100 -4.7977 2.00000
101 -4.7339 2.00000
102 -4.6508 2.00000
103 -4.6405 2.00000
104 -4.5836 2.00000
105 -4.5725 2.00000
106 -4.5640 2.00000
107 -4.5149 2.00000
108 -4.5077 2.00000
109 -4.4426 2.00000
110 -4.4101 2.00000
111 -4.3911 2.00000
112 -4.3620 2.00000
113 -4.3089 2.00000
114 -4.2893 2.00000
115 -4.2784 2.00000
116 -4.2470 2.00000
117 -4.1126 2.00000
118 -4.0746 2.00000
119 -3.9920 2.00000
120 -3.9861 2.00000
121 -3.9475 2.00000
122 -3.9419 2.00000
123 -3.8700 2.00000
124 -3.6366 2.00000
125 -3.6082 2.00000
126 -3.5927 2.00000
127 -3.5734 2.00000
128 -3.4855 2.00000
129 -3.4462 2.00000
130 -3.4143 2.00000
131 -3.3755 2.00000
132 -3.3564 2.00000
133 -3.3267 2.00000
134 -3.3220 2.00000
135 -3.1651 2.00000
136 -3.0608 2.00000
137 -3.0224 2.00000
138 -2.5303 2.00000
139 -2.5045 2.00000
140 -2.4296 2.00000
141 -2.3337 2.00000
142 -2.2821 2.00000
143 -2.2017 2.00000
144 -2.1994 2.00000
145 -2.1889 2.00000
146 -2.1649 2.00000
147 -2.1210 2.00000
148 -2.1155 2.00000
149 -2.0958 2.00000
150 -2.0398 2.00000
151 -1.9956 2.00000
152 -1.9413 2.00000
153 -1.9142 2.00000
154 -1.8385 2.00000
155 -1.8208 2.00000
156 -1.6954 2.00000
157 -1.6475 2.00000
158 -1.6045 2.00000
159 -1.5240 2.00000
160 -1.3260 2.00042
161 -1.0818 2.04342
162 -0.8528 1.72319
163 -0.7052 0.58607
164 -0.5321 -0.06694
165 0.4358 -0.00000
166 0.7542 -0.00000
167 0.7596 -0.00000
168 0.8304 -0.00000
169 0.8319 -0.00000
170 0.8385 -0.00000
171 1.0072 -0.00000
172 1.0328 -0.00000
173 1.0695 -0.00000
174 1.1211 -0.00000
175 1.1812 -0.00000
176 1.3324 -0.00000
177 1.3478 -0.00000
178 1.4929 -0.00000
179 1.6743 -0.00000
180 1.7015 -0.00000
181 1.8195 -0.00000
182 1.8232 -0.00000
183 2.1879 -0.00000
184 2.2013 -0.00000
185 2.2715 -0.00000
186 2.3479 -0.00000
187 2.3580 -0.00000
188 2.3993 -0.00000
189 2.5194 -0.00000
190 2.5666 -0.00000
191 2.5893 -0.00000
192 2.6149 -0.00000
193 2.6385 -0.00000
194 2.6760 -0.00000
195 2.6774 -0.00000
196 2.9326 -0.00000
197 2.9404 -0.00000
198 3.0090 -0.00000
199 3.1008 -0.00000
200 3.2729 -0.00000
201 3.2998 -0.00000
202 3.3091 -0.00000
203 3.3184 -0.00000
204 3.3317 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1135 2.00000
2 -24.9038 2.00000
3 -24.4106 2.00000
4 -24.3401 2.00000
5 -22.9670 2.00000
6 -21.4355 2.00000
7 -21.4338 2.00000
8 -21.4025 2.00000
9 -21.4006 2.00000
10 -21.2865 2.00000
11 -21.2601 2.00000
12 -20.7431 2.00000
13 -20.7416 2.00000
14 -20.7032 2.00000
15 -20.7008 2.00000
16 -20.6996 2.00000
17 -20.6952 2.00000
18 -20.6404 2.00000
19 -20.5832 2.00000
20 -20.5046 2.00000
21 -20.4651 2.00000
22 -20.4335 2.00000
23 -16.0051 2.00000
24 -11.7054 2.00000
25 -11.6951 2.00000
26 -11.0902 2.00000
27 -11.0614 2.00000
28 -10.8546 2.00000
29 -10.8097 2.00000
30 -10.7004 2.00000
31 -10.6860 2.00000
32 -10.6144 2.00000
33 -10.4993 2.00000
34 -10.4336 2.00000
35 -10.3792 2.00000
36 -10.2210 2.00000
37 -10.1754 2.00000
38 -10.1571 2.00000
39 -10.1086 2.00000
40 -9.6263 2.00000
41 -9.5972 2.00000
42 -9.5458 2.00000
43 -9.4714 2.00000
44 -9.4304 2.00000
45 -9.3384 2.00000
46 -9.2733 2.00000
47 -9.2704 2.00000
48 -9.2021 2.00000
49 -9.1544 2.00000
50 -8.5761 2.00000
51 -8.5436 2.00000
52 -8.5209 2.00000
53 -8.3263 2.00000
54 -8.3216 2.00000
55 -8.2416 2.00000
56 -8.1513 2.00000
57 -7.9299 2.00000
58 -7.8243 2.00000
59 -7.6517 2.00000
60 -7.4221 2.00000
61 -7.4128 2.00000
62 -7.3535 2.00000
63 -7.3355 2.00000
64 -7.2218 2.00000
65 -7.2129 2.00000
66 -6.9513 2.00000
67 -6.8817 2.00000
68 -6.7694 2.00000
69 -6.7402 2.00000
70 -6.6522 2.00000
71 -6.5732 2.00000
72 -6.5071 2.00000
73 -6.4932 2.00000
74 -6.3857 2.00000
75 -6.2397 2.00000
76 -5.9703 2.00000
77 -5.9030 2.00000
78 -5.8588 2.00000
79 -5.8198 2.00000
80 -5.7695 2.00000
81 -5.7361 2.00000
82 -5.6936 2.00000
83 -5.6173 2.00000
84 -5.5341 2.00000
85 -5.5197 2.00000
86 -5.4493 2.00000
87 -5.4020 2.00000
88 -5.3700 2.00000
89 -5.3334 2.00000
90 -5.3105 2.00000
91 -5.2658 2.00000
92 -5.2527 2.00000
93 -5.2141 2.00000
94 -5.1518 2.00000
95 -5.1023 2.00000
96 -5.0651 2.00000
97 -5.0169 2.00000
98 -4.8791 2.00000
99 -4.8668 2.00000
100 -4.8468 2.00000
101 -4.8258 2.00000
102 -4.7804 2.00000
103 -4.7702 2.00000
104 -4.7533 2.00000
105 -4.6920 2.00000
106 -4.6495 2.00000
107 -4.5609 2.00000
108 -4.5435 2.00000
109 -4.5101 2.00000
110 -4.4288 2.00000
111 -4.4194 2.00000
112 -4.3913 2.00000
113 -4.3518 2.00000
114 -4.3274 2.00000
115 -4.2255 2.00000
116 -4.2053 2.00000
117 -4.1775 2.00000
118 -4.1502 2.00000
119 -4.0858 2.00000
120 -4.0592 2.00000
121 -3.9513 2.00000
122 -3.9313 2.00000
123 -3.8458 2.00000
124 -3.8169 2.00000
125 -3.7760 2.00000
126 -3.7200 2.00000
127 -3.7036 2.00000
128 -3.6838 2.00000
129 -3.5612 2.00000
130 -3.5165 2.00000
131 -3.4494 2.00000
132 -3.3434 2.00000
133 -3.3021 2.00000
134 -3.2428 2.00000
135 -3.2103 2.00000
136 -3.1610 2.00000
137 -3.1308 2.00000
138 -3.1096 2.00000
139 -2.9721 2.00000
140 -2.9541 2.00000
141 -2.9426 2.00000
142 -2.8982 2.00000
143 -2.7764 2.00000
144 -2.7444 2.00000
145 -2.5726 2.00000
146 -2.4963 2.00000
147 -2.2773 2.00000
148 -2.2090 2.00000
149 -2.2049 2.00000
150 -2.0906 2.00000
151 -2.0889 2.00000
152 -2.0428 2.00000
153 -2.0294 2.00000
154 -1.9165 2.00000
155 -1.9130 2.00000
156 -1.9116 2.00000
157 -1.8030 2.00000
158 -1.7977 2.00000
159 -1.7462 2.00000
160 -1.7203 2.00000
161 -1.6423 2.00000
162 -1.5781 2.00000
163 -1.5433 2.00000
164 -0.7042 0.57844
165 0.4981 -0.00000
166 0.5074 -0.00000
167 0.9708 -0.00000
168 0.9729 -0.00000
169 1.6661 -0.00000
170 1.6937 -0.00000
171 1.7374 -0.00000
172 1.7409 -0.00000
173 1.7585 -0.00000
174 1.7763 -0.00000
175 1.9132 -0.00000
176 1.9232 -0.00000
177 2.1132 -0.00000
178 2.1256 -0.00000
179 2.3193 -0.00000
180 2.3244 -0.00000
181 2.3824 -0.00000
182 2.3967 -0.00000
183 2.4905 -0.00000
184 2.4993 -0.00000
185 2.5064 -0.00000
186 2.5203 -0.00000
187 2.5384 -0.00000
188 2.5475 -0.00000
189 2.7256 -0.00000
190 2.7308 -0.00000
191 2.7617 -0.00000
192 2.7742 -0.00000
193 2.9300 -0.00000
194 2.9599 -0.00000
195 3.4559 -0.00000
196 3.4657 -0.00000
197 3.5428 -0.00000
198 3.5525 -0.00000
199 3.6179 -0.00000
200 3.6234 -0.00000
201 3.6430 -0.00000
202 3.6478 -0.00000
203 3.7441 -0.00000
204 3.7577 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.1140 2.00000
2 -24.9033 2.00000
3 -24.4109 2.00000
4 -24.3403 2.00000
5 -22.9670 2.00000
6 -21.5757 2.00000
7 -21.5669 2.00000
8 -21.4468 2.00000
9 -21.0617 2.00000
10 -21.0611 2.00000
11 -21.0591 2.00000
12 -21.0558 2.00000
13 -20.8712 2.00000
14 -20.8460 2.00000
15 -20.7123 2.00000
16 -20.6995 2.00000
17 -20.6045 2.00000
18 -20.6008 2.00000
19 -20.6006 2.00000
20 -20.5821 2.00000
21 -20.4936 2.00000
22 -20.2959 2.00000
23 -16.0056 2.00000
24 -11.9806 2.00000
25 -11.9523 2.00000
26 -11.3431 2.00000
27 -11.3071 2.00000
28 -10.7053 2.00000
29 -10.6517 2.00000
30 -10.3323 2.00000
31 -10.2445 2.00000
32 -10.2073 2.00000
33 -10.2037 2.00000
34 -10.1355 2.00000
35 -10.0701 2.00000
36 -10.0349 2.00000
37 -10.0188 2.00000
38 -9.9955 2.00000
39 -9.9594 2.00000
40 -9.9365 2.00000
41 -9.9140 2.00000
42 -9.6118 2.00000
43 -9.5729 2.00000
44 -9.5241 2.00000
45 -9.5150 2.00000
46 -9.2192 2.00000
47 -9.2019 2.00000
48 -9.1590 2.00000
49 -9.0977 2.00000
50 -8.7202 2.00000
51 -8.6629 2.00000
52 -8.6474 2.00000
53 -8.6176 2.00000
54 -8.2141 2.00000
55 -8.1510 2.00000
56 -8.1432 2.00000
57 -8.1307 2.00000
58 -7.9201 2.00000
59 -7.7354 2.00000
60 -7.5971 2.00000
61 -7.5855 2.00000
62 -7.4272 2.00000
63 -7.3296 2.00000
64 -6.9627 2.00000
65 -6.9067 2.00000
66 -6.8584 2.00000
67 -6.8157 2.00000
68 -6.7920 2.00000
69 -6.7403 2.00000
70 -6.7282 2.00000
71 -6.7180 2.00000
72 -6.7072 2.00000
73 -6.6798 2.00000
74 -6.6287 2.00000
75 -6.6028 2.00000
76 -6.4838 2.00000
77 -6.4619 2.00000
78 -6.2843 2.00000
79 -6.2031 2.00000
80 -6.0826 2.00000
81 -6.0235 2.00000
82 -5.9020 2.00000
83 -5.7642 2.00000
84 -5.6382 2.00000
85 -5.5188 2.00000
86 -5.4802 2.00000
87 -5.4317 2.00000
88 -5.4129 2.00000
89 -5.3845 2.00000
90 -5.3241 2.00000
91 -5.3018 2.00000
92 -5.3001 2.00000
93 -5.2931 2.00000
94 -5.2835 2.00000
95 -5.2427 2.00000
96 -5.1837 2.00000
97 -5.0906 2.00000
98 -4.9992 2.00000
99 -4.9084 2.00000
100 -4.8154 2.00000
101 -4.7852 2.00000
102 -4.7682 2.00000
103 -4.6778 2.00000
104 -4.6718 2.00000
105 -4.6235 2.00000
106 -4.6085 2.00000
107 -4.4973 2.00000
108 -4.4804 2.00000
109 -4.4664 2.00000
110 -4.4485 2.00000
111 -4.4071 2.00000
112 -4.3470 2.00000
113 -4.3198 2.00000
114 -4.3008 2.00000
115 -4.2082 2.00000
116 -4.1790 2.00000
117 -4.1621 2.00000
118 -4.1464 2.00000
119 -4.0870 2.00000
120 -4.0410 2.00000
121 -3.8573 2.00000
122 -3.7958 2.00000
123 -3.5207 2.00000
124 -3.4939 2.00000
125 -3.4669 2.00000
126 -3.4459 2.00000
127 -3.4454 2.00000
128 -3.3320 2.00000
129 -3.3129 2.00000
130 -3.3030 2.00000
131 -3.2995 2.00000
132 -3.2798 2.00000
133 -3.2384 2.00000
134 -3.1674 2.00000
135 -3.0263 2.00000
136 -3.0109 2.00000
137 -2.8432 2.00000
138 -2.8168 2.00000
139 -2.6927 2.00000
140 -2.6376 2.00000
141 -2.5739 2.00000
142 -2.5692 2.00000
143 -2.5306 2.00000
144 -2.5056 2.00000
145 -2.2739 2.00000
146 -2.1539 2.00000
147 -2.1084 2.00000
148 -2.0700 2.00000
149 -2.0574 2.00000
150 -1.9580 2.00000
151 -1.9317 2.00000
152 -1.9132 2.00000
153 -1.8521 2.00000
154 -1.8484 2.00000
155 -1.6446 2.00000
156 -1.5328 2.00000
157 -1.5203 2.00000
158 -1.4661 2.00001
159 -1.4495 2.00001
160 -1.1298 2.02382
161 -1.1197 2.02741
162 -0.9479 2.04087
163 -0.8868 1.88607
164 -0.7041 0.57747
165 0.4790 -0.00000
166 0.5340 -0.00000
167 1.0817 -0.00000
168 1.0943 -0.00000
169 1.1077 -0.00000
170 1.1178 -0.00000
171 1.1872 -0.00000
172 1.1999 -0.00000
173 1.2135 -0.00000
174 1.2215 -0.00000
175 1.2421 -0.00000
176 1.2523 -0.00000
177 1.2930 -0.00000
178 1.3367 -0.00000
179 1.6319 -0.00000
180 1.6467 -0.00000
181 1.7766 -0.00000
182 1.8295 -0.00000
183 1.8772 -0.00000
184 1.9355 -0.00000
185 1.9696 -0.00000
186 1.9980 -0.00000
187 2.1047 -0.00000
188 2.1215 -0.00000
189 2.2204 -0.00000
190 2.2380 -0.00000
191 2.4839 -0.00000
192 2.5917 -0.00000
193 2.6001 -0.00000
194 2.6094 -0.00000
195 2.6450 -0.00000
196 2.6784 -0.00000
197 2.7340 -0.00000
198 2.7770 -0.00000
199 3.0103 -0.00000
200 3.0925 -0.00000
201 3.2024 -0.00000
202 3.2707 -0.00000
203 3.2809 -0.00000
204 3.2953 -0.00000
k-point 4 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.1137 2.00000
2 -24.9042 2.00000
3 -24.4108 2.00000
4 -24.3400 2.00000
5 -22.9672 2.00000
6 -21.4226 2.00000
7 -21.4203 2.00000
8 -21.4176 2.00000
9 -21.4147 2.00000
10 -21.2867 2.00000
11 -21.2603 2.00000
12 -20.7295 2.00000
13 -20.7279 2.00000
14 -20.7162 2.00000
15 -20.7126 2.00000
16 -20.7006 2.00000
17 -20.6987 2.00000
18 -20.6438 2.00000
19 -20.5764 2.00000
20 -20.4952 2.00000
21 -20.4674 2.00000
22 -20.4400 2.00000
23 -16.0051 2.00000
24 -11.4738 2.00000
25 -11.4644 2.00000
26 -11.4517 2.00000
27 -11.4334 2.00000
28 -10.9233 2.00000
29 -10.9155 2.00000
30 -10.8810 2.00000
31 -10.8605 2.00000
32 -10.4365 2.00000
33 -10.3600 2.00000
34 -10.2931 2.00000
35 -10.2886 2.00000
36 -9.9808 2.00000
37 -9.7666 2.00000
38 -9.7384 2.00000
39 -9.7231 2.00000
40 -9.7146 2.00000
41 -9.7141 2.00000
42 -9.6792 2.00000
43 -9.6692 2.00000
44 -9.3910 2.00000
45 -9.3702 2.00000
46 -9.3101 2.00000
47 -9.2953 2.00000
48 -9.2689 2.00000
49 -9.2321 2.00000
50 -9.1266 2.00000
51 -9.0841 2.00000
52 -8.5289 2.00000
53 -8.1467 2.00000
54 -8.1031 2.00000
55 -8.0969 2.00000
56 -8.0914 2.00000
57 -8.0753 2.00000
58 -8.0250 2.00000
59 -7.7924 2.00000
60 -7.6343 2.00000
61 -7.4298 2.00000
62 -7.0072 2.00000
63 -6.9589 2.00000
64 -6.8985 2.00000
65 -6.8654 2.00000
66 -6.8624 2.00000
67 -6.7937 2.00000
68 -6.7556 2.00000
69 -6.7296 2.00000
70 -6.7119 2.00000
71 -6.6581 2.00000
72 -6.6019 2.00000
73 -6.5863 2.00000
74 -6.3964 2.00000
75 -6.3433 2.00000
76 -6.3301 2.00000
77 -6.2414 2.00000
78 -5.9734 2.00000
79 -5.8930 2.00000
80 -5.8444 2.00000
81 -5.7303 2.00000
82 -5.6127 2.00000
83 -5.5846 2.00000
84 -5.5395 2.00000
85 -5.4847 2.00000
86 -5.4662 2.00000
87 -5.4094 2.00000
88 -5.3918 2.00000
89 -5.3808 2.00000
90 -5.3227 2.00000
91 -5.2370 2.00000
92 -5.1787 2.00000
93 -5.1181 2.00000
94 -5.0652 2.00000
95 -5.0531 2.00000
96 -5.0484 2.00000
97 -5.0056 2.00000
98 -4.9835 2.00000
99 -4.9724 2.00000
100 -4.9487 2.00000
101 -4.8895 2.00000
102 -4.8248 2.00000
103 -4.7372 2.00000
104 -4.7061 2.00000
105 -4.6778 2.00000
106 -4.5793 2.00000
107 -4.5427 2.00000
108 -4.4903 2.00000
109 -4.4516 2.00000
110 -4.2854 2.00000
111 -4.2159 2.00000
112 -4.2148 2.00000
113 -4.2106 2.00000
114 -4.2022 2.00000
115 -4.1230 2.00000
116 -4.0561 2.00000
117 -4.0234 2.00000
118 -3.9875 2.00000
119 -3.9452 2.00000
120 -3.9369 2.00000
121 -3.9137 2.00000
122 -3.8883 2.00000
123 -3.8776 2.00000
124 -3.8564 2.00000
125 -3.8211 2.00000
126 -3.8160 2.00000
127 -3.7370 2.00000
128 -3.7241 2.00000
129 -3.6703 2.00000
130 -3.6334 2.00000
131 -3.5152 2.00000
132 -3.5056 2.00000
133 -3.4579 2.00000
134 -3.4336 2.00000
135 -3.3890 2.00000
136 -3.2462 2.00000
137 -3.1729 2.00000
138 -3.1359 2.00000
139 -3.1055 2.00000
140 -3.0802 2.00000
141 -2.8206 2.00000
142 -2.8116 2.00000
143 -2.7550 2.00000
144 -2.7464 2.00000
145 -2.4143 2.00000
146 -2.3743 2.00000
147 -2.3622 2.00000
148 -2.3135 2.00000
149 -2.2943 2.00000
150 -2.2919 2.00000
151 -2.2790 2.00000
152 -2.2509 2.00000
153 -2.2209 2.00000
154 -1.9122 2.00000
155 -1.8255 2.00000
156 -1.7810 2.00000
157 -1.7182 2.00000
158 -1.7026 2.00000
159 -1.6609 2.00000
160 -1.6207 2.00000
161 -1.5837 2.00000
162 -1.5700 2.00000
163 -1.5471 2.00000
164 -0.7044 0.57973
165 1.2674 -0.00000
166 1.2704 -0.00000
167 1.2820 -0.00000
168 1.2847 -0.00000
169 1.3643 -0.00000
170 1.3757 -0.00000
171 1.3957 -0.00000
172 1.3995 -0.00000
173 1.4523 -0.00000
174 1.4666 -0.00000
175 1.5107 -0.00000
176 1.5118 -0.00000
177 1.8864 -0.00000
178 1.9012 -0.00000
179 1.9115 -0.00000
180 1.9181 -0.00000
181 2.2592 -0.00000
182 2.2629 -0.00000
183 2.2774 -0.00000
184 2.2870 -0.00000
185 2.7901 -0.00000
186 2.7978 -0.00000
187 2.8270 -0.00000
188 2.8426 -0.00000
189 2.8971 -0.00000
190 2.9093 -0.00000
191 2.9703 -0.00000
192 3.0189 -0.00000
193 3.2592 -0.00000
194 3.2689 -0.00000
195 3.2699 -0.00000
196 3.2786 -0.00000
197 3.4352 -0.00000
198 3.4664 -0.00000
199 3.4696 -0.00000
200 3.5004 -0.00000
201 3.8786 -0.00000
202 3.8926 -0.00000
203 3.9174 -0.00000
204 3.9261 -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
19.179 26.762 0.001 0.001 0.000 0.003 0.002 0.000
26.762 37.349 0.002 0.002 0.000 0.004 0.003 0.000
0.001 0.002 4.293 -0.000 -0.000 8.006 -0.001 -0.000
0.001 0.002 -0.000 4.293 -0.000 -0.001 8.006 -0.000
0.000 0.000 -0.000 -0.000 4.293 -0.000 -0.000 8.006
0.003 0.004 8.006 -0.001 -0.000 14.939 -0.001 -0.000
0.002 0.003 -0.001 8.006 -0.000 -0.001 14.939 -0.000
0.000 0.000 -0.000 -0.000 8.006 -0.000 -0.000 14.939
total augmentation occupancy for first ion, spin component: 1
5.521 -2.058 -0.007 0.023 -0.002 0.005 -0.006 0.001
-2.058 0.881 -0.013 -0.029 0.001 0.001 0.006 -0.001
-0.007 -0.013 2.978 0.006 0.008 -0.665 0.002 -0.003
0.023 -0.029 0.006 2.890 0.005 0.003 -0.647 -0.002
-0.002 0.001 0.008 0.005 2.860 -0.003 -0.002 -0.634
0.005 0.001 -0.665 0.003 -0.003 0.157 -0.001 0.001
-0.006 0.006 0.002 -0.647 -0.002 -0.001 0.153 0.000
0.001 -0.001 -0.003 -0.002 -0.634 0.001 0.000 0.149
------------------------ 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 28393.46703-33863.28657 27920.19909 139.77597 -134.52080 -96.11625
Hartree 32832.67373-27580.38956 31906.66887 118.95261 -136.31795 -67.27273
E(xc) -1327.73936 -1329.17658 -1327.21267 0.15109 -0.03650 -0.14953
Local -65479.23760 57167.80878-64051.97252 -274.00889 278.24498 146.08947
n-local 894.75384 908.35596 910.76368 -3.17222 2.83838 1.41523
augment -24.78324 -18.37200 -26.59945 1.70606 -1.58102 4.12658
Kinetic 4561.78345 4552.48315 4503.43157 16.63863 -9.92472 10.80393
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.5255000 -18.0201789 -20.1647859 0.0432609 -1.2976318 -1.1032883
in kB -3.4473322 -13.7270010 -15.3606707 0.0329543 -0.9884804 -0.8404378
external PRESSURE = -10.8450013 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
-----------------------------------------------------------------------------------------------
-.245E+00 0.141E+03 0.269E+01 0.225E+00 -.142E+03 -.314E+01 0.181E-01 0.565E+00 0.444E+00 0.282E-05 0.107E-03 -.858E-04
0.103E+00 0.824E+02 -.203E+01 -.104E+00 -.826E+02 0.172E+01 -.120E-01 0.243E+00 0.303E+00 0.118E-05 0.649E-04 -.888E-04
-.145E+00 0.141E+03 -.238E+01 0.120E+00 -.142E+03 0.285E+01 0.232E-01 0.526E+00 -.465E+00 -.102E-05 0.129E-03 -.948E-05
0.401E+00 0.878E+02 -.809E+00 -.430E+00 -.873E+02 0.751E+00 0.155E-01 -.475E+00 0.594E-01 -.264E-05 0.823E-04 -.118E-04
0.376E+01 -.335E+02 0.557E+02 -.287E+01 0.341E+02 -.573E+02 -.912E+00 -.670E+00 0.154E+01 0.562E-05 -.248E-03 0.964E-04
0.105E+02 -.404E+02 -.329E+02 -.107E+02 0.394E+02 0.346E+02 0.205E+00 0.101E+01 -.172E+01 0.290E-05 -.290E-03 -.449E-04
-.846E+00 0.277E+02 0.422E+00 0.858E+00 -.270E+02 -.117E+01 -.217E-01 -.743E+00 0.756E+00 -.210E-05 -.164E-03 -.576E-04
-.289E+01 0.209E+03 0.517E+02 0.289E+01 -.208E+03 -.532E+02 -.479E-02 -.108E+01 0.151E+01 -.763E-05 -.440E-04 0.123E-03
0.199E+01 0.281E+02 -.128E+01 -.187E+01 -.274E+02 0.194E+01 -.123E+00 -.692E+00 -.664E+00 0.671E-05 -.206E-03 -.117E-03
-.288E+01 0.211E+03 -.502E+02 0.289E+01 -.209E+03 0.516E+02 -.173E-02 -.133E+01 -.149E+01 -.830E-05 -.133E-03 -.290E-03
-.169E+02 -.340E+03 0.159E+02 0.200E+02 0.340E+03 -.138E+02 -.329E+01 -.667E+00 -.206E+01 0.167E-03 0.613E-03 0.845E-04
-.380E+00 0.140E+03 0.301E+01 0.361E+00 -.141E+03 -.334E+01 0.238E-01 0.212E+00 0.322E+00 0.154E-06 0.136E-03 -.255E-04
-.301E+00 0.875E+02 0.788E+00 0.324E+00 -.870E+02 -.724E+00 -.184E-01 -.502E+00 -.584E-01 0.284E-05 0.115E-03 -.237E-04
-.200E+00 0.139E+03 -.372E+01 0.179E+00 -.140E+03 0.395E+01 0.188E-01 0.329E+00 -.227E+00 -.655E-05 0.109E-03 0.118E-03
0.293E+00 0.813E+02 0.256E+01 -.311E+00 -.816E+02 -.217E+01 0.185E-01 0.238E+00 -.381E+00 -.479E-05 0.966E-04 0.133E-03
-.505E+01 -.410E+02 0.350E+02 0.490E+01 0.400E+02 -.367E+02 0.175E+00 0.960E+00 0.173E+01 -.217E-04 -.557E-03 -.212E-03
0.138E+02 -.251E+02 -.429E+02 -.138E+02 0.261E+02 0.451E+02 0.441E-01 -.108E+01 -.212E+01 -.164E-03 -.892E-03 0.264E-03
-.115E-02 0.251E+02 0.169E+01 0.159E+00 -.243E+02 -.211E+01 -.165E+00 -.819E+00 0.411E+00 0.556E-05 -.130E-03 0.498E-04
-.290E+01 0.211E+03 0.505E+02 0.290E+01 -.210E+03 -.520E+02 -.250E-02 -.134E+01 0.151E+01 -.686E-05 -.327E-03 0.189E-03
0.215E+01 0.227E+02 -.211E+01 -.225E+01 -.220E+02 0.248E+01 0.880E-01 -.724E+00 -.353E+00 -.204E-04 -.103E-03 0.120E-03
-.278E+01 0.209E+03 -.520E+02 0.280E+01 -.208E+03 0.536E+02 -.184E-01 -.109E+01 -.160E+01 -.101E-04 -.297E-03 -.698E-04
-.137E+00 0.141E+03 0.261E+01 0.127E+00 -.142E+03 -.309E+01 0.130E-01 0.517E+00 0.476E+00 -.385E-05 0.101E-03 -.817E-04
-.650E-01 0.832E+02 -.185E+01 0.530E-01 -.834E+02 0.156E+01 0.260E-01 0.197E+00 0.262E+00 -.315E-05 0.670E-04 -.919E-04
-.357E+00 0.141E+03 -.245E+01 0.320E+00 -.142E+03 0.292E+01 0.404E-01 0.555E+00 -.460E+00 0.104E-05 0.126E-03 -.994E-05
-.224E+00 0.875E+02 -.734E+00 0.281E+00 -.870E+02 0.675E+00 -.421E-01 -.458E+00 0.544E-01 0.497E-05 0.847E-04 -.106E-04
-.358E+01 -.686E+01 0.556E+02 0.373E+01 0.638E+01 -.579E+02 -.146E+00 0.521E+00 0.236E+01 -.466E-05 -.279E-03 0.433E-04
-.720E+01 -.447E+02 -.382E+02 0.706E+01 0.437E+02 0.398E+02 0.112E+00 0.976E+00 -.164E+01 0.365E-05 -.260E-03 -.552E-04
0.586E+00 0.312E+02 -.322E+00 -.644E+00 -.302E+02 -.614E+00 0.740E-01 -.101E+01 0.948E+00 -.388E-06 -.163E-03 -.528E-04
-.275E+01 0.209E+03 0.515E+02 0.276E+01 -.208E+03 -.530E+02 -.217E-02 -.108E+01 0.156E+01 -.154E-04 -.149E-03 0.194E-03
-.129E+01 0.279E+02 -.248E+01 0.133E+01 -.273E+02 0.317E+01 -.361E-01 -.662E+00 -.675E+00 -.586E-05 -.205E-03 -.120E-03
-.285E+01 0.210E+03 -.503E+02 0.285E+01 -.209E+03 0.517E+02 0.370E-02 -.132E+01 -.148E+01 -.126E-04 -.155E-03 -.302E-03
-.184E+00 0.141E+03 0.328E+01 0.153E+00 -.141E+03 -.355E+01 0.268E-01 0.228E+00 0.271E+00 -.542E-06 0.130E-03 -.218E-04
0.376E+00 0.880E+02 0.104E+01 -.364E+00 -.876E+02 -.930E+00 -.140E-01 -.452E+00 -.113E+00 -.242E-05 0.120E-03 -.211E-04
-.273E+00 0.140E+03 -.335E+01 0.258E+00 -.140E+03 0.363E+01 0.193E-01 0.305E+00 -.284E+00 0.435E-05 0.110E-03 0.116E-03
-.393E+00 0.829E+02 0.210E+01 0.398E+00 -.832E+02 -.178E+01 0.200E-02 0.235E+00 -.307E+00 0.345E-05 0.998E-04 0.129E-03
0.118E+02 -.340E+02 0.327E+02 -.120E+02 0.329E+02 -.344E+02 0.186E+00 0.110E+01 0.171E+01 -.162E-04 -.797E-03 -.276E-03
-.612E+01 -.307E+00 -.472E+02 0.612E+01 0.159E+00 0.497E+02 0.222E-01 0.229E+00 -.263E+01 0.663E-04 -.812E-03 0.322E-03
0.937E+00 0.294E+02 0.105E+01 -.941E+00 -.287E+02 -.141E+01 0.117E-01 -.691E+00 0.361E+00 -.773E-05 -.149E-03 0.373E-04
-.285E+01 0.212E+03 0.505E+02 0.285E+01 -.210E+03 -.520E+02 0.254E-02 -.136E+01 0.150E+01 -.130E-04 -.378E-03 0.219E-03
-.232E+01 0.279E+02 0.494E+00 0.226E+01 -.273E+02 -.131E+00 0.824E-01 -.612E+00 -.348E+00 0.190E-04 -.120E-03 0.126E-03
-.282E+01 0.210E+03 -.521E+02 0.282E+01 -.209E+03 0.536E+02 -.929E-03 -.112E+01 -.154E+01 -.228E-04 -.345E-03 -.103E-03
0.124E+02 -.347E+03 -.248E+02 -.159E+02 0.348E+03 0.232E+02 0.363E+01 -.558E+00 0.175E+01 -.331E-05 0.106E-02 -.371E-03
-.227E+02 -.190E+03 0.198E+02 0.259E+02 0.184E+03 -.171E+01 -.314E+01 0.619E+01 -.182E+02 0.853E-05 0.114E-03 -.192E-04
-.795E+00 -.448E+03 -.547E+01 0.229E+02 0.470E+03 0.120E+02 -.221E+02 -.216E+02 -.647E+01 0.457E-04 -.501E-03 0.104E-03
0.260E+02 0.620E+03 0.501E+02 -.496E+02 -.641E+03 -.565E+02 0.236E+02 0.209E+02 0.632E+01 -.164E-03 -.939E-05 0.258E-03
0.262E+02 0.622E+03 -.500E+02 -.500E+02 -.643E+03 0.565E+02 0.239E+02 0.209E+02 -.655E+01 -.124E-03 -.300E-03 -.491E-03
-.252E+01 -.431E+03 0.833E+01 0.255E+02 0.451E+03 -.148E+02 -.230E+02 -.206E+02 0.650E+01 -.160E-03 -.855E-03 -.160E-03
-.189E+02 -.356E+03 -.817E+02 0.531E+02 0.363E+03 0.745E+02 -.346E+02 -.670E+01 0.705E+01 -.710E-03 -.269E-03 -.236E-04
0.263E+02 0.622E+03 0.505E+02 -.501E+02 -.643E+03 -.570E+02 0.238E+02 0.209E+02 0.645E+01 -.157E-03 -.707E-03 -.143E-03
0.259E+02 0.618E+03 -.505E+02 -.496E+02 -.638E+03 0.565E+02 0.237E+02 0.206E+02 -.600E+01 -.140E-03 -.303E-03 0.358E-03
0.428E+02 -.311E+03 0.440E+02 -.689E+02 0.311E+03 -.211E+02 0.262E+02 0.553E+00 -.229E+02 0.820E-04 0.113E-03 0.188E-03
-.465E+02 -.444E+03 -.249E+02 0.686E+02 0.466E+03 0.310E+02 -.221E+02 -.214E+02 -.604E+01 -.561E-05 -.345E-03 0.996E-04
0.258E+02 0.620E+03 0.502E+02 -.495E+02 -.641E+03 -.564E+02 0.236E+02 0.209E+02 0.626E+01 -.119E-03 0.749E-04 0.250E-03
0.262E+02 0.622E+03 -.499E+02 -.500E+02 -.643E+03 0.564E+02 0.238E+02 0.210E+02 -.651E+01 -.151E-03 -.339E-03 -.477E-03
-.455E+02 -.450E+03 0.602E+01 0.679E+02 0.471E+03 -.123E+02 -.224E+02 -.208E+02 0.631E+01 -.196E-03 -.758E-03 -.269E-03
-.625E+01 -.202E+03 -.102E+02 0.537E+01 0.197E+03 -.731E+01 0.850E+00 0.490E+01 0.175E+02 0.178E-03 0.126E-03 0.317E-03
0.261E+02 0.622E+03 0.507E+02 -.499E+02 -.643E+03 -.571E+02 0.238E+02 0.209E+02 0.645E+01 -.159E-03 -.654E-03 -.140E-03
0.260E+02 0.619E+03 -.506E+02 -.497E+02 -.639E+03 0.567E+02 0.236E+02 0.207E+02 -.605E+01 -.197E-03 -.368E-03 0.379E-03
0.398E+02 -.847E+02 0.311E+02 -.448E+02 0.856E+02 -.356E+02 0.508E+01 -.846E+00 0.449E+01 0.583E-04 -.847E-04 0.621E-04
-.412E+02 0.109E+03 -.309E+02 0.465E+02 -.109E+03 0.355E+02 -.528E+01 0.817E+00 -.467E+01 -.606E-04 0.154E-04 0.181E-04
-.417E+02 0.109E+03 0.312E+02 0.470E+02 -.110E+03 -.359E+02 -.530E+01 0.860E+00 0.471E+01 -.706E-04 -.580E-04 -.234E-04
0.422E+02 -.861E+02 -.290E+02 -.474E+02 0.872E+02 0.334E+02 0.516E+01 -.111E+01 -.443E+01 -.298E-03 -.491E-04 0.244E-03
0.509E+02 -.114E+03 -.672E+01 -.567E+02 0.119E+03 0.509E+01 0.603E+01 -.501E+01 0.169E+01 -.464E-03 0.340E-03 -.136E-03
-.416E+02 0.109E+03 -.310E+02 0.469E+02 -.110E+03 0.357E+02 -.529E+01 0.854E+00 -.470E+01 -.799E-04 -.754E-04 -.113E-03
-.412E+02 0.109E+03 0.305E+02 0.465E+02 -.109E+03 -.351E+02 -.527E+01 0.853E+00 0.465E+01 -.906E-04 -.193E-05 0.133E-03
-.309E+02 -.118E+03 0.260E+02 0.360E+02 0.124E+03 -.265E+02 -.518E+01 -.595E+01 0.483E+00 0.162E-04 0.894E-04 0.313E-04
0.378E+02 -.821E+02 0.290E+02 -.429E+02 0.830E+02 -.334E+02 0.515E+01 -.894E+00 0.439E+01 0.125E-03 -.478E-04 0.123E-03
-.413E+02 0.109E+03 -.309E+02 0.465E+02 -.110E+03 0.356E+02 -.528E+01 0.841E+00 -.468E+01 -.127E-03 0.135E-04 -.300E-04
-.416E+02 0.109E+03 0.312E+02 0.469E+02 -.110E+03 -.359E+02 -.530E+01 0.852E+00 0.471E+01 -.100E-03 -.589E-04 0.184E-06
0.350E+02 -.852E+02 -.332E+02 -.401E+02 0.862E+02 0.376E+02 0.507E+01 -.988E+00 -.443E+01 -.163E-03 -.629E-04 0.109E-03
-.416E+02 0.109E+03 -.311E+02 0.469E+02 -.110E+03 0.358E+02 -.530E+01 0.848E+00 -.471E+01 -.110E-03 -.782E-04 -.136E-03
-.412E+02 0.109E+03 0.305E+02 0.464E+02 -.109E+03 -.352E+02 -.527E+01 0.831E+00 0.466E+01 -.159E-03 -.339E-05 0.190E-03
0.212E+02 -.130E+03 -.250E+02 -.215E+02 0.135E+03 0.253E+02 0.478E+00 -.541E+01 -.435E+00 0.743E-04 0.589E-03 -.440E-04
0.273E+02 -.476E+03 -.387E+02 -.285E+02 0.476E+03 0.397E+02 0.101E+01 -.312E+00 -.860E+00 0.219E-03 0.133E-02 -.216E-04
-.210E+03 -.756E+03 -.564E+02 0.251E+03 0.770E+03 0.485E+02 -.411E+02 -.143E+02 0.782E+01 -.601E-03 0.105E-02 -.320E-03
-.234E+02 -.754E+03 0.341E+03 0.308E+02 0.773E+03 -.384E+03 -.718E+01 -.194E+02 0.434E+02 0.148E-03 0.954E-03 0.853E-03
0.426E+02 -.786E+03 -.329E+03 -.511E+02 0.803E+03 0.372E+03 0.849E+01 -.165E+02 -.434E+02 0.259E-03 0.901E-03 -.144E-02
0.198E+03 -.742E+03 0.478E+02 -.237E+03 0.754E+03 -.418E+02 0.391E+02 -.119E+02 -.606E+01 0.205E-03 0.929E-03 0.213E-03
0.116E+03 -.839E+03 -.169E+03 -.119E+03 0.853E+03 0.174E+03 0.395E+01 -.134E+02 -.589E+01 0.118E-02 0.762E-03 -.848E-03
-.180E+03 -.731E+03 0.261E+03 0.186E+03 0.730E+03 -.269E+03 -.627E+01 0.906E+00 0.873E+01 -.171E-02 0.192E-02 0.307E-02
-----------------------------------------------------------------------------------------------
-.673E+02 0.127E+02 0.111E+02 0.000E+00 -.136E-11 0.000E+00 0.673E+02 -.127E+02 -.111E+02 -.379E-02 -.461E-03 0.197E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50167 7.77871 0.68333 -0.001787 0.020385 -0.003428
6.50557 9.75652 4.82111 -0.013261 -0.007228 -0.001214
0.75418 7.77647 2.09197 -0.001892 0.007276 0.008474
0.75636 9.70722 3.44619 -0.013122 0.003932 0.001315
6.55914 13.70251 4.73239 -0.013978 -0.052166 -0.016993
0.79239 13.61404 3.33376 0.019327 0.005509 0.006950
6.51734 11.62292 0.69963 -0.010692 -0.024536 0.007547
6.47648 5.80844 4.79154 -0.000321 0.000682 0.002396
0.76350 11.61321 2.09355 0.000576 -0.024914 -0.000742
0.72822 5.78916 3.40291 0.000317 0.004976 0.000366
2.55063 16.64081 5.73120 -0.136687 0.090888 -0.002229
6.50494 7.79274 6.11899 0.004163 0.006894 -0.003521
6.50830 9.72056 10.17695 0.004447 -0.005344 0.005126
0.75871 7.80796 7.51915 -0.002064 0.000082 -0.000285
0.76232 9.79114 8.80262 0.000227 -0.028376 0.006302
6.51806 13.61982 10.28085 0.018450 -0.005282 0.038749
0.78097 13.71975 8.93194 -0.013409 -0.109754 0.056021
6.51488 11.75174 6.09995 -0.007402 -0.003358 -0.015235
6.47606 5.78719 10.21536 0.003234 0.008853 0.001409
0.75997 11.78834 7.51469 -0.011194 -0.016434 0.015035
0.72971 5.81024 8.83074 0.001570 0.008134 -0.004724
2.66928 7.77675 0.68327 0.002171 0.003237 -0.002088
2.67223 9.76282 4.82010 0.013752 -0.037341 -0.031802
4.58494 7.77759 2.09153 0.002833 0.024759 0.013858
4.58985 9.71104 3.44513 0.015201 0.008893 -0.003342
2.71420 13.67364 4.70211 0.009978 0.040522 0.054760
4.64761 13.63421 3.34474 -0.027959 0.018567 0.014534
2.68455 11.60412 0.72357 0.015560 -0.014931 0.012232
2.64448 5.80573 4.79026 0.003872 0.003716 -0.002043
4.60924 11.62501 2.09822 0.002683 -0.008789 0.020918
4.56040 5.79106 3.40342 0.001678 0.007866 -0.003108
2.67187 7.79478 6.11419 -0.004646 -0.007781 0.006937
2.67679 9.71769 10.18106 -0.002032 -0.007370 0.001678
4.58683 7.79873 7.51583 0.004237 -0.005647 -0.005060
4.59099 9.77224 8.80300 0.006606 -0.012127 0.010117
2.67917 13.58894 10.31518 0.012945 0.012483 0.022451
4.57961 13.65803 8.93666 0.029187 0.080350 -0.055126
2.67346 11.75099 6.10321 0.008238 -0.002223 -0.004585
2.64487 5.78623 10.21617 -0.001693 0.001729 0.003185
4.59294 11.75580 7.50356 0.020138 -0.015803 0.015643
4.56016 5.80676 8.82978 -0.000988 -0.001876 0.000723
4.57095 16.68593 8.05293 0.054868 0.020353 0.121274
2.71243 15.01291 5.66526 0.089645 -0.021397 -0.091749
0.85221 14.93670 2.29556 -0.008390 -0.014224 0.012475
2.56081 4.50625 5.86394 -0.000928 0.006484 0.005713
0.64251 4.47960 2.34118 0.004134 0.002988 -0.000188
2.78043 14.91108 0.51071 0.008648 -0.009946 0.009384
0.98068 15.16654 8.16666 -0.337651 0.255592 -0.094376
2.55940 4.48039 0.44469 0.001918 -0.004096 0.002436
0.64526 4.52188 7.74378 0.000954 0.003462 -0.001471
6.54085 15.03193 5.71051 0.089994 0.165609 0.007412
4.70756 14.94620 2.29537 0.004074 -0.022186 0.022605
6.39086 4.51039 5.86670 0.002723 -0.003289 0.002441
4.47639 4.48273 2.34047 0.002006 -0.001723 0.000630
6.60296 14.93830 0.48613 0.008785 0.002219 -0.020097
4.55559 15.04896 8.05910 -0.035913 -0.004362 -0.003115
6.39142 4.48121 0.44383 0.002737 0.002509 -0.000506
4.47608 4.51599 7.74615 0.000690 -0.004467 -0.002382
0.08804 15.02607 1.63980 -0.012004 0.018753 -0.002826
7.15120 4.42660 6.51884 0.002571 -0.001071 0.001312
1.40076 4.39055 1.68888 0.001324 0.000369 0.002178
2.01123 15.03788 1.15144 -0.006933 -0.000375 0.005675
0.21903 15.75714 7.97014 0.188877 -0.147596 0.059456
7.14960 4.39300 1.09654 -0.000396 -0.000485 -0.001066
1.40647 4.43271 7.09316 0.001585 0.002672 0.002926
7.20436 15.75635 5.62572 -0.133075 -0.115634 -0.001252
3.93200 15.04194 1.65310 0.002164 0.009432 0.004411
3.32051 4.41933 6.51615 0.002847 0.005862 -0.000127
5.23438 4.39478 1.68764 0.000100 -0.001935 0.001366
5.83658 15.04867 1.13707 -0.003175 0.004437 -0.000625
3.31757 4.39294 1.09735 0.001437 -0.000845 -0.000768
5.23675 4.43006 7.09447 0.003491 -0.000187 0.000460
3.36288 18.39411 7.05440 0.126565 -0.454204 -0.197544
3.45403 17.31955 6.97002 -0.114822 -0.131083 0.161133
6.11170 17.09537 7.79370 -0.101612 -0.058364 -0.017010
2.78503 17.22396 4.26280 0.169870 -0.079786 0.059601
4.29500 17.21442 9.54070 0.019267 -0.049003 -0.086234
0.96138 16.91675 5.92757 -0.070772 -0.004942 -0.007767
3.47258 19.87572 6.95019 0.235292 0.232448 -0.344480
4.44976 19.40999 5.56228 -0.139158 0.429561 0.219491
-----------------------------------------------------------------------------------
total drift: 0.021049 0.005295 -0.022802
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.2074251230 eV
energy without entropy= -444.1749670419 energy(sigma->0) = -444.19660576
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.056 1.705
2 0.724 0.925 0.061 1.709
3 0.724 0.925 0.057 1.706
4 0.723 0.931 0.062 1.717
5 0.705 0.925 0.166 1.796
6 0.710 0.927 0.152 1.789
7 0.726 0.938 0.059 1.722
8 0.706 0.915 0.148 1.769
9 0.726 0.940 0.059 1.725
10 0.706 0.916 0.148 1.771
11 0.628 0.950 0.478 2.056
12 0.725 0.926 0.057 1.708
13 0.723 0.929 0.062 1.715
14 0.725 0.923 0.057 1.705
15 0.724 0.921 0.060 1.704
16 0.710 0.926 0.151 1.788
17 0.706 0.926 0.167 1.799
18 0.726 0.919 0.055 1.701
19 0.706 0.917 0.149 1.772
20 0.727 0.916 0.055 1.697
21 0.706 0.915 0.148 1.769
22 0.724 0.925 0.057 1.706
23 0.723 0.925 0.061 1.709
24 0.724 0.924 0.057 1.705
25 0.723 0.929 0.062 1.714
26 0.704 0.917 0.167 1.788
27 0.710 0.922 0.151 1.783
28 0.726 0.943 0.060 1.728
29 0.706 0.915 0.148 1.769
30 0.726 0.936 0.059 1.720
31 0.706 0.917 0.148 1.771
32 0.725 0.925 0.057 1.707
33 0.723 0.930 0.062 1.715
34 0.725 0.925 0.057 1.708
35 0.723 0.924 0.060 1.708
36 0.710 0.932 0.153 1.796
37 0.704 0.920 0.170 1.794
38 0.725 0.921 0.056 1.702
39 0.706 0.917 0.149 1.772
40 0.725 0.919 0.056 1.700
41 0.706 0.915 0.148 1.770
42 0.628 0.951 0.480 2.059
43 1.237 2.972 0.005 4.213
44 1.247 2.935 0.009 4.191
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.188
47 1.247 2.936 0.009 4.193
48 1.246 2.938 0.010 4.195
49 1.247 2.932 0.009 4.188
50 1.247 2.932 0.009 4.188
51 1.244 2.942 0.010 4.196
52 1.247 2.935 0.009 4.191
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.247 2.935 0.009 4.191
56 1.235 2.975 0.005 4.216
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 0.137 0.006 0.000 0.143
63 0.146 0.006 0.000 0.152
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.144 0.006 0.000 0.150
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 0.136 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 0.133 0.004 0.000 0.137
74 0.962 2.256 0.007 3.226
75 1.472 3.751 0.005 5.229
76 1.474 3.749 0.006 5.229
77 1.474 3.750 0.006 5.229
78 1.471 3.757 0.005 5.233
79 1.499 3.573 0.003 5.075
80 1.503 3.547 0.002 5.051
--------------------------------------------------
tot 61.82 110.36 5.00 177.18
total amount of memory used by VASP MPI-rank0 810225. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9210. 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): 789.795
User time (sec): 787.823
System time (sec): 1.972
Elapsed time (sec): 789.865
Maximum memory used (kb): 1606288.
Average memory used (kb): N/A
Minor page faults: 187127
Major page faults: 0
Voluntary context switches: 8351