./iterations/neb0_image03_iter69_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 23:37:44
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 2.33 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 0.537 0.307- 44 1.68 9 2.36 5 2.36 26 2.36
7 0.851 0.459 0.065- 13 2.34 16 2.36 9 2.36 30 2.36
8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.458 0.193- 4 2.33 6 2.36 28 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.331 0.657 0.528- 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 0.850 0.384 0.939- 7 2.34 15 2.36 35 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 2.37
16 0.851 0.538 0.949- 55 1.68 17 2.35 7 2.36 37 2.36
17 0.102 0.541 0.825- 48 1.65 16 2.35 36 2.36 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- 15 2.37 18 2.38 38 2.38 17 2.40
21 0.095 0.230 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 0.444- 32 2.35 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 0.384 0.318- 30 2.34 2 2.36 23 2.36 24 2.36
26 0.354 0.540 0.435- 43 1.64 6 2.36 27 2.37 38 2.38
27 0.606 0.538 0.309- 52 1.68 5 2.36 30 2.37 26 2.37
28 0.351 0.458 0.067- 33 2.34 36 2.35 9 2.36 30 2.36
29 0.345 0.229 0.442- 45 1.69 31 2.36 10 2.37 32 2.39
30 0.602 0.459 0.193- 25 2.34 7 2.36 28 2.36 27 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.37 24 2.38
32 0.349 0.308 0.564- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.349 0.384 0.939- 28 2.34 22 2.36 15 2.36 35 2.36
34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.813- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.351 0.537 0.953- 47 1.68 28 2.35 37 2.35 17 2.36
37 0.599 0.540 0.824- 56 1.64 36 2.35 16 2.36 40 2.39
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 0.693- 35 2.37 38 2.38 18 2.38 37 2.39
41 0.595 0.229 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.597 0.659 0.743- 77 1.60 75 1.61 56 1.63 74 1.68
43 0.354 0.593 0.522- 11 1.64 26 1.64
44 0.111 0.590 0.212- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.363 0.589 0.048- 62 1.01 36 1.68
48 0.124 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 0.593 0.528- 66 0.98 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 0.593 0.594 0.743- 42 1.63 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 0.107- 47 1.01
63 0.026 0.622 0.737- 48 0.98
64 0.933 0.173 0.101- 57 1.00
65 0.184 0.175 0.655- 50 1.01
66 0.937 0.622 0.518- 51 0.98
67 0.513 0.594 0.153- 52 1.01
68 0.433 0.175 0.601- 45 1.00
69 0.683 0.174 0.156- 54 1.00
70 0.761 0.594 0.105- 55 1.01
71 0.433 0.173 0.101- 49 1.00
72 0.684 0.175 0.655- 58 1.01
73 0.438 0.725 0.650- 74 1.07
74 0.448 0.683 0.645- 73 1.07 11 1.68 42 1.68
75 0.798 0.675 0.718- 42 1.61
76 0.367 0.680 0.393- 11 1.60
77 0.560 0.679 0.880- 42 1.60
78 0.124 0.668 0.546- 11 1.62
79 0.457 0.787 0.637-
80 0.582 0.765 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)
0.848480780 0.307302470 0.063071790
0.848763680 0.385279840 0.444902450
0.098464860 0.307141370 0.193228410
0.098507770 0.383378040 0.318191640
0.856100440 0.540894200 0.436931260
0.103451840 0.537456600 0.307487500
0.850671950 0.458942290 0.064584010
0.845280840 0.229359400 0.442143980
0.099483270 0.458413560 0.193039190
0.095185040 0.228626940 0.314053790
0.331397800 0.657414350 0.528414210
0.849022150 0.307753400 0.564649600
0.849561640 0.383957050 0.939046530
0.099109970 0.308401220 0.693851240
0.099401740 0.386566460 0.812273290
0.851322690 0.537848800 0.949335270
0.102394270 0.541498850 0.825137560
0.849961020 0.463922540 0.562954740
0.845230440 0.228553300 0.942551450
0.099049980 0.465281260 0.693471380
0.095359530 0.229522880 0.814740260
0.348330750 0.307068320 0.063044710
0.348909580 0.385376270 0.444354090
0.598314370 0.307303100 0.193296730
0.599204600 0.383730760 0.317906670
0.353848400 0.540147520 0.434814030
0.606310440 0.538350650 0.308934490
0.350781630 0.457902640 0.067436700
0.345221360 0.229362530 0.442005600
0.602193830 0.459035400 0.193381910
0.595224020 0.228686170 0.314075140
0.348663150 0.307830320 0.564209470
0.349133720 0.383669550 0.939329260
0.598632920 0.307907270 0.693407220
0.599276050 0.385751720 0.812563490
0.351448380 0.536510580 0.952585130
0.599108920 0.539628050 0.824250410
0.348907420 0.463755170 0.563389110
0.345175970 0.228463500 0.942661270
0.599461520 0.464043900 0.692738180
0.595108780 0.229272480 0.814736570
0.597106440 0.658906920 0.743277930
0.353777870 0.593122360 0.522413730
0.110684810 0.589771080 0.211906600
0.334273970 0.178066300 0.541126350
0.084011040 0.176916940 0.216079310
0.363115810 0.588811660 0.047863320
0.124326080 0.598782240 0.754051590
0.334138340 0.176896240 0.041020920
0.084338910 0.178608130 0.714569290
0.853980650 0.593297170 0.527743020
0.614446650 0.590176550 0.212206780
0.834133590 0.178082430 0.541320290
0.584289040 0.176994460 0.216016510
0.861820540 0.590151540 0.044883540
0.593326070 0.594402420 0.743472870
0.834162670 0.176966680 0.040906370
0.584275050 0.178287640 0.714758560
0.011004020 0.593422730 0.151341510
0.933328170 0.174769080 0.601506570
0.182887100 0.173349010 0.155863790
0.262252100 0.593922430 0.106534710
0.025973540 0.622173360 0.736517300
0.933043960 0.173437380 0.101152510
0.183639670 0.175041680 0.654536060
0.937412850 0.622453860 0.517687690
0.513146480 0.594120620 0.153001870
0.433464010 0.174553840 0.601226370
0.683150240 0.173508650 0.155733150
0.761478940 0.594321150 0.104738710
0.433039140 0.173436520 0.101270080
0.683536640 0.174902230 0.654619660
0.437837460 0.725414030 0.650236330
0.447547810 0.683461840 0.644821480
0.797510320 0.674772700 0.717584490
0.367253800 0.679682750 0.392926020
0.560250420 0.679180720 0.880416510
0.123891800 0.667732360 0.545808030
0.456930100 0.786644610 0.636693960
0.581798960 0.764581330 0.513237870
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)
0.84848078 0.30730247 0.06307179
0.84876368 0.38527984 0.44490245
0.09846486 0.30714137 0.19322841
0.09850777 0.38337804 0.31819164
0.85610044 0.54089420 0.43693126
0.10345184 0.53745660 0.30748750
0.85067195 0.45894229 0.06458401
0.84528084 0.22935940 0.44214398
0.09948327 0.45841356 0.19303919
0.09518504 0.22862694 0.31405379
0.33139780 0.65741435 0.52841421
0.84902215 0.30775340 0.56464960
0.84956164 0.38395705 0.93904653
0.09910997 0.30840122 0.69385124
0.09940174 0.38656646 0.81227329
0.85132269 0.53784880 0.94933527
0.10239427 0.54149885 0.82513756
0.84996102 0.46392254 0.56295474
0.84523044 0.22855330 0.94255145
0.09904998 0.46528126 0.69347138
0.09535953 0.22952288 0.81474026
0.34833075 0.30706832 0.06304471
0.34890958 0.38537627 0.44435409
0.59831437 0.30730310 0.19329673
0.59920460 0.38373076 0.31790667
0.35384840 0.54014752 0.43481403
0.60631044 0.53835065 0.30893449
0.35078163 0.45790264 0.06743670
0.34522136 0.22936253 0.44200560
0.60219383 0.45903540 0.19338191
0.59522402 0.22868617 0.31407514
0.34866315 0.30783032 0.56420947
0.34913372 0.38366955 0.93932926
0.59863292 0.30790727 0.69340722
0.59927605 0.38575172 0.81256349
0.35144838 0.53651058 0.95258513
0.59910892 0.53962805 0.82425041
0.34890742 0.46375517 0.56338911
0.34517597 0.22846350 0.94266127
0.59946152 0.46404390 0.69273818
0.59510878 0.22927248 0.81473657
0.59710644 0.65890692 0.74327793
0.35377787 0.59312236 0.52241373
0.11068481 0.58977108 0.21190660
0.33427397 0.17806630 0.54112635
0.08401104 0.17691694 0.21607931
0.36311581 0.58881166 0.04786332
0.12432608 0.59878224 0.75405159
0.33413834 0.17689624 0.04102092
0.08433891 0.17860813 0.71456929
0.85398065 0.59329717 0.52774302
0.61444665 0.59017655 0.21220678
0.83413359 0.17808243 0.54132029
0.58428904 0.17699446 0.21601651
0.86182054 0.59015154 0.04488354
0.59332607 0.59440242 0.74347287
0.83416267 0.17696668 0.04090637
0.58427505 0.17828764 0.71475856
0.01100402 0.59342273 0.15134151
0.93332817 0.17476908 0.60150657
0.18288710 0.17334901 0.15586379
0.26225210 0.59392243 0.10653471
0.02597354 0.62217336 0.73651730
0.93304396 0.17343738 0.10115251
0.18363967 0.17504168 0.65453606
0.93741285 0.62245386 0.51768769
0.51314648 0.59412062 0.15300187
0.43346401 0.17455384 0.60122637
0.68315024 0.17350865 0.15573315
0.76147894 0.59432115 0.10473871
0.43303914 0.17343652 0.10127008
0.68353664 0.17490223 0.65461966
0.43783746 0.72541403 0.65023633
0.44754781 0.68346184 0.64482148
0.79751032 0.67477270 0.71758449
0.36725380 0.67968275 0.39292602
0.56025042 0.67918072 0.88041651
0.12389180 0.66773236 0.54580803
0.45693010 0.78664461 0.63669396
0.58179896 0.76458133 0.51323787
position of ions in cartesian coordinates (Angst):
6.50199307 7.78280382 0.68352539
6.50416096 9.75767428 4.82152353
0.75454607 7.77872376 2.09406652
0.75487489 9.70950892 3.44832553
6.56038328 13.69879469 4.73513767
0.79276180 13.61173334 3.33232198
6.51878422 11.62326422 0.69991371
6.47747161 5.80880204 4.79162927
0.76235025 11.60987350 2.09201589
0.72941248 5.79025161 3.40348258
2.53953448 16.64980731 5.72656218
6.50614164 7.79422416 6.11925452
6.51027580 9.72417304 10.17669140
0.75948961 7.81063098 7.51944629
0.76172547 9.79025948 8.80281683
6.52377091 13.62166628 10.28819315
0.78465753 13.71410817 8.94223027
6.51333629 11.74939503 6.10088689
6.47708538 5.78838659 10.21467513
0.75902990 11.78380625 7.51532965
0.73074961 5.81294236 8.82955203
2.66929337 7.77687369 0.68323191
2.67372900 9.76011649 4.81558081
4.58494285 7.78281977 2.09480692
4.59176477 9.71844197 3.44523724
2.71157567 13.67988412 4.71219269
4.64621753 13.63437623 3.34800339
2.68807471 11.59693384 0.73082905
2.64546580 5.80888131 4.79012961
4.61467154 11.62562235 2.09573004
4.56126119 5.79175168 3.40371395
2.67184058 7.79617225 6.11448472
2.67544661 9.71689176 10.17975542
4.58738393 7.79812110 7.51463433
4.59231230 9.76962521 8.80596181
2.69318408 13.58777425 10.32341273
4.59103156 13.66672792 8.93261600
2.67371245 11.74515619 6.10559427
2.64511798 5.78611229 10.21586527
4.59373357 11.75246862 7.50738377
4.56037809 5.80660068 8.82951204
4.57568636 16.68760844 8.05509618
2.71103520 15.02153551 5.66153342
0.84818877 14.93666033 2.29648692
2.56157486 4.50974273 5.86432695
0.64378500 4.48063381 2.34170766
2.78259276 14.91236186 0.51870724
0.95272318 15.16487877 8.17185313
2.56053551 4.48010955 0.44455438
0.64629750 4.52346522 7.74397318
6.54413912 15.02596279 5.71928832
4.70856612 14.94692934 2.29974005
6.39204911 4.51015124 5.86642873
4.47746534 4.48259709 2.34102708
6.60421698 14.94629593 0.48641459
4.54671701 15.05395457 8.05720880
6.39227196 4.48189353 0.44331297
4.47735814 4.51534843 7.74602435
0.08432491 15.02914274 1.64012729
7.15218710 4.42623667 6.51868309
1.40148214 4.39027170 1.68913642
2.00966407 15.04179825 1.15454435
0.19903783 15.75728695 7.98182947
7.15000917 4.39250977 1.09621605
1.40724916 4.43314060 7.09337746
7.18348841 15.76439095 5.61031610
3.93229279 15.04681765 1.65812105
3.32167806 4.42078546 6.51564649
5.23504860 4.39431477 1.68772064
5.83528927 15.05189631 1.13508063
3.31842223 4.39248799 1.09749019
5.23800963 4.42960886 7.09428346
3.35519224 18.37198081 7.04678017
3.42960362 17.30949125 6.98809803
6.11140133 17.08942835 7.77664969
2.81430259 17.21378126 4.25824144
4.29325499 17.20106675 9.54130263
0.94939525 16.91112330 5.91506353
3.50150105 19.92271872 6.90001798
4.45838361 19.36393968 5.56209224
--------------------------------------------------------------------------------------------------------
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 810226. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9211. 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 2358
Maximum index for augmentation-charges 4207 (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) : 0.2098070E+04 (-0.1159937E+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 = 22481.39191719
-Hartree energ DENC = -36664.76025837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.72573378
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01045937
eigenvalues EBANDS = -528.38569657
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2098.06950829 eV
energy without entropy = 2098.05904892 energy(sigma->0) = 2098.06602183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.2236832E+04 (-0.2146097E+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 = 22481.39191719
-Hartree energ DENC = -36664.76025837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.72573378
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00427557
eigenvalues EBANDS = -2765.21194616
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.76292510 eV
energy without entropy = -138.76720067 energy(sigma->0) = -138.76435029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.3247984E+03 (-0.3192811E+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 = 22481.39191719
-Hartree energ DENC = -36664.76025837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.72573378
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03128646
eigenvalues EBANDS = -3089.97482937
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -463.56137034 eV
energy without entropy = -463.53008388 energy(sigma->0) = -463.55094152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1309336E+02 (-0.1304844E+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 = 22481.39191719
-Hartree energ DENC = -36664.76025837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.72573378
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02941954
eigenvalues EBANDS = -3103.07005824
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.65473229 eV
energy without entropy = -476.62531275 energy(sigma->0) = -476.64492578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.4512468E+00 (-0.4510449E+00)
number of electron 325.9999900 magnetization
augmentation part 12.3338152 magnetization
Broyden mixing:
rms(total) = 0.43289E+01 rms(broyden)= 0.43258E+01
rms(prec ) = 0.45313E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22481.39191719
-Hartree energ DENC = -36664.76025837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.72573378
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02937577
eigenvalues EBANDS = -3103.52134882
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.10597910 eV
energy without entropy = -477.07660333 energy(sigma->0) = -477.09618718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.2308326E+02 (-0.1488587E+02)
number of electron 325.9999954 magnetization
augmentation part 7.8892819 magnetization
Broyden mixing:
rms(total) = 0.41628E+01 rms(broyden)= 0.41608E+01
rms(prec ) = 0.45666E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5307
0.5307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22481.39191719
-Hartree energ DENC = -37055.79423054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.88546859
PAW double counting = 19956.11779993 -19287.65657198
entropy T*S EENTRO = 0.01882730
eigenvalues EBANDS = -2709.86780405
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -454.02271936 eV
energy without entropy = -454.04154666 energy(sigma->0) = -454.02899513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.5338938E+00 (-0.8153086E+01)
number of electron 325.9999919 magnetization
augmentation part 9.6106988 magnetization
Broyden mixing:
rms(total) = 0.21905E+01 rms(broyden)= 0.21876E+01
rms(prec ) = 0.23286E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7592
1.1595 0.3590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22481.39191719
-Hartree energ DENC = -37089.87499752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.41068021
PAW double counting = 23504.18811592 -22833.78314145
entropy T*S EENTRO = -0.02005290
eigenvalues EBANDS = -2675.68322126
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -453.48882559 eV
energy without entropy = -453.46877269 energy(sigma->0) = -453.48214129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.6664136E+01 (-0.9983058E+00)
number of electron 325.9999922 magnetization
augmentation part 9.6488670 magnetization
Broyden mixing:
rms(total) = 0.13518E+01 rms(broyden)= 0.13516E+01
rms(prec ) = 0.14880E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1061
0.4003 0.9473 1.9707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22481.39191719
-Hartree energ DENC = -37138.66963714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.24427396
PAW double counting = 29044.42587705 -28374.99219452
entropy T*S EENTRO = -0.01591051
eigenvalues EBANDS = -2624.09088974
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.82468949 eV
energy without entropy = -446.80877898 energy(sigma->0) = -446.81938599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.4220367E+00 (-0.2463484E+01)
number of electron 325.9999929 magnetization
augmentation part 8.8368671 magnetization
Broyden mixing:
rms(total) = 0.11886E+01 rms(broyden)= 0.11789E+01
rms(prec ) = 0.12387E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8861
1.9510 0.9647 0.3840 0.2448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22481.39191719
-Hartree energ DENC = -37164.83001159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.52577343
PAW double counting = 34728.64111705 -34060.33103826
entropy T*S EENTRO = 0.04878468
eigenvalues EBANDS = -2603.57514293
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.24672622 eV
energy without entropy = -447.29551090 energy(sigma->0) = -447.26298778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.8037938E+00 (-0.3239071E+00)
number of electron 325.9999932 magnetization
augmentation part 8.7984503 magnetization
Broyden mixing:
rms(total) = 0.10870E+01 rms(broyden)= 0.10865E+01
rms(prec ) = 0.11445E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8660
1.8670 0.9633 0.4010 0.5493 0.5493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22481.39191719
-Hartree energ DENC = -37165.55942496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.55547178
PAW double counting = 34836.06961734 -34167.50597596
entropy T*S EENTRO = 0.02668183
eigenvalues EBANDS = -2602.30309390
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.44293246 eV
energy without entropy = -446.46961429 energy(sigma->0) = -446.45182640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.9361914E+00 (-0.6280480E-01)
number of electron 325.9999928 magnetization
augmentation part 8.8680782 magnetization
Broyden mixing:
rms(total) = 0.89634E+00 rms(broyden)= 0.89603E+00
rms(prec ) = 0.94884E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9923
1.4131 1.4131 1.4245 0.8640 0.4347 0.4044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22481.39191719
-Hartree energ DENC = -37164.79252353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.20077138
PAW double counting = 34395.25040101 -33726.27719708
entropy T*S EENTRO = 0.00896694
eigenvalues EBANDS = -2602.17095122
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.50674109 eV
energy without entropy = -445.51570804 energy(sigma->0) = -445.50973007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) : 0.1534997E+00 (-0.4510439E+00)
number of electron 325.9999923 magnetization
augmentation part 9.6820570 magnetization
Broyden mixing:
rms(total) = 0.11941E+01 rms(broyden)= 0.11838E+01
rms(prec ) = 0.13106E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9637
2.2605 0.8598 0.8598 0.9932 0.9932 0.3896 0.3896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22481.39191719
-Hartree energ DENC = -37172.76670587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.42815542
PAW double counting = 33449.49151165 -32779.63692048
entropy T*S EENTRO = -0.01105247
eigenvalues EBANDS = -2594.13202099
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.35324134 eV
energy without entropy = -445.34218888 energy(sigma->0) = -445.34955719
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.9188874E+00 (-0.1336013E+00)
number of electron 325.9999932 magnetization
augmentation part 8.9643349 magnetization
Broyden mixing:
rms(total) = 0.52787E+00 rms(broyden)= 0.51133E+00
rms(prec ) = 0.55940E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8893
2.3562 0.9820 0.9820 0.8149 0.8149 0.4357 0.4179 0.3106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22481.39191719
-Hartree energ DENC = -37173.16053852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.97304819
PAW double counting = 34684.54861752 -34015.04091045
entropy T*S EENTRO = 0.01416963
eigenvalues EBANDS = -2594.04253169
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.43435392 eV
energy without entropy = -444.44852355 energy(sigma->0) = -444.43907713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.1797144E+00 (-0.2566110E-01)
number of electron 325.9999931 magnetization
augmentation part 9.0112758 magnetization
Broyden mixing:
rms(total) = 0.32277E+00 rms(broyden)= 0.32259E+00
rms(prec ) = 0.35413E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9406
2.3014 1.3054 1.3054 0.9826 0.5856 0.5856 0.6267 0.3864 0.3864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22481.39191719
-Hartree energ DENC = -37176.80984505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.97063009
PAW double counting = 34691.78043444 -34022.24047104
entropy T*S EENTRO = -0.02233637
eigenvalues EBANDS = -2590.20684303
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.25463957 eV
energy without entropy = -444.23230319 energy(sigma->0) = -444.24719411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.4650966E-01 (-0.7652001E-01)
number of electron 325.9999928 magnetization
augmentation part 9.2479796 magnetization
Broyden mixing:
rms(total) = 0.22687E+00 rms(broyden)= 0.22163E+00
rms(prec ) = 0.24323E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0251
2.4176 1.5689 1.5689 1.0291 1.0291 0.7705 0.5444 0.5444 0.3889 0.3889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22481.39191719
-Hartree energ DENC = -37180.96112794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.88392862
PAW double counting = 34628.03374687 -33958.39919146
entropy T*S EENTRO = -0.05537533
eigenvalues EBANDS = -2585.98390207
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.20812990 eV
energy without entropy = -444.15275457 energy(sigma->0) = -444.18967146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.4196182E-01 (-0.9655609E-02)
number of electron 325.9999930 magnetization
augmentation part 9.0777404 magnetization
Broyden mixing:
rms(total) = 0.19421E+00 rms(broyden)= 0.19203E+00
rms(prec ) = 0.21096E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0168
2.5490 1.5730 1.5730 1.1126 1.1126 0.7201 0.7201 0.5217 0.5217 0.3903
0.3903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22481.39191719
-Hartree energ DENC = -37185.17174583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.15951160
PAW double counting = 34826.71318392 -34157.15446582
entropy T*S EENTRO = -0.02186721
eigenvalues EBANDS = -2582.04849978
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.25009173 eV
energy without entropy = -444.22822452 energy(sigma->0) = -444.24280266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.3041654E-01 (-0.6989746E-02)
number of electron 325.9999929 magnetization
augmentation part 9.1480147 magnetization
Broyden mixing:
rms(total) = 0.35215E-01 rms(broyden)= 0.32987E-01
rms(prec ) = 0.35552E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0201
2.2666 2.2666 1.2539 1.2539 1.2068 0.8619 0.6488 0.6488 0.5267 0.5267
0.3905 0.3905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22481.39191719
-Hartree energ DENC = -37188.45241116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.22393919
PAW double counting = 34840.92738404 -34171.34170918
entropy T*S EENTRO = -0.03127088
eigenvalues EBANDS = -2578.81939859
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.21967519 eV
energy without entropy = -444.18840431 energy(sigma->0) = -444.20925156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1302048E-01 (-0.5756826E-03)
number of electron 325.9999929 magnetization
augmentation part 9.1755070 magnetization
Broyden mixing:
rms(total) = 0.55194E-01 rms(broyden)= 0.54677E-01
rms(prec ) = 0.61061E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0497
2.6604 2.1489 1.2211 1.2211 1.3303 0.7850 0.7850 0.8380 0.8380 0.5191
0.5191 0.3903 0.3903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22481.39191719
-Hartree energ DENC = -37189.35482587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.21607226
PAW double counting = 34816.47662305 -34146.87593526
entropy T*S EENTRO = -0.03941189
eigenvalues EBANDS = -2577.92900936
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.23269567 eV
energy without entropy = -444.19328378 energy(sigma->0) = -444.21955838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.7823379E-03 (-0.2499129E-03)
number of electron 325.9999929 magnetization
augmentation part 9.1390849 magnetization
Broyden mixing:
rms(total) = 0.34344E-01 rms(broyden)= 0.33669E-01
rms(prec ) = 0.36873E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0967
2.6046 2.0753 2.0753 1.2693 1.2693 1.0379 1.0379 0.7102 0.7102 0.7566
0.5136 0.5136 0.3903 0.3903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22481.39191719
-Hartree energ DENC = -37190.19706336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27079230
PAW double counting = 34845.84366446 -34176.26261421
entropy T*S EENTRO = -0.02566324
eigenvalues EBANDS = -2577.13638535
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.23347801 eV
energy without entropy = -444.20781477 energy(sigma->0) = -444.22492360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.7152249E-03 (-0.1322417E-03)
number of electron 325.9999929 magnetization
augmentation part 9.1508289 magnetization
Broyden mixing:
rms(total) = 0.77794E-02 rms(broyden)= 0.76598E-02
rms(prec ) = 0.86930E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0853
2.8441 2.0039 2.0039 1.2446 1.2446 1.0997 1.0997 0.7250 0.7250 0.7399
0.7399 0.5147 0.5147 0.3903 0.3903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22481.39191719
-Hartree energ DENC = -37190.81023475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27646979
PAW double counting = 34844.13561546 -34174.56033340
entropy T*S EENTRO = -0.02946814
eigenvalues EBANDS = -2576.52003360
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.23419324 eV
energy without entropy = -444.20472510 energy(sigma->0) = -444.22437052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.1358074E-02 (-0.2513158E-04)
number of electron 325.9999929 magnetization
augmentation part 9.1554047 magnetization
Broyden mixing:
rms(total) = 0.66173E-02 rms(broyden)= 0.65121E-02
rms(prec ) = 0.75915E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0879
2.9620 1.8661 1.8661 1.3157 1.3157 1.1838 0.9622 0.9622 0.8775 0.8775
0.7040 0.7040 0.3903 0.3903 0.5142 0.5142
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22481.39191719
-Hartree energ DENC = -37191.40685929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28743975
PAW double counting = 34849.43107884 -34179.85963730
entropy T*S EENTRO = -0.03088751
eigenvalues EBANDS = -2575.93047720
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.23555131 eV
energy without entropy = -444.20466380 energy(sigma->0) = -444.22525547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.1159874E-02 (-0.9400784E-05)
number of electron 325.9999929 magnetization
augmentation part 9.1590601 magnetization
Broyden mixing:
rms(total) = 0.13889E-01 rms(broyden)= 0.13844E-01
rms(prec ) = 0.15537E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1606
2.9433 2.3238 2.3238 1.2897 1.2897 1.3379 1.3379 1.1793 0.8527 0.8527
0.7158 0.7158 0.7584 0.5144 0.5144 0.3903 0.3903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22481.39191719
-Hartree energ DENC = -37192.00591584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29563970
PAW double counting = 34855.63569491 -34186.07045956
entropy T*S EENTRO = -0.03224762
eigenvalues EBANDS = -2575.33321417
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.23671118 eV
energy without entropy = -444.20446356 energy(sigma->0) = -444.22596198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.1302649E-02 (-0.1749666E-04)
number of electron 325.9999929 magnetization
augmentation part 9.1596589 magnetization
Broyden mixing:
rms(total) = 0.15749E-01 rms(broyden)= 0.15744E-01
rms(prec ) = 0.17484E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2289
3.7382 2.5723 2.5723 1.4488 1.4488 1.2613 1.2613 1.0541 0.9656 0.9656
0.7145 0.7145 0.7972 0.7972 0.5144 0.5144 0.3903 0.3903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22481.39191719
-Hartree energ DENC = -37192.85684293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30461219
PAW double counting = 34862.77253285 -34193.21717946
entropy T*S EENTRO = -0.03241538
eigenvalues EBANDS = -2574.48251249
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.23801383 eV
energy without entropy = -444.20559845 energy(sigma->0) = -444.22720871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.4720088E-03 (-0.1671328E-04)
number of electron 325.9999929 magnetization
augmentation part 9.1494721 magnetization
Broyden mixing:
rms(total) = 0.83367E-02 rms(broyden)= 0.80224E-02
rms(prec ) = 0.88757E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2469
4.4637 2.6017 2.1032 1.4905 1.4905 1.1943 1.1943 1.2347 1.2347 0.7124
0.7124 0.9348 0.9348 0.7904 0.7904 0.5144 0.5144 0.3903 0.3903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22481.39191719
-Hartree energ DENC = -37193.34291768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31844551
PAW double counting = 34871.44570036 -34201.89612492
entropy T*S EENTRO = -0.02868986
eigenvalues EBANDS = -2574.00869065
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.23848584 eV
energy without entropy = -444.20979598 energy(sigma->0) = -444.22892255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) :-0.4308342E-03 (-0.6532903E-05)
number of electron 325.9999929 magnetization
augmentation part 9.1525561 magnetization
Broyden mixing:
rms(total) = 0.19888E-02 rms(broyden)= 0.19607E-02
rms(prec ) = 0.20539E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2556
4.5292 2.8128 2.0891 1.7060 1.3896 1.3896 1.1501 1.1501 1.1302 1.1302
0.9023 0.9023 0.7129 0.7129 0.7976 0.7976 0.5144 0.5144 0.3903 0.3903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22481.39191719
-Hartree energ DENC = -37193.55186863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31772713
PAW double counting = 34870.64592616 -34201.09426351
entropy T*S EENTRO = -0.02994978
eigenvalues EBANDS = -2573.80027944
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.23891668 eV
energy without entropy = -444.20896690 energy(sigma->0) = -444.22893342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1312
total energy-change (2. order) :-0.1084597E-03 (-0.1366234E-05)
number of electron 325.9999929 magnetization
augmentation part 9.1516583 magnetization
Broyden mixing:
rms(total) = 0.25930E-02 rms(broyden)= 0.25882E-02
rms(prec ) = 0.28399E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3151
5.5238 2.6633 1.8416 1.8416 1.5843 1.5843 1.3781 1.3781 1.1094 1.1094
0.3903 0.3903 0.5144 0.5144 0.7136 0.7136 0.9606 0.9606 0.8873 0.7796
0.7796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22481.39191719
-Hartree energ DENC = -37193.60440597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31625806
PAW double counting = 34870.21024344 -34200.65779296
entropy T*S EENTRO = -0.02962356
eigenvalues EBANDS = -2573.74749554
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.23902514 eV
energy without entropy = -444.20940158 energy(sigma->0) = -444.22915062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1240
total energy-change (2. order) :-0.9907533E-04 (-0.1266915E-05)
number of electron 325.9999929 magnetization
augmentation part 9.1512734 magnetization
Broyden mixing:
rms(total) = 0.33858E-02 rms(broyden)= 0.33834E-02
rms(prec ) = 0.37253E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3389
5.7531 2.7477 2.4693 2.4693 1.4101 1.4101 1.3388 1.1375 1.1375 1.1511
1.0034 1.0034 0.3903 0.3903 0.5144 0.5144 0.7141 0.7141 0.8271 0.8271
0.7669 0.7669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22481.39191719
-Hartree energ DENC = -37193.68190081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31580650
PAW double counting = 34869.63819429 -34200.08470334
entropy T*S EENTRO = -0.02948580
eigenvalues EBANDS = -2573.67082646
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.23912421 eV
energy without entropy = -444.20963841 energy(sigma->0) = -444.22929561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) :-0.3947512E-04 (-0.6372795E-06)
number of electron 325.9999929 magnetization
augmentation part 9.1527492 magnetization
Broyden mixing:
rms(total) = 0.57329E-03 rms(broyden)= 0.49474E-03
rms(prec ) = 0.52978E-03
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3781
6.3819 3.2229 2.3658 2.0194 2.0194 1.3558 1.3558 1.2322 1.2322 1.0232
1.0232 0.3903 0.3903 0.5144 0.5144 0.7136 0.7136 0.9726 0.9726 0.8275
0.8275 0.8144 0.8144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22481.39191719
-Hartree energ DENC = -37193.69095232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31282928
PAW double counting = 34867.09910543 -34197.54363029
entropy T*S EENTRO = -0.02998532
eigenvalues EBANDS = -2573.66032186
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.23916369 eV
energy without entropy = -444.20917837 energy(sigma->0) = -444.22916858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) :-0.3365115E-04 (-0.3247076E-06)
number of electron 325.9999929 magnetization
augmentation part 9.1524002 magnetization
Broyden mixing:
rms(total) = 0.10272E-02 rms(broyden)= 0.10261E-02
rms(prec ) = 0.11391E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4223
6.8276 2.9714 2.6470 2.6470 1.6084 1.6084 1.3785 1.3785 1.2766 1.2766
1.0379 1.0379 0.3903 0.3903 0.5144 0.5144 0.7138 0.7138 1.0047 0.8278
0.8574 0.8574 0.8276 0.8276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22481.39191719
-Hartree energ DENC = -37193.71017067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31244558
PAW double counting = 34866.60104840 -34197.04523276
entropy T*S EENTRO = -0.02981379
eigenvalues EBANDS = -2573.64126550
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.23919734 eV
energy without entropy = -444.20938354 energy(sigma->0) = -444.22925941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) :-0.2370505E-04 (-0.4312760E-06)
number of electron 325.9999929 magnetization
augmentation part 9.1529910 magnetization
Broyden mixing:
rms(total) = 0.48652E-03 rms(broyden)= 0.46997E-03
rms(prec ) = 0.51048E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4181
7.2483 3.0181 3.0181 2.2281 1.6769 1.6769 1.3765 1.3765 1.1331 1.1331
1.0915 1.0915 1.1886 0.5144 0.5144 0.3903 0.3903 0.7138 0.7138 0.9145
0.9145 0.7897 0.7897 0.7751 0.7751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22481.39191719
-Hartree energ DENC = -37193.73555731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31207460
PAW double counting = 34865.58805134 -34196.03183928
entropy T*S EENTRO = -0.03003008
eigenvalues EBANDS = -2573.61571171
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.23922104 eV
energy without entropy = -444.20919097 energy(sigma->0) = -444.22921102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.7483635E-05 (-0.8740528E-07)
number of electron 325.9999929 magnetization
augmentation part 9.1529910 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22481.39191719
-Hartree energ DENC = -37193.74186564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31193429
PAW double counting = 34865.46414779 -34195.90780152
entropy T*S EENTRO = -0.03001499
eigenvalues EBANDS = -2573.60941985
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.23922853 eV
energy without entropy = -444.20921354 energy(sigma->0) = -444.22922353
--------------------------------------------------------------------------------------------------------
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 -89.6815 2 -89.7110 3 -89.6773 4 -89.6860 5 -89.8075
6 -89.8303 7 -89.5525 8 -90.0256 9 -89.5510 10 -90.0174
11 -90.4361 12 -89.6519 13 -89.6924 14 -89.6637 15 -89.7319
16 -89.7982 17 -89.7825 18 -89.6588 19 -90.0204 20 -89.6667
21 -90.0277 22 -89.6744 23 -89.7271 24 -89.6795 25 -89.6830
26 -89.9340 27 -89.8144 28 -89.5201 29 -90.0280 30 -89.5442
31 -90.0194 32 -89.6611 33 -89.6878 34 -89.6595 35 -89.7306
36 -89.7476 37 -89.9048 38 -89.6792 39 -90.0141 40 -89.6921
41 -90.0253 42 -90.3615 43 -76.5267 44 -76.6359 45 -76.8132
46 -76.8180 47 -76.5686 48 -76.3480 49 -76.8150 50 -76.8167
51 -76.3421 52 -76.5893 53 -76.8092 54 -76.8177 55 -76.6341
56 -76.4838 57 -76.8210 58 -76.8100 59 -39.8222 60 -40.1239
61 -40.1556 62 -39.7913 63 -40.2424 64 -40.1559 65 -40.1254
66 -40.1382 67 -39.7481 68 -40.1299 69 -40.1530 70 -39.7961
71 -40.1526 72 -40.1199 73 -37.9762 74 -68.1057 75 -80.7110
76 -80.4534 77 -80.4634 78 -80.9420 79 -79.3810 80 -78.9788
E-fermi : -0.6982 XC(G=0): -5.5525 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2067 2.00000
2 -25.0338 2.00000
3 -24.5150 2.00000
4 -24.4741 2.00000
5 -23.0860 2.00000
6 -21.5528 2.00000
7 -21.5094 2.00000
8 -21.4202 2.00000
9 -21.0224 2.00000
10 -21.0223 2.00000
11 -21.0191 2.00000
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14 -20.8252 2.00000
15 -20.7068 2.00000
16 -20.6913 2.00000
17 -20.6098 2.00000
18 -20.5883 2.00000
19 -20.5838 2.00000
20 -20.5280 2.00000
21 -20.5225 2.00000
22 -20.2634 2.00000
23 -16.1452 2.00000
24 -12.1955 2.00000
25 -11.5162 2.00000
26 -11.1994 2.00000
27 -11.1202 2.00000
28 -10.7829 2.00000
29 -10.7743 2.00000
30 -10.5671 2.00000
31 -10.4713 2.00000
32 -10.2865 2.00000
33 -10.2501 2.00000
34 -10.1567 2.00000
35 -10.1403 2.00000
36 -10.0595 2.00000
37 -10.0437 2.00000
38 -9.9126 2.00000
39 -9.8895 2.00000
40 -9.8714 2.00000
41 -9.5726 2.00000
42 -9.5335 2.00000
43 -9.4725 2.00000
44 -9.4609 2.00000
45 -9.3314 2.00000
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47 -9.1347 2.00000
48 -9.0004 2.00000
49 -8.9137 2.00000
50 -8.7321 2.00000
51 -8.6854 2.00000
52 -8.5523 2.00000
53 -8.5099 2.00000
54 -8.3109 2.00000
55 -8.1920 2.00000
56 -8.0159 2.00000
57 -7.9487 2.00000
58 -7.8212 2.00000
59 -7.6525 2.00000
60 -7.6322 2.00000
61 -7.5212 2.00000
62 -7.4772 2.00000
63 -7.4214 2.00000
64 -7.4161 2.00000
65 -7.0111 2.00000
66 -6.9712 2.00000
67 -6.9270 2.00000
68 -6.9144 2.00000
69 -6.8376 2.00000
70 -6.8020 2.00000
71 -6.7425 2.00000
72 -6.7337 2.00000
73 -6.6554 2.00000
74 -6.6284 2.00000
75 -6.5809 2.00000
76 -6.4990 2.00000
77 -6.3717 2.00000
78 -6.2283 2.00000
79 -6.1581 2.00000
80 -6.0878 2.00000
81 -5.8941 2.00000
82 -5.7539 2.00000
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84 -5.6545 2.00000
85 -5.5755 2.00000
86 -5.5551 2.00000
87 -5.5425 2.00000
88 -5.5388 2.00000
89 -5.4886 2.00000
90 -5.4263 2.00000
91 -5.4056 2.00000
92 -5.2350 2.00000
93 -5.2172 2.00000
94 -5.0955 2.00000
95 -5.0287 2.00000
96 -4.9316 2.00000
97 -4.8666 2.00000
98 -4.8526 2.00000
99 -4.8382 2.00000
100 -4.8357 2.00000
101 -4.7376 2.00000
102 -4.6816 2.00000
103 -4.6272 2.00000
104 -4.5878 2.00000
105 -4.5504 2.00000
106 -4.5292 2.00000
107 -4.4858 2.00000
108 -4.4702 2.00000
109 -4.4391 2.00000
110 -4.4038 2.00000
111 -4.3898 2.00000
112 -4.3470 2.00000
113 -4.2872 2.00000
114 -4.2664 2.00000
115 -4.2491 2.00000
116 -4.2119 2.00000
117 -4.0980 2.00000
118 -4.0450 2.00000
119 -3.9658 2.00000
120 -3.9620 2.00000
121 -3.9237 2.00000
122 -3.9150 2.00000
123 -3.8321 2.00000
124 -3.6070 2.00000
125 -3.5799 2.00000
126 -3.5595 2.00000
127 -3.5438 2.00000
128 -3.5320 2.00000
129 -3.4518 2.00000
130 -3.3827 2.00000
131 -3.3671 2.00000
132 -3.3251 2.00000
133 -3.3182 2.00000
134 -3.2854 2.00000
135 -3.2504 2.00000
136 -3.0295 2.00000
137 -2.9882 2.00000
138 -2.4927 2.00000
139 -2.4667 2.00000
140 -2.3986 2.00000
141 -2.3366 2.00000
142 -2.2903 2.00000
143 -2.1681 2.00000
144 -2.1642 2.00000
145 -2.1532 2.00000
146 -2.1244 2.00000
147 -2.0813 2.00000
148 -2.0797 2.00000
149 -2.0513 2.00000
150 -2.0029 2.00000
151 -1.9651 2.00000
152 -1.9592 2.00000
153 -1.9072 2.00000
154 -1.8002 2.00000
155 -1.7815 2.00000
156 -1.7094 2.00000
157 -1.6347 2.00000
158 -1.5847 2.00000
159 -1.4845 2.00000
160 -1.2845 2.00027
161 -1.0281 2.04161
162 -0.8071 1.78684
163 -0.6442 0.56028
164 -0.4926 -0.05563
165 0.4717 -0.00000
166 0.7947 -0.00000
167 0.7987 -0.00000
168 0.8674 -0.00000
169 0.8690 -0.00000
170 0.8763 -0.00000
171 1.0492 -0.00000
172 1.0743 -0.00000
173 1.1102 -0.00000
174 1.1624 -0.00000
175 1.2185 -0.00000
176 1.3718 -0.00000
177 1.3867 -0.00000
178 1.5332 -0.00000
179 1.7220 -0.00000
180 1.7437 -0.00000
181 1.8642 -0.00000
182 1.8668 -0.00000
183 2.2272 -0.00000
184 2.2421 -0.00000
185 2.3073 -0.00000
186 2.3860 -0.00000
187 2.3935 -0.00000
188 2.4400 -0.00000
189 2.5627 -0.00000
190 2.6050 -0.00000
191 2.6270 -0.00000
192 2.6457 -0.00000
193 2.6751 -0.00000
194 2.7101 -0.00000
195 2.7154 -0.00000
196 2.9740 -0.00000
197 2.9791 -0.00000
198 3.0501 -0.00000
199 3.1494 -0.00000
200 3.3099 -0.00000
201 3.3382 -0.00000
202 3.3429 -0.00000
203 3.3620 -0.00000
204 3.3704 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2054 2.00000
2 -25.0340 2.00000
3 -24.5144 2.00000
4 -24.4735 2.00000
5 -23.0857 2.00000
6 -21.3961 2.00000
7 -21.3940 2.00000
8 -21.3629 2.00000
9 -21.3608 2.00000
10 -21.2642 2.00000
11 -21.2269 2.00000
12 -20.7056 2.00000
13 -20.7039 2.00000
14 -20.7024 2.00000
15 -20.6693 2.00000
16 -20.6637 2.00000
17 -20.6616 2.00000
18 -20.6505 2.00000
19 -20.5724 2.00000
20 -20.5295 2.00000
21 -20.4407 2.00000
22 -20.4042 2.00000
23 -16.1446 2.00000
24 -11.6672 2.00000
25 -11.6621 2.00000
26 -11.0505 2.00000
27 -11.0253 2.00000
28 -10.8237 2.00000
29 -10.7761 2.00000
30 -10.6640 2.00000
31 -10.6522 2.00000
32 -10.5914 2.00000
33 -10.4671 2.00000
34 -10.4047 2.00000
35 -10.3478 2.00000
36 -10.1987 2.00000
37 -10.1383 2.00000
38 -10.1215 2.00000
39 -10.0786 2.00000
40 -9.6216 2.00000
41 -9.5891 2.00000
42 -9.5159 2.00000
43 -9.4447 2.00000
44 -9.3973 2.00000
45 -9.3161 2.00000
46 -9.2359 2.00000
47 -9.2317 2.00000
48 -9.1839 2.00000
49 -9.1427 2.00000
50 -8.5732 2.00000
51 -8.5222 2.00000
52 -8.4909 2.00000
53 -8.2931 2.00000
54 -8.2895 2.00000
55 -8.2052 2.00000
56 -8.1207 2.00000
57 -7.9176 2.00000
58 -7.8629 2.00000
59 -7.6388 2.00000
60 -7.3841 2.00000
61 -7.3743 2.00000
62 -7.3277 2.00000
63 -7.3092 2.00000
64 -7.2117 2.00000
65 -7.1903 2.00000
66 -7.0439 2.00000
67 -6.9071 2.00000
68 -6.8335 2.00000
69 -6.7531 2.00000
70 -6.6969 2.00000
71 -6.5592 2.00000
72 -6.4754 2.00000
73 -6.4686 2.00000
74 -6.3543 2.00000
75 -6.2113 2.00000
76 -5.9625 2.00000
77 -5.8807 2.00000
78 -5.8438 2.00000
79 -5.7924 2.00000
80 -5.7518 2.00000
81 -5.7358 2.00000
82 -5.6901 2.00000
83 -5.6569 2.00000
84 -5.5818 2.00000
85 -5.5387 2.00000
86 -5.5244 2.00000
87 -5.4689 2.00000
88 -5.3943 2.00000
89 -5.2987 2.00000
90 -5.2814 2.00000
91 -5.2450 2.00000
92 -5.2171 2.00000
93 -5.1917 2.00000
94 -5.1668 2.00000
95 -5.1091 2.00000
96 -5.0375 2.00000
97 -5.0011 2.00000
98 -4.8645 2.00000
99 -4.8617 2.00000
100 -4.8317 2.00000
101 -4.8092 2.00000
102 -4.7987 2.00000
103 -4.7599 2.00000
104 -4.7377 2.00000
105 -4.7048 2.00000
106 -4.6893 2.00000
107 -4.5505 2.00000
108 -4.5299 2.00000
109 -4.5021 2.00000
110 -4.4220 2.00000
111 -4.4147 2.00000
112 -4.3633 2.00000
113 -4.3330 2.00000
114 -4.3153 2.00000
115 -4.2253 2.00000
116 -4.1828 2.00000
117 -4.1451 2.00000
118 -4.1238 2.00000
119 -4.0611 2.00000
120 -4.0273 2.00000
121 -3.9217 2.00000
122 -3.8933 2.00000
123 -3.8106 2.00000
124 -3.7879 2.00000
125 -3.7401 2.00000
126 -3.6860 2.00000
127 -3.6681 2.00000
128 -3.6508 2.00000
129 -3.5406 2.00000
130 -3.5229 2.00000
131 -3.4819 2.00000
132 -3.3719 2.00000
133 -3.2770 2.00000
134 -3.2372 2.00000
135 -3.1879 2.00000
136 -3.1708 2.00000
137 -3.0916 2.00000
138 -3.0883 2.00000
139 -2.9365 2.00000
140 -2.9178 2.00000
141 -2.9095 2.00000
142 -2.8615 2.00000
143 -2.7404 2.00000
144 -2.7062 2.00000
145 -2.5291 2.00000
146 -2.4581 2.00000
147 -2.3309 2.00000
148 -2.1697 2.00000
149 -2.1651 2.00000
150 -2.0543 2.00000
151 -2.0525 2.00000
152 -2.0039 2.00000
153 -1.9986 2.00000
154 -1.9566 2.00000
155 -1.8778 2.00000
156 -1.8739 2.00000
157 -1.7761 2.00000
158 -1.7628 2.00000
159 -1.7366 2.00000
160 -1.6813 2.00000
161 -1.6470 2.00000
162 -1.5459 2.00000
163 -1.5146 2.00000
164 -0.6435 0.55548
165 0.5383 -0.00000
166 0.5497 -0.00000
167 1.0118 -0.00000
168 1.0142 -0.00000
169 1.7133 -0.00000
170 1.7337 -0.00000
171 1.7753 -0.00000
172 1.7804 -0.00000
173 1.7970 -0.00000
174 1.8168 -0.00000
175 1.9500 -0.00000
176 1.9615 -0.00000
177 2.1535 -0.00000
178 2.1619 -0.00000
179 2.3622 -0.00000
180 2.3660 -0.00000
181 2.4161 -0.00000
182 2.4294 -0.00000
183 2.5293 -0.00000
184 2.5373 -0.00000
185 2.5462 -0.00000
186 2.5568 -0.00000
187 2.5740 -0.00000
188 2.5867 -0.00000
189 2.7648 -0.00000
190 2.7723 -0.00000
191 2.8020 -0.00000
192 2.8131 -0.00000
193 2.9665 -0.00000
194 3.0030 -0.00000
195 3.4990 -0.00000
196 3.5068 -0.00000
197 3.5814 -0.00000
198 3.5892 -0.00000
199 3.6605 -0.00000
200 3.6650 -0.00000
201 3.6844 -0.00000
202 3.6878 -0.00000
203 3.7798 -0.00000
204 3.7994 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2061 2.00000
2 -25.0333 2.00000
3 -24.5147 2.00000
4 -24.4738 2.00000
5 -23.0857 2.00000
6 -21.5362 2.00000
7 -21.5269 2.00000
8 -21.4198 2.00000
9 -21.0220 2.00000
10 -21.0218 2.00000
11 -21.0196 2.00000
12 -21.0163 2.00000
13 -20.8345 2.00000
14 -20.8251 2.00000
15 -20.7062 2.00000
16 -20.6960 2.00000
17 -20.6097 2.00000
18 -20.5862 2.00000
19 -20.5620 2.00000
20 -20.5425 2.00000
21 -20.5224 2.00000
22 -20.2655 2.00000
23 -16.1452 2.00000
24 -11.9458 2.00000
25 -11.9163 2.00000
26 -11.3032 2.00000
27 -11.2678 2.00000
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32 -10.1693 2.00000
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34 -10.1055 2.00000
35 -10.0443 2.00000
36 -9.9995 2.00000
37 -9.9861 2.00000
38 -9.9649 2.00000
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60 -7.5659 2.00000
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95 -5.2180 2.00000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 28432.56609-33898.91144 27947.67175 127.82670 -124.88365 -105.38879
Hartree 32873.91677-27621.41407 31941.18610 113.33841 -129.25834 -69.85551
E(xc) -1327.82572 -1329.28216 -1327.27634 0.14370 -0.05319 -0.15315
Local -65560.24813 57246.54618-64114.86386 -258.37020 262.57783 157.27411
n-local 894.64547 908.18166 910.03750 -3.66351 3.31915 1.17199
augment -24.76795 -18.47570 -26.35595 2.03568 -1.91182 4.21856
Kinetic 4562.89302 4551.21128 4504.94507 18.83983 -11.04079 11.56129
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.2637971 -17.5875834 -20.0990737 0.1506120 -1.2508200 -1.1715015
in kB -3.2479781 -13.3974682 -15.3106140 0.1147298 -0.9528211 -0.8923997
external PRESSURE = -10.6520201 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
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length of vectors
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-.471E+02 -.444E+03 -.241E+02 0.692E+02 0.465E+03 0.301E+02 -.221E+02 -.213E+02 -.600E+01 -.115E-03 -.339E-02 0.220E-03
0.258E+02 0.620E+03 0.502E+02 -.495E+02 -.641E+03 -.565E+02 0.236E+02 0.209E+02 0.629E+01 -.842E-04 0.153E-02 0.264E-03
0.261E+02 0.622E+03 -.498E+02 -.499E+02 -.643E+03 0.564E+02 0.238E+02 0.209E+02 -.655E+01 -.111E-03 0.102E-02 -.552E-03
-.454E+02 -.452E+03 0.628E+01 0.678E+02 0.473E+03 -.127E+02 -.224E+02 -.210E+02 0.642E+01 -.285E-03 -.343E-02 -.106E-03
-.373E+01 -.202E+03 -.101E+02 0.203E+01 0.197E+03 -.750E+01 0.172E+01 0.497E+01 0.175E+02 0.146E-03 -.305E-02 -.121E-04
0.261E+02 0.622E+03 0.506E+02 -.499E+02 -.643E+03 -.571E+02 0.238E+02 0.209E+02 0.648E+01 -.123E-03 0.636E-03 -.130E-03
0.260E+02 0.619E+03 -.507E+02 -.496E+02 -.640E+03 0.567E+02 0.236E+02 0.207E+02 -.606E+01 -.115E-03 0.109E-02 0.415E-03
0.395E+02 -.849E+02 0.309E+02 -.446E+02 0.858E+02 -.354E+02 0.506E+01 -.864E+00 0.447E+01 -.486E-04 -.515E-03 0.430E-06
-.412E+02 0.109E+03 -.309E+02 0.465E+02 -.110E+03 0.356E+02 -.528E+01 0.818E+00 -.467E+01 -.554E-04 0.255E-03 0.227E-04
-.416E+02 0.110E+03 0.313E+02 0.470E+02 -.110E+03 -.360E+02 -.530E+01 0.870E+00 0.471E+01 -.576E-04 0.172E-03 -.365E-04
0.425E+02 -.864E+02 -.285E+02 -.477E+02 0.875E+02 0.329E+02 0.519E+01 -.113E+01 -.440E+01 -.202E-03 -.474E-03 0.170E-03
0.504E+02 -.115E+03 -.706E+01 -.566E+02 0.120E+03 0.538E+01 0.614E+01 -.517E+01 0.169E+01 -.288E-03 -.292E-03 -.784E-04
-.416E+02 0.109E+03 -.311E+02 0.469E+02 -.110E+03 0.358E+02 -.529E+01 0.862E+00 -.471E+01 -.923E-04 0.154E-03 -.128E-03
-.412E+02 0.109E+03 0.305E+02 0.465E+02 -.110E+03 -.351E+02 -.527E+01 0.862E+00 0.466E+01 -.734E-04 0.237E-03 0.124E-03
-.298E+02 -.120E+03 0.282E+02 0.348E+02 0.126E+03 -.289E+02 -.507E+01 -.615E+01 0.681E+00 -.906E-04 -.653E-03 0.446E-04
0.377E+02 -.826E+02 0.289E+02 -.428E+02 0.835E+02 -.333E+02 0.513E+01 -.919E+00 0.436E+01 -.636E-04 -.483E-03 -.992E-05
-.413E+02 0.109E+03 -.308E+02 0.466E+02 -.110E+03 0.355E+02 -.528E+01 0.855E+00 -.467E+01 -.118E-03 0.256E-03 -.272E-04
-.416E+02 0.109E+03 0.313E+02 0.469E+02 -.110E+03 -.360E+02 -.529E+01 0.854E+00 0.471E+01 -.821E-04 0.171E-03 -.197E-04
0.354E+02 -.849E+02 -.330E+02 -.405E+02 0.859E+02 0.375E+02 0.510E+01 -.954E+00 -.442E+01 -.282E-03 -.482E-03 0.209E-03
-.416E+02 0.109E+03 -.312E+02 0.469E+02 -.110E+03 0.359E+02 -.530E+01 0.849E+00 -.471E+01 -.758E-04 0.150E-03 -.115E-03
-.412E+02 0.109E+03 0.305E+02 0.464E+02 -.109E+03 -.352E+02 -.527E+01 0.829E+00 0.466E+01 -.105E-03 0.235E-03 0.152E-03
0.213E+02 -.136E+03 -.248E+02 -.216E+02 0.142E+03 0.250E+02 0.418E+00 -.593E+01 -.323E+00 -.249E-03 -.107E-02 0.393E-03
0.333E+02 -.478E+03 -.457E+02 -.352E+02 0.477E+03 0.478E+02 0.186E+01 0.138E+01 -.194E+01 -.359E-03 -.335E-02 0.742E-03
-.208E+03 -.757E+03 -.558E+02 0.250E+03 0.771E+03 0.473E+02 -.415E+02 -.140E+02 0.854E+01 0.614E-03 -.315E-02 0.594E-03
-.251E+02 -.752E+03 0.339E+03 0.338E+02 0.771E+03 -.383E+03 -.866E+01 -.186E+02 0.436E+02 -.641E-03 -.381E-02 -.879E-03
0.427E+02 -.788E+03 -.328E+03 -.516E+02 0.804E+03 0.372E+03 0.904E+01 -.160E+02 -.439E+02 0.371E-03 -.275E-02 -.281E-03
0.195E+03 -.743E+03 0.505E+02 -.235E+03 0.754E+03 -.444E+02 0.396E+02 -.111E+02 -.616E+01 -.307E-03 -.351E-02 0.227E-03
0.115E+03 -.838E+03 -.166E+03 -.119E+03 0.851E+03 0.172E+03 0.428E+01 -.126E+02 -.624E+01 -.284E-02 0.197E-02 0.505E-02
-.184E+03 -.724E+03 0.262E+03 0.191E+03 0.723E+03 -.271E+03 -.674E+01 0.158E+01 0.927E+01 0.293E-02 -.216E-02 -.370E-02
-----------------------------------------------------------------------------------------------
-.677E+02 0.594E+01 0.124E+02 0.284E-13 -.171E-11 0.000E+00 0.677E+02 -.588E+01 -.124E+02 -.388E-02 -.452E-01 0.309E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50199 7.78280 0.68353 -0.005214 -0.001789 0.019499
6.50416 9.75767 4.82152 -0.004633 -0.013789 0.005775
0.75455 7.77872 2.09407 -0.006150 0.001868 -0.013279
0.75487 9.70951 3.44833 -0.010682 -0.027376 -0.004097
6.56038 13.69879 4.73514 -0.033207 -0.032881 -0.044300
0.79276 13.61173 3.33232 0.022115 0.006126 0.049463
6.51878 11.62326 0.69991 -0.013402 -0.009365 0.005852
6.47747 5.80880 4.79163 0.000224 0.001611 0.000944
0.76235 11.60987 2.09202 0.027991 0.015911 0.021725
0.72941 5.79025 3.40348 -0.002709 0.007237 -0.003060
2.53953 16.64981 5.72656 -0.023167 -0.199001 0.029921
6.50614 7.79422 6.11925 -0.003903 -0.004532 -0.002626
6.51028 9.72417 10.17669 -0.008516 -0.041587 0.007420
0.75949 7.81063 7.51945 -0.008551 -0.022880 -0.016573
0.76173 9.79026 8.80282 0.006764 -0.017458 0.009686
6.52377 13.62167 10.28819 -0.001850 -0.011744 -0.028327
0.78466 13.71411 8.94223 0.002901 -0.022181 -0.003078
6.51334 11.74940 6.10089 0.001431 0.003036 0.010478
6.47709 5.78839 10.21468 -0.001027 0.021263 0.010765
0.75903 11.78381 7.51533 0.000290 0.026787 0.028315
0.73075 5.81294 8.82955 -0.002919 -0.005599 0.009420
2.66929 7.77687 0.68323 0.007752 0.004607 0.019192
2.67373 9.76012 4.81558 0.006331 0.000820 -0.002481
4.58494 7.78282 2.09481 0.009124 0.002810 -0.015569
4.59176 9.71844 3.44524 0.017460 -0.032610 -0.002935
2.71158 13.67988 4.71219 0.027971 -0.128754 -0.089785
4.64622 13.63438 3.34800 -0.038595 0.004316 0.044222
2.68807 11.59693 0.73083 0.011838 0.032716 -0.048660
2.64547 5.80888 4.79013 0.002462 -0.007535 0.000403
4.61467 11.62562 2.09573 -0.026538 0.025943 0.067808
4.56126 5.79175 3.40371 0.006870 0.019182 -0.008824
2.67184 7.79617 6.11448 0.003876 -0.008556 0.008658
2.67545 9.71689 10.17976 0.012920 -0.012743 0.016102
4.58738 7.79812 7.51463 0.008934 -0.000370 -0.001355
4.59231 9.76963 8.80596 -0.002244 -0.003061 0.002449
2.69318 13.58777 10.32341 -0.037691 0.020222 -0.046276
4.59103 13.66673 8.93262 -0.018261 -0.088626 0.067560
2.67371 11.74516 6.10559 0.009048 0.048392 -0.007144
2.64512 5.78611 10.21587 0.002780 0.005635 0.009068
4.59373 11.75247 7.50738 0.011802 0.029108 0.006827
4.56038 5.80660 8.82951 0.005290 -0.004292 0.004617
4.57569 16.68761 8.05510 -0.174135 -0.114537 -0.032242
2.71104 15.02154 5.66153 0.059261 0.097710 0.019364
0.84819 14.93666 2.29649 -0.000568 -0.001096 0.012726
2.56157 4.50974 5.86433 -0.003358 -0.005267 0.005940
0.64379 4.48063 2.34171 0.000382 -0.001305 0.000640
2.78259 14.91236 0.51871 0.018615 -0.011177 -0.005891
0.95272 15.16488 8.17185 -0.040418 0.042228 -0.016468
2.56054 4.48011 0.44455 -0.002426 -0.008262 -0.000457
0.64630 4.52347 7.74397 -0.003587 -0.001611 -0.003872
6.54414 15.02596 5.71929 -0.006855 0.060484 -0.013171
4.70857 14.94693 2.29974 0.008600 -0.001636 0.004399
6.39205 4.51015 5.86643 0.000670 -0.003227 0.002476
4.47747 4.48260 2.34103 0.000194 0.006396 0.002786
6.60422 14.94630 0.48641 -0.010638 -0.002299 -0.003348
4.54672 15.05395 8.05721 0.012904 0.013148 -0.070186
6.39227 4.48189 0.44331 0.002632 0.006780 -0.004822
4.47736 4.51535 7.74602 -0.001404 -0.005350 -0.000938
0.08432 15.02914 1.64013 -0.007531 0.007473 0.005781
7.15219 4.42624 6.51868 0.003905 0.002286 0.001614
1.40148 4.39027 1.68914 0.004854 0.005583 0.002174
2.00966 15.04180 1.15454 -0.000122 -0.023061 0.001793
0.19904 15.75729 7.98183 -0.033406 -0.043923 0.018699
7.15001 4.39251 1.09622 0.001522 0.006220 -0.002643
1.40725 4.43314 7.09338 0.005105 0.008472 0.000934
7.18349 15.76439 5.61032 -0.047780 -0.057636 0.004027
3.93229 15.04682 1.65812 0.004702 -0.006667 0.016046
3.32168 4.42079 6.51565 0.003852 0.009745 0.001006
5.23505 4.39431 1.68772 -0.000532 0.003875 0.004210
5.83529 15.05190 1.13508 0.007317 0.011592 0.013352
3.31842 4.39249 1.09749 0.001287 0.003875 -0.003046
5.23801 4.42961 7.09428 0.003111 0.002093 0.001568
3.35519 18.37198 7.04678 0.102364 -0.281066 -0.107536
3.42960 17.30949 6.98810 -0.034236 -0.025524 0.094378
6.11140 17.08943 7.77665 -0.082315 0.023530 0.004574
2.81430 17.21378 4.25824 0.077813 0.008571 0.105412
4.29325 17.20107 9.54130 0.074394 0.067879 0.037803
0.94940 16.91112 5.91506 -0.021683 0.103476 -0.063633
3.50150 19.92272 6.90002 0.200194 0.099701 -0.290111
4.45838 19.36394 5.56209 -0.079600 0.421671 0.138859
-----------------------------------------------------------------------------------
total drift: 0.031441 0.023376 -0.031437
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.2392285257 eV
energy without entropy= -444.2092135407 energy(sigma->0) = -444.22922353
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.923 0.056 1.703
2 0.723 0.927 0.061 1.711
3 0.724 0.924 0.057 1.705
4 0.723 0.932 0.062 1.718
5 0.705 0.925 0.165 1.795
6 0.710 0.926 0.152 1.787
7 0.726 0.940 0.059 1.725
8 0.706 0.915 0.148 1.769
9 0.725 0.941 0.060 1.726
10 0.706 0.917 0.148 1.771
11 0.628 0.949 0.478 2.055
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.716
14 0.725 0.924 0.057 1.706
15 0.724 0.923 0.060 1.707
16 0.710 0.928 0.152 1.790
17 0.705 0.924 0.165 1.794
18 0.726 0.920 0.056 1.702
19 0.706 0.916 0.148 1.770
20 0.726 0.915 0.055 1.697
21 0.706 0.915 0.148 1.769
22 0.724 0.924 0.057 1.705
23 0.723 0.926 0.061 1.710
24 0.724 0.923 0.056 1.704
25 0.723 0.931 0.062 1.717
26 0.704 0.917 0.169 1.790
27 0.711 0.920 0.151 1.782
28 0.725 0.943 0.060 1.728
29 0.706 0.915 0.148 1.769
30 0.726 0.938 0.059 1.723
31 0.706 0.916 0.148 1.770
32 0.725 0.926 0.057 1.708
33 0.723 0.931 0.062 1.716
34 0.725 0.926 0.057 1.708
35 0.723 0.924 0.061 1.708
36 0.710 0.929 0.152 1.791
37 0.703 0.920 0.171 1.795
38 0.725 0.920 0.056 1.701
39 0.706 0.917 0.149 1.772
40 0.725 0.918 0.055 1.699
41 0.706 0.915 0.148 1.770
42 0.627 0.953 0.484 2.065
43 1.236 2.974 0.005 4.216
44 1.247 2.935 0.009 4.191
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.937 0.009 4.192
48 1.245 2.943 0.010 4.198
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.188
51 1.244 2.943 0.010 4.197
52 1.247 2.935 0.009 4.191
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.247 2.934 0.009 4.191
56 1.235 2.979 0.005 4.219
57 1.247 2.931 0.009 4.187
58 1.247 2.932 0.009 4.188
59 0.136 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.147 0.006 0.000 0.154
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.145 0.006 0.000 0.151
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 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.137 0.004 0.000 0.142
74 0.961 2.259 0.008 3.228
75 1.472 3.752 0.005 5.229
76 1.475 3.748 0.006 5.229
77 1.474 3.751 0.006 5.231
78 1.471 3.758 0.005 5.233
79 1.500 3.568 0.003 5.071
80 1.503 3.549 0.002 5.054
--------------------------------------------------
tot 61.82 110.38 5.01 177.20
total amount of memory used by VASP MPI-rank0 810226. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9211. 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): 798.983
User time (sec): 797.195
System time (sec): 1.788
Elapsed time (sec): 799.078
Maximum memory used (kb): 1596416.
Average memory used (kb): N/A
Minor page faults: 183467
Major page faults: 0
Voluntary context switches: 8672