./iterations/neb0_image05_iter11_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 10:25:22
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 0.307 0.063- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.849 0.385 0.444- 12 2.35 25 2.35 4 2.36 18 2.37
3 0.099 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 2 2.36 3 2.36 23 2.36
5 0.857 0.541 0.436- 51 1.67 6 2.35 27 2.36 18 2.38
6 0.103 0.537 0.307- 44 1.69 26 2.35 5 2.35 9 2.35
7 0.848 0.459 0.066- 13 2.34 16 2.35 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 0.192- 4 2.34 6 2.35 28 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 29 2.36 8 2.37 3 2.38
11 0.337 0.657 0.523- 78 1.59 76 1.61 43 1.64 74 1.72
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.099 0.309 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.100 0.387 0.813- 13 2.36 33 2.36 14 2.36 20 2.38
16 0.851 0.537 0.949- 55 1.69 17 2.33 7 2.35 37 2.37
17 0.100 0.538 0.826- 48 1.73 16 2.33 36 2.35 20 2.36
18 0.851 0.464 0.562- 2 2.37 20 2.37 40 2.38 5 2.38
19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.100 0.465 0.692- 17 2.36 18 2.37 38 2.38 15 2.38
21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.349 0.385 0.444- 32 2.35 25 2.35 4 2.36 38 2.36
24 0.599 0.307 0.193- 25 2.36 1 2.38 22 2.38 31 2.38
25 0.600 0.384 0.318- 30 2.34 23 2.35 2 2.35 24 2.36
26 0.352 0.539 0.433- 43 1.68 6 2.35 27 2.35 38 2.37
27 0.606 0.540 0.311- 52 1.69 26 2.35 5 2.36 30 2.37
28 0.352 0.458 0.067- 33 2.34 36 2.35 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 10 2.36 31 2.37 32 2.39
30 0.601 0.460 0.197- 25 2.34 7 2.36 28 2.37 27 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.348 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.350 0.384 0.939- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.386 0.812- 13 2.36 33 2.36 34 2.36 40 2.38
36 0.351 0.537 0.951- 47 1.68 28 2.35 17 2.35 37 2.36
37 0.599 0.540 0.823- 56 1.67 36 2.36 16 2.37 40 2.39
38 0.350 0.463 0.562- 23 2.36 26 2.37 40 2.37 20 2.38
39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.464 0.691- 38 2.37 35 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 0.603 0.660 0.743- 75 1.58 77 1.59 56 1.62 74 1.74
43 0.345 0.592 0.524- 11 1.64 26 1.68
44 0.112 0.590 0.211- 59 1.01 6 1.69
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 0.362 0.589 0.046- 62 1.01 36 1.68
48 0.118 0.601 0.762- 63 0.95 17 1.73
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.714- 65 1.01 21 1.69
51 0.857 0.594 0.530- 66 0.98 5 1.67
52 0.616 0.590 0.209- 67 1.01 27 1.69
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 0.044- 70 1.01 16 1.69
56 0.592 0.596 0.742- 42 1.62 37 1.67
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.179 0.715- 72 1.01 41 1.69
59 0.012 0.594 0.151- 44 1.01
60 0.933 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.262 0.594 0.107- 47 1.01
63 0.056 0.627 0.719- 48 0.95
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.175 0.654- 50 1.01
66 0.947 0.621 0.527- 51 0.98
67 0.514 0.594 0.151- 52 1.01
68 0.433 0.175 0.601- 45 1.00
69 0.683 0.174 0.156- 54 1.00
70 0.763 0.594 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.444 0.746 0.648- 79 1.02
74 0.464 0.687 0.633- 11 1.72 42 1.74
75 0.800 0.677 0.721- 42 1.58
76 0.337 0.681 0.386- 11 1.61
77 0.550 0.681 0.876- 42 1.59
78 0.140 0.667 0.563- 11 1.59
79 0.431 0.785 0.664- 73 1.02
80 0.566 0.728 0.511-
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)
0.848670340 0.307355780 0.062929460
0.849174120 0.385216050 0.444487840
0.098555980 0.307198880 0.192717120
0.098844510 0.383284650 0.317787550
0.857290080 0.541453430 0.436211720
0.103024590 0.537372630 0.306764340
0.847813400 0.458637680 0.066000130
0.845028680 0.229471200 0.442066910
0.099196950 0.458394150 0.192409850
0.094923330 0.228742850 0.313989590
0.336608290 0.656705810 0.523464110
0.848967250 0.307848380 0.564705460
0.849252060 0.383945940 0.938993840
0.098764130 0.308563190 0.693992810
0.099834180 0.386875370 0.812577740
0.851093090 0.537017840 0.949426800
0.099576390 0.538388140 0.826076820
0.850674350 0.464117030 0.561577450
0.845054870 0.228704970 0.942606190
0.099935990 0.465190480 0.691502580
0.095142290 0.229706310 0.815004070
0.348616120 0.307353610 0.063032410
0.349442400 0.384725450 0.443830670
0.598709850 0.307452680 0.192635310
0.599631470 0.383597620 0.317766830
0.352335490 0.538668310 0.432898230
0.606116400 0.539754050 0.310701410
0.351690350 0.458456960 0.067402110
0.344933950 0.229206210 0.441933830
0.600782770 0.459886610 0.196661900
0.595017580 0.228952840 0.314010150
0.348417160 0.307541820 0.564649150
0.350039110 0.384007240 0.939397090
0.598663120 0.308094680 0.693314540
0.599585160 0.386063730 0.812239080
0.350679650 0.536738600 0.951220570
0.598867110 0.540013130 0.822649740
0.350370730 0.463111410 0.562298070
0.345066230 0.228707150 0.942721560
0.600593340 0.464374260 0.691387850
0.595000400 0.229461600 0.814925140
0.603485010 0.659936560 0.743404740
0.344963150 0.592160310 0.524328270
0.112473470 0.589633450 0.210738190
0.334052080 0.177896180 0.540923520
0.083839940 0.177090040 0.215993270
0.362338630 0.589187020 0.046473120
0.118428790 0.600622320 0.762200750
0.333984670 0.177193590 0.041080760
0.084190980 0.178998180 0.714401510
0.857258240 0.593813520 0.529627650
0.615710110 0.590171560 0.209458950
0.833918210 0.178250150 0.541289950
0.584175710 0.177328590 0.215883810
0.862168250 0.589739400 0.044051240
0.592487520 0.595990250 0.742060780
0.834104310 0.177203010 0.040991610
0.583987060 0.178640620 0.714643750
0.012380060 0.593743230 0.150550740
0.933134220 0.174938530 0.601478980
0.182825570 0.173534850 0.155850560
0.262237670 0.593666340 0.106530310
0.055969960 0.627250340 0.718529520
0.933017370 0.173674450 0.101226540
0.183594910 0.175357580 0.654479680
0.947231100 0.621344700 0.527075560
0.513746440 0.594273320 0.150543950
0.433105660 0.174542260 0.601194650
0.683110550 0.173759490 0.155683370
0.762774060 0.593692490 0.105054640
0.433005520 0.173677740 0.101209490
0.683309840 0.175192560 0.654570650
0.444422450 0.746009320 0.647660960
0.464498980 0.686934560 0.633267530
0.799983030 0.676648240 0.720910610
0.337234500 0.680709480 0.385774760
0.549983920 0.680707230 0.876142660
0.139757550 0.666797520 0.563458010
0.431241430 0.785486330 0.663987620
0.565928500 0.728280310 0.510550640
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)
0.84867034 0.30735578 0.06292946
0.84917412 0.38521605 0.44448784
0.09855598 0.30719888 0.19271712
0.09884451 0.38328465 0.31778755
0.85729008 0.54145343 0.43621172
0.10302459 0.53737263 0.30676434
0.84781340 0.45863768 0.06600013
0.84502868 0.22947120 0.44206691
0.09919695 0.45839415 0.19240985
0.09492333 0.22874285 0.31398959
0.33660829 0.65670581 0.52346411
0.84896725 0.30784838 0.56470546
0.84925206 0.38394594 0.93899384
0.09876413 0.30856319 0.69399281
0.09983418 0.38687537 0.81257774
0.85109309 0.53701784 0.94942680
0.09957639 0.53838814 0.82607682
0.85067435 0.46411703 0.56157745
0.84505487 0.22870497 0.94260619
0.09993599 0.46519048 0.69150258
0.09514229 0.22970631 0.81500407
0.34861612 0.30735361 0.06303241
0.34944240 0.38472545 0.44383067
0.59870985 0.30745268 0.19263531
0.59963147 0.38359762 0.31776683
0.35233549 0.53866831 0.43289823
0.60611640 0.53975405 0.31070141
0.35169035 0.45845696 0.06740211
0.34493395 0.22920621 0.44193383
0.60078277 0.45988661 0.19666190
0.59501758 0.22895284 0.31401015
0.34841716 0.30754182 0.56464915
0.35003911 0.38400724 0.93939709
0.59866312 0.30809468 0.69331454
0.59958516 0.38606373 0.81223908
0.35067965 0.53673860 0.95122057
0.59886711 0.54001313 0.82264974
0.35037073 0.46311141 0.56229807
0.34506623 0.22870715 0.94272156
0.60059334 0.46437426 0.69138785
0.59500040 0.22946160 0.81492514
0.60348501 0.65993656 0.74340474
0.34496315 0.59216031 0.52432827
0.11247347 0.58963345 0.21073819
0.33405208 0.17789618 0.54092352
0.08383994 0.17709004 0.21599327
0.36233863 0.58918702 0.04647312
0.11842879 0.60062232 0.76220075
0.33398467 0.17719359 0.04108076
0.08419098 0.17899818 0.71440151
0.85725824 0.59381352 0.52962765
0.61571011 0.59017156 0.20945895
0.83391821 0.17825015 0.54128995
0.58417571 0.17732859 0.21588381
0.86216825 0.58973940 0.04405124
0.59248752 0.59599025 0.74206078
0.83410431 0.17720301 0.04099161
0.58398706 0.17864062 0.71464375
0.01238006 0.59374323 0.15055074
0.93313422 0.17493853 0.60147898
0.18282557 0.17353485 0.15585056
0.26223767 0.59366634 0.10653031
0.05596996 0.62725034 0.71852952
0.93301737 0.17367445 0.10122654
0.18359491 0.17535758 0.65447968
0.94723110 0.62134470 0.52707556
0.51374644 0.59427332 0.15054395
0.43310566 0.17454226 0.60119465
0.68311055 0.17375949 0.15568337
0.76277406 0.59369249 0.10505464
0.43300552 0.17367774 0.10120949
0.68330984 0.17519256 0.65457065
0.44442245 0.74600932 0.64766096
0.46449898 0.68693456 0.63326753
0.79998303 0.67664824 0.72091061
0.33723450 0.68070948 0.38577476
0.54998392 0.68070723 0.87614266
0.13975755 0.66679752 0.56345801
0.43124143 0.78548633 0.66398762
0.56592850 0.72828031 0.51055064
position of ions in cartesian coordinates (Angst):
6.50344568 7.78415396 0.68198292
6.50730620 9.75605873 4.81703029
0.75524433 7.78018027 2.08852554
0.75745536 9.70714370 3.44394630
6.56949961 13.71295786 4.72733982
0.78948774 13.60960670 3.32448491
6.49687887 11.61554961 0.71526057
6.47553928 5.81163351 4.79079404
0.76015615 11.60938192 2.08519557
0.72740697 5.79318717 3.40278682
2.57946299 16.63186269 5.67291666
6.50572093 7.79662964 6.11985989
6.50790346 9.72389167 10.17612038
0.75683940 7.81473306 7.52098052
0.76503930 9.79808300 8.80611624
6.52201146 13.60062122 10.28918508
0.76306383 13.63532571 8.95240928
6.51880261 11.75432073 6.08596084
6.47573997 5.79222781 10.21526836
0.76581948 11.78150713 7.49399325
0.72908488 5.81758795 8.83241101
2.67148019 7.78409900 0.68309862
2.67781206 9.74363369 4.80990837
4.58797345 7.78660806 2.08763894
4.59503592 9.71507004 3.44372176
2.69998209 13.64242135 4.69143067
4.64473058 13.66991902 3.36715196
2.69503832 11.61097266 0.73045419
2.64326335 5.80492232 4.78935182
4.60385844 11.64718026 2.13127614
4.55967922 5.79850542 3.40300964
2.66995554 7.78886564 6.11924965
2.68238470 9.72544416 10.18049051
4.58761535 7.80286748 7.51362993
4.59468104 9.77752724 8.80244609
2.68729323 13.59354913 10.30862463
4.58917855 13.67648053 8.91526912
2.68492594 11.72885219 6.09377038
2.64427703 5.79228302 10.21651865
4.60240682 11.76083538 7.49274989
4.55954757 5.81139037 8.83155562
4.62456598 16.71368531 8.05647045
2.64348711 14.99717044 5.68228179
0.86189545 14.93317468 2.28382456
2.55987449 4.50543423 5.86212883
0.64247384 4.48501777 2.34077523
2.77663716 14.92186831 0.50364128
0.90753166 15.21148100 8.26016770
2.55935792 4.48764030 0.44520288
0.64516390 4.53334371 7.74215491
6.56925562 15.03903997 5.73971255
4.71824814 14.94680296 2.26996110
6.39039864 4.51439895 5.86609992
4.47659688 4.49105934 2.33958898
6.60688152 14.93585799 0.47739474
4.54029111 15.09416827 8.04190561
6.39182474 4.48787887 0.44423674
4.47515124 4.52428807 7.74478013
0.09486964 15.03725979 1.63155751
7.15070084 4.43052820 6.51838409
1.40101063 4.39497832 1.68899304
2.00955349 15.03531246 1.15449667
0.42890340 15.88586756 7.78689123
7.14980541 4.39851386 1.09701833
1.40690615 4.44114114 7.09276646
7.25872664 15.73630014 5.71205488
3.93689034 15.05068496 1.63148393
3.31893198 4.42049219 6.51530273
5.23474446 4.40066760 1.68718116
5.84521390 15.03597474 1.13850445
3.31816460 4.39859718 1.09683356
5.23627163 4.43696181 7.09375232
3.40565368 18.89358124 7.01887022
3.55950213 17.39744205 6.86288487
6.13034996 17.13692866 7.81269572
2.58426170 17.23978443 4.18074138
4.21458178 17.23972745 9.49498580
1.07097608 16.88744735 6.10634095
3.30464620 19.89338389 7.19580647
4.33676669 18.44457279 5.53297003
--------------------------------------------------------------------------------------------------------
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 810213. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9198. 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 2350
Maximum index for augmentation-charges 4216 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2092677E+04 (-0.1160869E+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 = 23060.90039798
-Hartree energ DENC = -37243.20376171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.90971419
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00994033
eigenvalues EBANDS = -535.02657668
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2092.67706699 eV
energy without entropy = 2092.66712667 energy(sigma->0) = 2092.67375355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.2229208E+04 (-0.2133401E+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 = 23060.90039798
-Hartree energ DENC = -37243.20376171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.90971419
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00365925
eigenvalues EBANDS = -2764.22793319
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.53057059 eV
energy without entropy = -136.53422984 energy(sigma->0) = -136.53179034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.3265531E+03 (-0.3216640E+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 = 23060.90039798
-Hartree energ DENC = -37243.20376171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.90971419
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03129705
eigenvalues EBANDS = -3090.74609293
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -463.08368663 eV
energy without entropy = -463.05238958 energy(sigma->0) = -463.07325428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1306977E+02 (-0.1302016E+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 = 23060.90039798
-Hartree energ DENC = -37243.20376171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.90971419
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03056637
eigenvalues EBANDS = -3103.81659120
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.15345422 eV
energy without entropy = -476.12288785 energy(sigma->0) = -476.14326543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.4757379E+00 (-0.4755024E+00)
number of electron 325.9999722 magnetization
augmentation part 12.2625529 magnetization
Broyden mixing:
rms(total) = 0.42937E+01 rms(broyden)= 0.42904E+01
rms(prec ) = 0.44952E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23060.90039798
-Hartree energ DENC = -37243.20376171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.90971419
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03067136
eigenvalues EBANDS = -3104.29222414
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.62919215 eV
energy without entropy = -476.59852079 energy(sigma->0) = -476.61896836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.2774721E+02 (-0.1503658E+02)
number of electron 325.9999767 magnetization
augmentation part 8.6287814 magnetization
Broyden mixing:
rms(total) = 0.34440E+01 rms(broyden)= 0.34416E+01
rms(prec ) = 0.36879E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6626
0.6626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23060.90039798
-Hartree energ DENC = -37645.86862296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.58099085
PAW double counting = 19892.47193814 -19223.73705836
entropy T*S EENTRO = 0.01063448
eigenvalues EBANDS = -2694.12213649
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.88198216 eV
energy without entropy = -448.89261665 energy(sigma->0) = -448.88552699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2012
total energy-change (2. order) :-0.1664415E+01 (-0.1678447E+02)
number of electron 325.9999758 magnetization
augmentation part 9.4213477 magnetization
Broyden mixing:
rms(total) = 0.19336E+01 rms(broyden)= 0.19311E+01
rms(prec ) = 0.20640E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8197
1.1817 0.4578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23060.90039798
-Hartree energ DENC = -37665.31408168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.00273447
PAW double counting = 24524.84929729 -23854.97584369
entropy T*S EENTRO = -0.01276422
eigenvalues EBANDS = -2677.87801186
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -450.54639751 eV
energy without entropy = -450.53363329 energy(sigma->0) = -450.54214277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.5006576E+01 (-0.1028740E+01)
number of electron 325.9999755 magnetization
augmentation part 9.1715647 magnetization
Broyden mixing:
rms(total) = 0.11907E+01 rms(broyden)= 0.11885E+01
rms(prec ) = 0.12476E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8909
1.2553 0.9576 0.4598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23060.90039798
-Hartree energ DENC = -37708.71444952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.22087776
PAW double counting = 29649.72205380 -28980.34515860
entropy T*S EENTRO = 0.02088356
eigenvalues EBANDS = -2633.22630078
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.53982158 eV
energy without entropy = -445.56070514 energy(sigma->0) = -445.54678277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.5167309E+00 (-0.2523459E+01)
number of electron 325.9999758 magnetization
augmentation part 9.4078251 magnetization
Broyden mixing:
rms(total) = 0.86239E+00 rms(broyden)= 0.85989E+00
rms(prec ) = 0.10008E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9844
1.9912 0.9228 0.6402 0.3835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23060.90039798
-Hartree energ DENC = -37725.20523382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.35633043
PAW double counting = 32108.98106698 -31440.07938985
entropy T*S EENTRO = -0.02435633
eigenvalues EBANDS = -2617.83378028
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.02309068 eV
energy without entropy = -444.99873435 energy(sigma->0) = -445.01497190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.7370666E+00 (-0.1427568E+01)
number of electron 325.9999752 magnetization
augmentation part 8.9940352 magnetization
Broyden mixing:
rms(total) = 0.10642E+01 rms(broyden)= 0.10584E+01
rms(prec ) = 0.11133E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7938
1.9842 0.9242 0.6308 0.3860 0.0440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23060.90039798
-Hartree energ DENC = -37742.29972428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.50063163
PAW double counting = 34998.36169095 -34329.51631772
entropy T*S EENTRO = 0.01903473
eigenvalues EBANDS = -2604.60774481
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76015732 eV
energy without entropy = -445.77919204 energy(sigma->0) = -445.76650222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.4225546E+00 (-0.9645112E-01)
number of electron 325.9999753 magnetization
augmentation part 8.9776054 magnetization
Broyden mixing:
rms(total) = 0.98684E+00 rms(broyden)= 0.98670E+00
rms(prec ) = 0.10385E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7750
1.8266 0.9032 0.6727 0.3944 0.4266 0.4266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23060.90039798
-Hartree energ DENC = -37742.62941885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.48751828
PAW double counting = 34955.74013679 -34286.81772068
entropy T*S EENTRO = 0.00464156
eigenvalues EBANDS = -2603.90503198
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.33760270 eV
energy without entropy = -445.34224426 energy(sigma->0) = -445.33914989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2296
total energy-change (2. order) : 0.8215530E+00 (-0.6482705E-01)
number of electron 325.9999753 magnetization
augmentation part 9.0404598 magnetization
Broyden mixing:
rms(total) = 0.65157E+00 rms(broyden)= 0.65141E+00
rms(prec ) = 0.68882E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9948
1.8516 1.8516 1.1100 0.6248 0.6248 0.5158 0.3850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23060.90039798
-Hartree energ DENC = -37741.37991319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.14147035
PAW double counting = 34290.27969149 -33621.15221996
entropy T*S EENTRO = 0.01294102
eigenvalues EBANDS = -2604.20029163
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.51604974 eV
energy without entropy = -444.52899076 energy(sigma->0) = -444.52036341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.6534126E+00 (-0.1220107E+01)
number of electron 325.9999757 magnetization
augmentation part 9.5210318 magnetization
Broyden mixing:
rms(total) = 0.10871E+01 rms(broyden)= 0.10811E+01
rms(prec ) = 0.12041E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9103
2.2621 1.2169 1.2169 0.5730 0.5730 0.6203 0.4745 0.3457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23060.90039798
-Hartree energ DENC = -37749.99953850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.79104060
PAW double counting = 33791.44030566 -33121.84618481
entropy T*S EENTRO = 0.00285162
eigenvalues EBANDS = -2597.34020906
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.16946231 eV
energy without entropy = -445.17231393 energy(sigma->0) = -445.17041285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.7690823E+00 (-0.7212727E-01)
number of electron 325.9999756 magnetization
augmentation part 9.3310296 magnetization
Broyden mixing:
rms(total) = 0.60026E+00 rms(broyden)= 0.59987E+00
rms(prec ) = 0.64899E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8749
2.2701 1.4147 0.6219 0.6219 0.8621 0.6664 0.6664 0.4030 0.3482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23060.90039798
-Hartree energ DENC = -37749.22066533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.04425419
PAW double counting = 34062.23890227 -33392.72118629
entropy T*S EENTRO = -0.06271294
eigenvalues EBANDS = -2597.46124405
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40037996 eV
energy without entropy = -444.33766702 energy(sigma->0) = -444.37947565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.1645224E+00 (-0.1170865E+00)
number of electron 325.9999755 magnetization
augmentation part 9.1698861 magnetization
Broyden mixing:
rms(total) = 0.22072E+00 rms(broyden)= 0.21687E+00
rms(prec ) = 0.23121E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8982
2.3897 1.4774 0.9582 0.7762 0.7762 0.5691 0.5691 0.6036 0.4966 0.3664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23060.90039798
-Hartree energ DENC = -37747.87487058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.16793006
PAW double counting = 34390.28930777 -33720.80827779
entropy T*S EENTRO = -0.02753325
eigenvalues EBANDS = -2598.76468600
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.23585761 eV
energy without entropy = -444.20832436 energy(sigma->0) = -444.22667986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.9691513E-02 (-0.1408632E-01)
number of electron 325.9999755 magnetization
augmentation part 9.1462780 magnetization
Broyden mixing:
rms(total) = 0.11734E+00 rms(broyden)= 0.11655E+00
rms(prec ) = 0.12754E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9293
2.4799 1.5589 0.8652 0.8652 0.9369 0.9369 0.5897 0.5897 0.6011 0.4365
0.3624
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23060.90039798
-Hartree energ DENC = -37747.84421791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27745416
PAW double counting = 34540.54393040 -33871.06561393
entropy T*S EENTRO = -0.02739888
eigenvalues EBANDS = -2598.89259212
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.22616609 eV
energy without entropy = -444.19876721 energy(sigma->0) = -444.21703313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.6927201E-02 (-0.4157946E-02)
number of electron 325.9999755 magnetization
augmentation part 9.1581281 magnetization
Broyden mixing:
rms(total) = 0.67845E-01 rms(broyden)= 0.67767E-01
rms(prec ) = 0.74779E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9387
2.5217 1.6993 1.1361 0.8966 0.8966 0.7595 0.7595 0.5943 0.5943 0.5774
0.4645 0.3640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23060.90039798
-Hartree energ DENC = -37747.55943271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32767046
PAW double counting = 34566.61483686 -33897.09539585
entropy T*S EENTRO = -0.02612347
eigenvalues EBANDS = -2599.26306636
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.21923889 eV
energy without entropy = -444.19311543 energy(sigma->0) = -444.21053107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2296
total energy-change (2. order) : 0.2983685E-02 (-0.1465459E-02)
number of electron 325.9999755 magnetization
augmentation part 9.1700186 magnetization
Broyden mixing:
rms(total) = 0.42073E-01 rms(broyden)= 0.42018E-01
rms(prec ) = 0.44930E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0180
2.6660 1.6641 1.6641 1.0337 1.0337 0.8557 0.8557 0.8678 0.5917 0.5917
0.5943 0.4515 0.3636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23060.90039798
-Hartree energ DENC = -37747.77820646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.36526017
PAW double counting = 34578.24095713 -33908.70888377
entropy T*S EENTRO = -0.02237203
eigenvalues EBANDS = -2599.09528243
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.21625521 eV
energy without entropy = -444.19388318 energy(sigma->0) = -444.20879787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.2566965E-02 (-0.9282297E-03)
number of electron 325.9999755 magnetization
augmentation part 9.1775467 magnetization
Broyden mixing:
rms(total) = 0.27575E-01 rms(broyden)= 0.27487E-01
rms(prec ) = 0.29724E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0437
2.7576 2.2878 0.8696 0.8696 1.2855 1.0986 1.0986 0.8803 0.8803 0.5908
0.5908 0.5855 0.3636 0.4532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23060.90039798
-Hartree energ DENC = -37747.79575914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.42164889
PAW double counting = 34628.15157995 -33958.60354078
entropy T*S EENTRO = -0.01986211
eigenvalues EBANDS = -2599.15516116
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.21882217 eV
energy without entropy = -444.19896006 energy(sigma->0) = -444.21220147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1930158E-02 (-0.3576501E-03)
number of electron 325.9999755 magnetization
augmentation part 9.1753841 magnetization
Broyden mixing:
rms(total) = 0.15500E-01 rms(broyden)= 0.15490E-01
rms(prec ) = 0.17252E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9941
2.7901 2.2586 1.5605 0.8765 0.8765 0.9145 0.9145 0.9030 0.9030 0.5906
0.5906 0.5798 0.4556 0.3637 0.3337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23060.90039798
-Hartree energ DENC = -37747.47062012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.43695669
PAW double counting = 34661.58819603 -33992.03710685
entropy T*S EENTRO = -0.01995241
eigenvalues EBANDS = -2599.50049786
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.22075233 eV
energy without entropy = -444.20079992 energy(sigma->0) = -444.21410153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.3999978E-03 (-0.6498283E-04)
number of electron 325.9999755 magnetization
augmentation part 9.1749454 magnetization
Broyden mixing:
rms(total) = 0.12671E-01 rms(broyden)= 0.12662E-01
rms(prec ) = 0.14134E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0345
2.8505 2.0781 2.0781 0.8780 0.8780 0.8196 0.8196 0.9248 0.9248 0.8566
0.8566 0.5916 0.5916 0.5876 0.4528 0.3636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23060.90039798
-Hartree energ DENC = -37747.38673667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.44257369
PAW double counting = 34670.70199191 -34001.15278582
entropy T*S EENTRO = -0.02021003
eigenvalues EBANDS = -2599.58825759
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.22115233 eV
energy without entropy = -444.20094230 energy(sigma->0) = -444.21441565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.1018450E-02 (-0.3281478E-04)
number of electron 325.9999755 magnetization
augmentation part 9.1746940 magnetization
Broyden mixing:
rms(total) = 0.90189E-02 rms(broyden)= 0.90142E-02
rms(prec ) = 0.10652E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1005
3.1275 2.3454 2.0844 1.2142 1.2142 1.1973 0.8711 0.8711 0.5909 0.5909
0.8675 0.8675 0.3636 0.4526 0.5895 0.7305 0.7305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23060.90039798
-Hartree energ DENC = -37747.42595466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.45982170
PAW double counting = 34686.82240028 -34017.27888507
entropy T*S EENTRO = -0.01997921
eigenvalues EBANDS = -2599.56184599
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.22217078 eV
energy without entropy = -444.20219157 energy(sigma->0) = -444.21551104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2216
total energy-change (2. order) :-0.2100698E-02 (-0.1094283E-03)
number of electron 325.9999755 magnetization
augmentation part 9.1721484 magnetization
Broyden mixing:
rms(total) = 0.58123E-02 rms(broyden)= 0.57978E-02
rms(prec ) = 0.64729E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1281
3.3469 2.5764 1.5941 1.5941 1.4502 0.8635 0.8635 1.0046 1.0046 0.9211
0.9211 0.5910 0.5910 0.7899 0.7899 0.5880 0.3636 0.4527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23060.90039798
-Hartree energ DENC = -37746.95425397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.46673512
PAW double counting = 34703.13172919 -34033.59200176
entropy T*S EENTRO = -0.02045248
eigenvalues EBANDS = -2600.03829977
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.22427148 eV
energy without entropy = -444.20381900 energy(sigma->0) = -444.21745399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.9217399E-03 (-0.3946816E-04)
number of electron 325.9999755 magnetization
augmentation part 9.1744569 magnetization
Broyden mixing:
rms(total) = 0.46408E-02 rms(broyden)= 0.46343E-02
rms(prec ) = 0.51331E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1810
4.0187 2.5141 2.1031 1.5089 1.5089 0.8717 0.8717 1.0086 1.0086 1.0137
1.0137 0.5910 0.5910 0.7962 0.7962 0.8188 0.5882 0.3636 0.4526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23060.90039798
-Hartree energ DENC = -37746.56310599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.45740668
PAW double counting = 34691.49801607 -34021.95545781
entropy T*S EENTRO = -0.02028938
eigenvalues EBANDS = -2600.42403498
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.22519322 eV
energy without entropy = -444.20490384 energy(sigma->0) = -444.21843009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.7719128E-03 (-0.1500279E-04)
number of electron 325.9999755 magnetization
augmentation part 9.1753335 magnetization
Broyden mixing:
rms(total) = 0.45667E-02 rms(broyden)= 0.45647E-02
rms(prec ) = 0.50077E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2319
4.6447 2.4684 2.4684 1.6722 1.6722 1.2075 0.8703 0.8703 0.9685 0.9685
0.5910 0.5910 0.9200 0.9200 0.8288 0.8288 0.3636 0.4526 0.5879 0.7428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23060.90039798
-Hartree energ DENC = -37746.30204591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.45737504
PAW double counting = 34693.52738520 -34023.98471680
entropy T*S EENTRO = -0.02014274
eigenvalues EBANDS = -2600.68609209
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.22596513 eV
energy without entropy = -444.20582239 energy(sigma->0) = -444.21925088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.3938282E-03 (-0.9641727E-05)
number of electron 325.9999755 magnetization
augmentation part 9.1743722 magnetization
Broyden mixing:
rms(total) = 0.30891E-02 rms(broyden)= 0.30816E-02
rms(prec ) = 0.32764E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2542
4.6659 2.6105 2.6105 1.7123 1.7123 1.4990 0.8695 0.8695 0.9715 0.9715
0.9961 0.9961 0.5910 0.5910 0.8171 0.8171 0.8165 0.8165 0.3636 0.4526
0.5880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23060.90039798
-Hartree energ DENC = -37746.09264139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.45733021
PAW double counting = 34699.03581082 -34029.49351899
entropy T*S EENTRO = -0.02032691
eigenvalues EBANDS = -2600.89528488
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.22635896 eV
energy without entropy = -444.20603205 energy(sigma->0) = -444.21958332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) :-0.2271043E-03 (-0.3529563E-05)
number of electron 325.9999755 magnetization
augmentation part 9.1741142 magnetization
Broyden mixing:
rms(total) = 0.22616E-02 rms(broyden)= 0.22574E-02
rms(prec ) = 0.23840E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2773
5.2278 2.5462 2.5462 1.5365 1.5365 1.4975 1.4975 0.8694 0.8694 0.9997
0.9997 0.5910 0.5910 0.9099 0.9099 0.3636 0.4526 0.5880 0.8573 0.8573
0.9265 0.9265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23060.90039798
-Hartree energ DENC = -37745.89648569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.45382835
PAW double counting = 34697.22260641 -34027.68062393
entropy T*S EENTRO = -0.02043475
eigenvalues EBANDS = -2601.08774864
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.22658606 eV
energy without entropy = -444.20615132 energy(sigma->0) = -444.21977448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1432
total energy-change (2. order) :-0.1342937E-03 (-0.2077829E-05)
number of electron 325.9999755 magnetization
augmentation part 9.1741778 magnetization
Broyden mixing:
rms(total) = 0.17758E-02 rms(broyden)= 0.17755E-02
rms(prec ) = 0.18566E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3319
5.7953 2.7032 2.5902 2.1271 1.6883 1.6883 0.8690 0.8690 1.2128 1.2128
0.5910 0.5910 1.0195 1.0195 0.9506 0.9506 0.3636 0.4526 0.8496 0.8496
0.5880 0.8261 0.8261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23060.90039798
-Hartree energ DENC = -37745.76237982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.45269456
PAW double counting = 34694.69298404 -34025.15135484
entropy T*S EENTRO = -0.02042514
eigenvalues EBANDS = -2601.22051134
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.22672036 eV
energy without entropy = -444.20629522 energy(sigma->0) = -444.21991198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1336
total energy-change (2. order) :-0.8580991E-04 (-0.1435840E-05)
number of electron 325.9999755 magnetization
augmentation part 9.1741546 magnetization
Broyden mixing:
rms(total) = 0.11046E-02 rms(broyden)= 0.11043E-02
rms(prec ) = 0.11578E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3890
6.8643 3.0764 2.4293 2.4293 1.6071 1.6071 1.4833 0.8692 0.8692 1.0068
1.0068 1.1231 1.1231 0.5910 0.5910 0.9081 0.9081 0.3636 0.4526 0.5880
0.8480 0.8480 0.8709 0.8709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23060.90039798
-Hartree energ DENC = -37745.63435408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.45155735
PAW double counting = 34693.49083390 -34023.94956937
entropy T*S EENTRO = -0.02047549
eigenvalues EBANDS = -2601.34707066
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.22680617 eV
energy without entropy = -444.20633068 energy(sigma->0) = -444.21998101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.2644686E-04 (-0.9647384E-06)
number of electron 325.9999755 magnetization
augmentation part 9.1741944 magnetization
Broyden mixing:
rms(total) = 0.62796E-03 rms(broyden)= 0.62722E-03
rms(prec ) = 0.65415E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3830
7.0696 3.1340 2.4528 2.4528 1.5795 1.5795 1.5011 1.3319 1.3319 0.8693
0.8693 1.0082 1.0082 0.5910 0.5910 0.9111 0.9111 0.8349 0.8349 0.8305
0.8305 0.3636 0.4526 0.5880 0.6469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23060.90039798
-Hartree energ DENC = -37745.58241478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.45158920
PAW double counting = 34693.55774361 -34024.01658882
entropy T*S EENTRO = -0.02045824
eigenvalues EBANDS = -2601.39897577
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.22683261 eV
energy without entropy = -444.20637438 energy(sigma->0) = -444.22001320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.7275641E-05 (-0.4752370E-06)
number of electron 325.9999755 magnetization
augmentation part 9.1741944 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23060.90039798
-Hartree energ DENC = -37745.56002917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.45122956
PAW double counting = 34693.24315396 -34023.70168102
entropy T*S EENTRO = -0.02044817
eigenvalues EBANDS = -2601.42133722
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.22683989 eV
energy without entropy = -444.20639172 energy(sigma->0) = -444.22002383
--------------------------------------------------------------------------------------------------------
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 -89.7441 2 -89.7858 3 -89.7418 4 -89.7606 5 -89.9302
6 -89.9070 7 -89.6108 8 -90.0816 9 -89.6225 10 -90.0742
11 -90.9058 12 -89.7154 13 -89.7697 14 -89.7293 15 -89.8275
16 -89.8698 17 -89.9559 18 -89.7471 19 -90.0688 20 -89.7723
21 -90.0793 22 -89.7418 23 -89.8000 24 -89.7458 25 -89.7508
26 -90.0714 27 -89.9408 28 -89.5983 29 -90.0844 30 -89.6212
31 -90.0774 32 -89.7192 33 -89.7709 34 -89.7242 35 -89.8170
36 -89.8604 37 -90.0862 38 -89.7867 39 -90.0684 40 -89.7952
41 -90.0803 42 -90.8450 43 -76.7317 44 -76.7212 45 -76.8680
46 -76.8707 47 -76.6236 48 -75.9884 49 -76.8704 50 -76.8713
51 -76.4441 52 -76.7164 53 -76.8639 54 -76.8700 55 -76.6562
56 -76.7929 57 -76.8716 58 -76.8657 59 -39.8893 60 -40.1745
61 -40.2058 62 -39.7986 63 -40.3963 64 -40.2029 65 -40.1782
66 -40.3452 67 -39.8277 68 -40.1828 69 -40.2020 70 -39.8117
71 -40.2048 72 -40.1724 73 -37.3859 74 -69.7359 75 -81.0833
76 -80.6227 77 -80.8773 78 -81.3350 79 -77.4525 80 -79.3147
E-fermi : -0.7088 XC(G=0): -5.5296 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6884 2.00000
2 -25.4785 2.00000
3 -24.9212 2.00000
4 -24.6758 2.00000
5 -22.4642 2.00000
6 -21.6088 2.00000
7 -21.5656 2.00000
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14 -20.9282 2.00000
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17 -20.7080 2.00000
18 -20.6797 2.00000
19 -20.6389 2.00000
20 -20.5782 2.00000
21 -20.3163 2.00000
22 -20.0977 2.00000
23 -16.1110 2.00000
24 -12.2801 2.00000
25 -11.6113 2.00000
26 -11.2960 2.00000
27 -11.2006 2.00000
28 -10.9072 2.00000
29 -10.8740 2.00000
30 -10.6484 2.00000
31 -10.5790 2.00000
32 -10.3977 2.00000
33 -10.3845 2.00000
34 -10.2440 2.00000
35 -10.2325 2.00000
36 -10.1379 2.00000
37 -10.1262 2.00000
38 -10.0060 2.00000
39 -9.9560 2.00000
40 -9.9451 2.00000
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48 -9.0580 2.00000
49 -8.9939 2.00000
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51 -8.7872 2.00000
52 -8.6545 2.00000
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55 -8.3044 2.00000
56 -8.2306 2.00000
57 -8.0772 2.00000
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60 -7.7080 2.00000
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63 -7.5383 2.00000
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65 -7.3586 2.00000
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69 -6.9774 2.00000
70 -6.8894 2.00000
71 -6.8620 2.00000
72 -6.7976 2.00000
73 -6.7461 2.00000
74 -6.6752 2.00000
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78 -6.3114 2.00000
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80 -6.2003 2.00000
81 -6.0975 2.00000
82 -6.0310 2.00000
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84 -5.7912 2.00000
85 -5.7577 2.00000
86 -5.7185 2.00000
87 -5.6333 2.00000
88 -5.6102 2.00000
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92 -5.3865 2.00000
93 -5.3361 2.00000
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95 -5.1060 2.00000
96 -5.0629 2.00000
97 -4.9442 2.00000
98 -4.9022 2.00000
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100 -4.8918 2.00000
101 -4.8875 2.00000
102 -4.7367 2.00000
103 -4.7085 2.00000
104 -4.6947 2.00000
105 -4.6224 2.00000
106 -4.5904 2.00000
107 -4.5668 2.00000
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110 -4.4910 2.00000
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114 -4.3208 2.00000
115 -4.3018 2.00000
116 -4.2897 2.00000
117 -4.1774 2.00000
118 -4.0928 2.00000
119 -4.0464 2.00000
120 -4.0200 2.00000
121 -4.0045 2.00000
122 -3.8743 2.00000
123 -3.7871 2.00000
124 -3.6847 2.00000
125 -3.6453 2.00000
126 -3.6274 2.00000
127 -3.5949 2.00000
128 -3.5233 2.00000
129 -3.4360 2.00000
130 -3.4058 2.00000
131 -3.3752 2.00000
132 -3.3361 2.00000
133 -3.2314 2.00000
134 -3.1764 2.00000
135 -3.1064 2.00000
136 -3.0587 2.00000
137 -2.9298 2.00000
138 -2.5669 2.00000
139 -2.5469 2.00000
140 -2.5411 2.00000
141 -2.4280 2.00000
142 -2.3641 2.00000
143 -2.2482 2.00000
144 -2.2452 2.00000
145 -2.2360 2.00000
146 -2.2079 2.00000
147 -2.1568 2.00000
148 -2.1464 2.00000
149 -2.1430 2.00000
150 -2.0719 2.00000
151 -2.0246 2.00000
152 -2.0004 2.00000
153 -1.8743 2.00000
154 -1.8531 2.00000
155 -1.7582 2.00000
156 -1.7253 2.00000
157 -1.6733 2.00000
158 -1.5800 2.00000
159 -1.3908 2.00002
160 -1.3481 2.00006
161 -1.1778 2.00449
162 -0.8998 2.03965
163 -0.6385 0.44400
164 -0.5826 0.13338
165 0.3871 -0.00000
166 0.7102 -0.00000
167 0.7175 -0.00000
168 0.7827 -0.00000
169 0.7883 -0.00000
170 0.7909 -0.00000
171 0.9534 -0.00000
172 0.9882 -0.00000
173 1.0326 -0.00000
174 1.0735 -0.00000
175 1.1330 -0.00000
176 1.2805 -0.00000
177 1.3098 -0.00000
178 1.4602 -0.00000
179 1.5999 -0.00000
180 1.6676 -0.00000
181 1.7554 -0.00000
182 1.7733 -0.00000
183 2.1481 -0.00000
184 2.1562 -0.00000
185 2.2269 -0.00000
186 2.3019 -0.00000
187 2.3070 -0.00000
188 2.3574 -0.00000
189 2.4834 -0.00000
190 2.5069 -0.00000
191 2.5485 -0.00000
192 2.5649 -0.00000
193 2.5928 -0.00000
194 2.6091 -0.00000
195 2.6291 -0.00000
196 2.8858 -0.00000
197 2.8942 -0.00000
198 2.9649 -0.00000
199 3.0638 -0.00000
200 3.2222 -0.00000
201 3.2507 -0.00000
202 3.2645 -0.00000
203 3.2702 -0.00000
204 3.2918 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.6869 2.00000
2 -25.4786 2.00000
3 -24.9208 2.00000
4 -24.6752 2.00000
5 -22.4635 2.00000
6 -21.5065 2.00000
7 -21.4521 2.00000
8 -21.4498 2.00000
9 -21.4189 2.00000
10 -21.4167 2.00000
11 -21.3222 2.00000
12 -21.3036 2.00000
13 -20.8477 2.00000
14 -20.7596 2.00000
15 -20.7572 2.00000
16 -20.7198 2.00000
17 -20.7170 2.00000
18 -20.7129 2.00000
19 -20.6771 2.00000
20 -20.4889 2.00000
21 -20.4634 2.00000
22 -20.0989 2.00000
23 -16.1101 2.00000
24 -11.7544 2.00000
25 -11.7452 2.00000
26 -11.1430 2.00000
27 -11.1243 2.00000
28 -10.9530 2.00000
29 -10.8667 2.00000
30 -10.7430 2.00000
31 -10.7347 2.00000
32 -10.7033 2.00000
33 -10.5745 2.00000
34 -10.4875 2.00000
35 -10.4528 2.00000
36 -10.2986 2.00000
37 -10.2194 2.00000
38 -10.2025 2.00000
39 -10.1777 2.00000
40 -9.7816 2.00000
41 -9.6715 2.00000
42 -9.6130 2.00000
43 -9.5078 2.00000
44 -9.4691 2.00000
45 -9.3769 2.00000
46 -9.2990 2.00000
47 -9.2897 2.00000
48 -9.2833 2.00000
49 -9.2156 2.00000
50 -8.8032 2.00000
51 -8.6126 2.00000
52 -8.5805 2.00000
53 -8.3701 2.00000
54 -8.3635 2.00000
55 -8.2879 2.00000
56 -8.2065 2.00000
57 -8.1623 2.00000
58 -7.9525 2.00000
59 -7.7911 2.00000
60 -7.5342 2.00000
61 -7.4371 2.00000
62 -7.4360 2.00000
63 -7.3930 2.00000
64 -7.3544 2.00000
65 -7.3019 2.00000
66 -7.2952 2.00000
67 -7.2028 2.00000
68 -7.1650 2.00000
69 -6.8349 2.00000
70 -6.7916 2.00000
71 -6.6558 2.00000
72 -6.5681 2.00000
73 -6.5498 2.00000
74 -6.4058 2.00000
75 -6.3049 2.00000
76 -6.1682 2.00000
77 -6.0572 2.00000
78 -6.0066 2.00000
79 -5.9796 2.00000
80 -5.9045 2.00000
81 -5.8573 2.00000
82 -5.8231 2.00000
83 -5.7979 2.00000
84 -5.7627 2.00000
85 -5.6880 2.00000
86 -5.6621 2.00000
87 -5.5153 2.00000
88 -5.4673 2.00000
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90 -5.3493 2.00000
91 -5.3355 2.00000
92 -5.2688 2.00000
93 -5.2590 2.00000
94 -5.2384 2.00000
95 -5.2069 2.00000
96 -5.1486 2.00000
97 -5.0922 2.00000
98 -5.0420 2.00000
99 -4.9763 2.00000
100 -4.9435 2.00000
101 -4.8996 2.00000
102 -4.8892 2.00000
103 -4.8370 2.00000
104 -4.8190 2.00000
105 -4.7545 2.00000
106 -4.7290 2.00000
107 -4.7225 2.00000
108 -4.6252 2.00000
109 -4.5323 2.00000
110 -4.5121 2.00000
111 -4.4964 2.00000
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113 -4.4055 2.00000
114 -4.3907 2.00000
115 -4.3520 2.00000
116 -4.2598 2.00000
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118 -4.1745 2.00000
119 -4.0972 2.00000
120 -4.0826 2.00000
121 -3.9546 2.00000
122 -3.9341 2.00000
123 -3.8767 2.00000
124 -3.8569 2.00000
125 -3.8116 2.00000
126 -3.7433 2.00000
127 -3.6943 2.00000
128 -3.6339 2.00000
129 -3.5866 2.00000
130 -3.4933 2.00000
131 -3.3637 2.00000
132 -3.3050 2.00000
133 -3.2818 2.00000
134 -3.2385 2.00000
135 -3.1881 2.00000
136 -3.1560 2.00000
137 -3.1429 2.00000
138 -3.0213 2.00000
139 -3.0085 2.00000
140 -2.9882 2.00000
141 -2.9271 2.00000
142 -2.9182 2.00000
143 -2.8313 2.00000
144 -2.7614 2.00000
145 -2.6110 2.00000
146 -2.5613 2.00000
147 -2.4537 2.00000
148 -2.2371 2.00000
149 -2.2304 2.00000
150 -2.1531 2.00000
151 -2.1260 2.00000
152 -2.1046 2.00000
153 -2.0730 2.00000
154 -1.9478 2.00000
155 -1.9389 2.00000
156 -1.8558 2.00000
157 -1.8219 2.00000
158 -1.8024 2.00000
159 -1.7667 2.00000
160 -1.7240 2.00000
161 -1.6294 2.00000
162 -1.6190 2.00000
163 -1.3893 2.00002
164 -0.6374 0.43669
165 0.4575 -0.00000
166 0.4606 -0.00000
167 0.9193 -0.00000
168 0.9212 -0.00000
169 1.6163 -0.00000
170 1.6418 -0.00000
171 1.6797 -0.00000
172 1.6974 -0.00000
173 1.7200 -0.00000
174 1.7328 -0.00000
175 1.8730 -0.00000
176 1.8793 -0.00000
177 2.0570 -0.00000
178 2.0790 -0.00000
179 2.2485 -0.00000
180 2.2672 -0.00000
181 2.3362 -0.00000
182 2.3500 -0.00000
183 2.4450 -0.00000
184 2.4523 -0.00000
185 2.4647 -0.00000
186 2.4752 -0.00000
187 2.4855 -0.00000
188 2.4917 -0.00000
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190 2.6860 -0.00000
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192 2.7615 -0.00000
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195 3.4056 -0.00000
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200 3.5720 -0.00000
201 3.5891 -0.00000
202 3.6114 -0.00000
203 3.6714 -0.00000
204 3.7202 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.6880 2.00000
2 -25.4779 2.00000
3 -24.9209 2.00000
4 -24.6753 2.00000
5 -22.4638 2.00000
6 -21.5919 2.00000
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10 -21.0780 2.00000
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19 -20.6164 2.00000
20 -20.5989 2.00000
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25 -12.0065 2.00000
26 -11.3961 2.00000
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35 -10.1166 2.00000
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100 -4.9918 2.00000
101 -4.9448 2.00000
102 -4.8017 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 29018.42162-34501.53504 28543.94812 150.16985 -71.47830 -22.16579
Hartree 33448.79987-28208.32808 32504.94044 91.80311 -47.10953 -2.67935
E(xc) -1328.15065 -1328.96698 -1327.06950 0.18460 -0.09745 -0.10386
Local -66731.06056 58450.47259-65276.41322 -241.16377 104.40795 17.37711
n-local 897.22241 907.65880 908.88947 1.54267 -1.74854 1.25474
augment -22.95306 -21.24274 -24.03314 -0.52074 1.86066 1.56653
Kinetic 4574.37480 4533.84432 4503.25900 -3.72211 17.43779 2.89701
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 1.2110754 -23.5404866 -21.9221642 -1.7063907 3.2725942 -1.8536115
in kB 0.9225454 -17.9321350 -16.6993663 -1.2998554 2.4929222 -1.4120019
external PRESSURE = -11.2363186 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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0.261E+02 0.625E+03 -.498E+02 -.499E+02 -.646E+03 0.563E+02 0.238E+02 0.209E+02 -.648E+01 -.870E-05 -.106E-03 -.107E-03
-.429E+02 -.451E+03 0.695E+01 0.648E+02 0.472E+03 -.138E+02 -.219E+02 -.215E+02 0.679E+01 -.260E-03 -.192E-02 -.350E-03
-.208E+01 -.198E+03 -.161E+02 -.318E+00 0.191E+03 -.115E+01 0.235E+01 0.656E+01 0.174E+02 0.443E-03 -.246E-02 0.672E-03
0.261E+02 0.625E+03 0.507E+02 -.499E+02 -.646E+03 -.571E+02 0.238E+02 0.209E+02 0.642E+01 -.525E-04 -.792E-04 0.273E-03
0.260E+02 0.621E+03 -.504E+02 -.497E+02 -.642E+03 0.564E+02 0.237E+02 0.206E+02 -.595E+01 -.809E-04 0.105E-02 0.547E-03
0.403E+02 -.862E+02 0.307E+02 -.453E+02 0.871E+02 -.351E+02 0.506E+01 -.943E+00 0.444E+01 -.489E-04 -.136E-03 -.438E-04
-.412E+02 0.109E+03 -.309E+02 0.465E+02 -.110E+03 0.356E+02 -.527E+01 0.818E+00 -.467E+01 -.163E-04 0.214E-03 -.508E-04
-.417E+02 0.110E+03 0.312E+02 0.470E+02 -.111E+03 -.359E+02 -.530E+01 0.868E+00 0.470E+01 -.556E-04 -.532E-05 0.402E-04
0.408E+02 -.846E+02 -.287E+02 -.458E+02 0.856E+02 0.330E+02 0.504E+01 -.101E+01 -.440E+01 -.316E-03 -.125E-03 0.249E-03
0.376E+02 -.124E+03 0.109E+02 -.428E+02 0.131E+03 -.156E+02 0.422E+01 -.650E+01 0.438E+01 -.249E-03 0.381E-04 -.277E-03
-.416E+02 0.110E+03 -.310E+02 0.469E+02 -.111E+03 0.357E+02 -.529E+01 0.862E+00 -.470E+01 -.892E-04 0.161E-06 -.379E-04
-.412E+02 0.109E+03 0.303E+02 0.465E+02 -.110E+03 -.350E+02 -.528E+01 0.875E+00 0.465E+01 -.938E-04 0.217E-03 0.909E-04
-.344E+02 -.117E+03 0.222E+02 0.398E+02 0.122E+03 -.224E+02 -.550E+01 -.587E+01 0.431E-01 0.815E-04 -.430E-04 -.596E-04
0.371E+02 -.827E+02 0.285E+02 -.422E+02 0.836E+02 -.327E+02 0.510E+01 -.934E+00 0.429E+01 -.102E-03 -.811E-04 -.622E-04
-.413E+02 0.110E+03 -.310E+02 0.465E+02 -.110E+03 0.357E+02 -.527E+01 0.828E+00 -.468E+01 -.735E-04 0.215E-03 -.984E-04
-.416E+02 0.110E+03 0.311E+02 0.468E+02 -.111E+03 -.358E+02 -.529E+01 0.870E+00 0.470E+01 0.202E-04 -.116E-04 -.249E-04
0.339E+02 -.840E+02 -.330E+02 -.388E+02 0.849E+02 0.374E+02 0.496E+01 -.912E+00 -.442E+01 -.224E-03 -.163E-03 0.142E-03
-.417E+02 0.110E+03 -.310E+02 0.470E+02 -.111E+03 0.357E+02 -.530E+01 0.861E+00 -.470E+01 -.838E-04 -.415E-05 -.401E-04
-.412E+02 0.109E+03 0.305E+02 0.465E+02 -.110E+03 -.351E+02 -.527E+01 0.841E+00 0.466E+01 -.164E-03 0.221E-03 0.144E-03
0.956E+01 -.681E+02 -.113E+02 -.948E+01 0.649E+02 0.107E+02 -.547E+00 0.527E+01 0.104E+01 0.153E-03 0.151E-03 -.456E-03
0.303E+02 -.471E+03 -.671E+02 -.374E+02 0.481E+03 0.735E+02 0.757E+01 -.102E+02 -.728E+01 0.130E-03 0.285E-02 -.170E-02
-.219E+03 -.767E+03 -.739E+02 0.264E+03 0.782E+03 0.663E+02 -.447E+02 -.149E+02 0.755E+01 0.870E-03 -.116E-02 -.753E-03
0.342E+02 -.759E+03 0.362E+03 -.336E+02 0.780E+03 -.405E+03 -.419E+00 -.209E+02 0.436E+02 0.420E-03 -.393E-05 -.212E-03
0.530E+02 -.787E+03 -.336E+03 -.661E+02 0.804E+03 0.380E+03 0.130E+02 -.175E+02 -.444E+02 -.134E-03 -.964E-03 0.132E-02
0.209E+03 -.742E+03 0.135E+02 -.249E+03 0.754E+03 -.144E+01 0.394E+02 -.118E+02 -.117E+02 -.169E-02 -.329E-03 -.134E-02
0.636E+02 -.874E+03 -.102E+03 -.673E+02 0.915E+03 0.108E+03 0.358E+01 -.425E+02 -.596E+01 0.666E-04 0.509E-03 -.113E-02
-.197E+03 -.843E+03 0.261E+03 0.204E+03 0.854E+03 -.270E+03 -.660E+01 -.123E+02 0.976E+01 0.124E-02 0.369E-02 -.346E-02
-----------------------------------------------------------------------------------------------
-.962E+02 0.350E+02 0.370E+02 0.171E-12 -.239E-11 0.114E-12 0.963E+02 -.350E+02 -.369E+02 -.238E-02 -.854E-02 -.880E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50345 7.78415 0.68198 0.000695 -0.001321 0.001266
6.50731 9.75606 4.81703 0.009880 -0.012854 0.011090
0.75524 7.78018 2.08853 0.002307 -0.006173 0.002917
0.75746 9.70714 3.44395 -0.005560 0.002921 -0.012990
6.56950 13.71296 4.72734 0.007479 0.276445 0.227637
0.78949 13.60961 3.32448 -0.004877 0.027952 -0.062933
6.49688 11.61555 0.71526 -0.019845 -0.008222 0.034694
6.47554 5.81163 4.79079 0.004614 0.011943 -0.006052
0.76016 11.60938 2.08520 0.000303 0.003408 -0.026631
0.72741 5.79319 3.40279 0.002322 0.007126 0.007911
2.57946 16.63186 5.67292 0.306544 0.370347 -0.769305
6.50572 7.79663 6.11986 0.003808 -0.002989 -0.002178
6.50790 9.72389 10.17612 0.000036 0.012620 0.020059
0.75684 7.81473 7.52098 0.001730 -0.005027 0.005487
0.76504 9.79808 8.80612 -0.003277 -0.036576 -0.007506
6.52201 13.60062 10.28919 -0.226725 0.073472 0.068445
0.76306 13.63533 8.95241 0.072117 2.392844 -0.898212
6.51880 11.75432 6.08596 -0.013491 -0.009464 0.030835
6.47574 5.79223 10.21527 0.004043 0.009017 -0.011798
0.76582 11.78151 7.49399 -0.026655 -0.214442 -0.126183
0.72908 5.81759 8.83241 0.005286 0.008514 0.006892
2.67148 7.78410 0.68310 0.002164 -0.001386 0.000003
2.67781 9.74363 4.80991 -0.012223 -0.002712 0.007275
4.58797 7.78661 2.08764 0.001567 0.001262 0.008419
4.59504 9.71507 3.44372 0.004632 0.004490 0.007734
2.69998 13.64242 4.69143 0.019299 0.444226 0.236741
4.64473 13.66992 3.36715 0.021938 -0.023279 -0.146083
2.69504 11.61097 0.73045 0.011191 0.008715 0.027265
2.64326 5.80492 4.78935 0.004682 0.012843 -0.009880
4.60386 11.64718 2.13128 0.008948 -0.056792 -0.058220
4.55968 5.79851 3.40301 0.005508 0.009944 0.009379
2.66996 7.78887 6.11925 0.001907 0.002110 -0.002671
2.68238 9.72544 10.18049 -0.001497 0.011844 0.022706
4.58762 7.80287 7.51363 0.003540 -0.001684 0.003336
4.59468 9.77753 8.80245 -0.000844 0.001293 -0.015369
2.68729 13.59355 10.30862 0.054679 0.099900 0.000498
4.58918 13.67648 8.91527 -0.047841 0.159143 0.024810
2.68493 11.72885 6.09377 0.007142 0.013186 0.069638
2.64428 5.79228 10.21652 0.005123 0.007777 -0.010903
4.60241 11.76084 7.49275 0.007935 0.019193 -0.007165
4.55955 5.81139 8.83156 0.005279 0.007989 0.006793
4.62457 16.71369 8.05647 -0.096436 0.176260 -0.415237
2.64349 14.99717 5.68228 0.447128 -0.111024 -0.504498
0.86190 14.93317 2.28382 -0.036896 -0.025700 0.038285
2.55987 4.50543 5.86213 0.001686 -0.002719 0.005853
0.64247 4.48502 2.34078 -0.001952 -0.012185 -0.010965
2.77664 14.92187 0.50364 0.001884 -0.104147 -0.060089
0.90753 15.21148 8.26017 1.133836 -2.467551 1.464264
2.55936 4.48764 0.44520 -0.003051 -0.011841 0.007148
0.64516 4.53334 7.74215 -0.003688 -0.013546 -0.009330
6.56926 15.03904 5.73971 -0.056670 -0.191135 -0.180392
4.71825 14.94680 2.26996 -0.097197 -0.014491 0.145075
6.39040 4.51440 5.86610 -0.000164 -0.006937 0.006188
4.47660 4.49106 2.33959 -0.000853 -0.004442 -0.006809
6.60688 14.93586 0.47739 0.052406 -0.080157 -0.071396
4.54029 15.09417 8.04191 -0.045129 -0.359677 0.153834
6.39182 4.48788 0.44424 -0.002366 -0.009861 0.008346
4.47515 4.52429 7.74478 -0.001238 -0.013485 -0.010699
0.09487 15.03726 1.63156 0.019258 -0.018030 0.015610
7.15070 4.43053 6.51838 0.001736 0.001311 -0.002995
1.40101 4.39498 1.68899 0.001890 0.000536 0.000389
2.00955 15.03531 1.15450 0.018617 -0.003571 -0.042591
0.42890 15.88587 7.78689 -0.961188 0.298539 -0.339620
7.14981 4.39851 1.09702 0.002526 -0.001246 -0.002873
1.40691 4.44114 7.09277 0.003510 -0.001256 -0.001304
7.25873 15.73630 5.71205 -0.090214 -0.100726 -0.153863
3.93689 15.05068 1.63148 0.030103 -0.032908 0.043294
3.31893 4.42049 6.51530 0.004063 0.001636 -0.003659
5.23474 4.40067 1.68718 0.000996 0.001636 0.002501
5.84521 15.03597 1.13850 -0.004131 -0.006553 -0.027177
3.31816 4.39860 1.09683 0.001750 0.000714 -0.000386
5.23627 4.43696 7.09375 0.003089 -0.002202 0.000086
3.40565 18.89358 7.01887 -0.464829 2.103811 0.522339
3.55950 17.39744 6.86288 0.496141 -0.370762 -0.880548
6.13035 17.13693 7.81270 0.351241 0.185577 -0.068528
2.58426 17.23978 4.18074 0.135723 -0.695840 0.535360
4.21458 17.23973 9.49499 -0.086887 0.068467 0.106299
1.07098 16.88745 6.10634 -1.222820 0.374966 0.316342
3.30465 19.89338 7.19581 -0.149695 -0.923888 0.285508
4.33677 18.44457 5.53297 0.393952 -1.245177 0.468486
-----------------------------------------------------------------------------------
total drift: 0.029954 0.009407 0.087144
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.2268398895 eV
energy without entropy= -444.2063917179 energy(sigma->0) = -444.22002383
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.925 0.057 1.706
2 0.723 0.927 0.061 1.712
3 0.724 0.926 0.057 1.707
4 0.723 0.932 0.062 1.718
5 0.704 0.920 0.159 1.783
6 0.708 0.931 0.152 1.791
7 0.726 0.939 0.059 1.724
8 0.706 0.915 0.148 1.770
9 0.725 0.940 0.060 1.725
10 0.706 0.917 0.149 1.772
11 0.626 0.941 0.475 2.043
12 0.725 0.927 0.057 1.709
13 0.723 0.931 0.062 1.715
14 0.725 0.924 0.057 1.706
15 0.724 0.920 0.060 1.704
16 0.710 0.929 0.151 1.790
17 0.704 0.889 0.143 1.735
18 0.725 0.921 0.056 1.702
19 0.706 0.918 0.149 1.773
20 0.725 0.923 0.056 1.705
21 0.706 0.916 0.149 1.771
22 0.724 0.925 0.057 1.706
23 0.723 0.928 0.061 1.712
24 0.724 0.925 0.057 1.706
25 0.723 0.933 0.062 1.719
26 0.706 0.912 0.155 1.772
27 0.709 0.922 0.150 1.782
28 0.725 0.940 0.059 1.725
29 0.706 0.915 0.148 1.770
30 0.726 0.936 0.059 1.720
31 0.706 0.916 0.148 1.771
32 0.725 0.927 0.057 1.709
33 0.723 0.930 0.062 1.715
34 0.725 0.926 0.057 1.708
35 0.723 0.923 0.060 1.707
36 0.709 0.926 0.151 1.786
37 0.704 0.907 0.158 1.769
38 0.724 0.924 0.057 1.705
39 0.706 0.918 0.149 1.773
40 0.724 0.919 0.056 1.698
41 0.706 0.916 0.149 1.771
42 0.626 0.959 0.496 2.082
43 1.240 2.956 0.005 4.201
44 1.247 2.934 0.009 4.190
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.934 0.009 4.190
48 1.231 2.951 0.008 4.190
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.189
51 1.243 2.938 0.009 4.191
52 1.246 2.935 0.009 4.190
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.247 2.932 0.009 4.189
56 1.237 2.968 0.005 4.211
57 1.247 2.932 0.009 4.188
58 1.247 2.933 0.009 4.188
59 0.136 0.006 0.000 0.142
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.136 0.006 0.000 0.142
63 0.153 0.006 0.000 0.160
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.146 0.006 0.000 0.152
67 0.135 0.006 0.000 0.141
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.125 0.006 0.000 0.131
74 1.012 2.039 0.008 3.059
75 1.473 3.757 0.006 5.236
76 1.476 3.739 0.006 5.220
77 1.475 3.749 0.006 5.230
78 1.471 3.772 0.005 5.248
79 1.471 3.733 0.006 5.210
80 1.500 3.581 0.002 5.084
--------------------------------------------------
tot 61.81 110.30 4.97 177.08
total amount of memory used by VASP MPI-rank0 810213. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9198. 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): 859.729
User time (sec): 857.586
System time (sec): 2.144
Elapsed time (sec): 860.012
Maximum memory used (kb): 1593616.
Average memory used (kb): N/A
Minor page faults: 175255
Major page faults: 0
Voluntary context switches: 10534