iterations/neb0_image04_iter19_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 12:19:28
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.849 0.385 0.445- 12 2.35 25 2.36 4 2.36 18 2.37
3 0.098 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 3 2.36 2 2.36 23 2.36
5 0.856 0.542 0.436- 51 1.65 6 2.36 27 2.36 18 2.39
6 0.103 0.537 0.307- 44 1.68 9 2.35 5 2.36 26 2.36
7 0.848 0.458 0.066- 13 2.34 16 2.35 30 2.36 9 2.36
8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.458 0.193- 4 2.34 6 2.35 28 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38
11 0.337 0.659 0.526- 76 1.60 78 1.63 43 1.66 74 1.69
12 0.849 0.308 0.564- 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 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.100 0.386 0.812- 14 2.36 13 2.36 33 2.36 20 2.37
16 0.849 0.537 0.950- 55 1.68 7 2.35 17 2.35 37 2.37
17 0.099 0.541 0.824- 48 1.63 16 2.35 36 2.37 20 2.41
18 0.850 0.464 0.562- 2 2.37 20 2.37 40 2.38 5 2.39
19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.099 0.465 0.692- 15 2.37 18 2.37 38 2.38 17 2.41
21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.349 0.385 0.444- 32 2.35 25 2.36 4 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.33 24 2.36 2 2.36 23 2.36
26 0.353 0.540 0.434- 43 1.66 6 2.36 27 2.36 38 2.39
27 0.606 0.539 0.309- 52 1.68 30 2.36 26 2.36 5 2.36
28 0.351 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 31 2.37 10 2.37 32 2.39
30 0.601 0.459 0.195- 25 2.33 27 2.36 7 2.36 28 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.348 0.307 0.564- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.350 0.384 0.939- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.598 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.812- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.350 0.537 0.951- 47 1.68 28 2.35 37 2.36 17 2.37
37 0.598 0.540 0.823- 56 1.65 36 2.36 16 2.37 40 2.39
38 0.350 0.463 0.563- 23 2.37 40 2.38 20 2.38 26 2.39
39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.692- 35 2.37 38 2.38 18 2.38 37 2.39
41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.602 0.660 0.741- 77 1.60 75 1.61 56 1.65 74 1.71
43 0.355 0.593 0.520- 26 1.66 11 1.66
44 0.112 0.590 0.211- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.362 0.589 0.046- 62 1.01 36 1.68
48 0.125 0.598 0.757- 63 0.99 17 1.63
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 0.853 0.594 0.526- 66 0.98 5 1.65
52 0.614 0.590 0.210- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.044- 70 1.01 16 1.68
56 0.593 0.595 0.743- 37 1.65 42 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.594 0.151- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.183 0.173 0.156- 46 1.00
62 0.262 0.594 0.106- 47 1.01
63 0.040 0.625 0.726- 48 0.99
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.945 0.621 0.524- 51 0.98
67 0.514 0.594 0.151- 52 1.01
68 0.433 0.174 0.601- 45 1.01
69 0.683 0.174 0.156- 54 1.00
70 0.763 0.594 0.105- 55 1.01
71 0.433 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.444 0.742 0.648- 79 1.07
74 0.462 0.687 0.636- 11 1.69 42 1.71
75 0.804 0.675 0.721- 42 1.61
76 0.357 0.679 0.387- 11 1.60
77 0.553 0.681 0.877- 42 1.60
78 0.131 0.668 0.558- 11 1.63
79 0.427 0.783 0.667- 73 1.07
80 0.579 0.747 0.515-
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)
0.848418610 0.307157890 0.062895830
0.848858400 0.385144510 0.444656710
0.098315960 0.307035920 0.193000330
0.098544080 0.383179260 0.317778330
0.856448600 0.541538070 0.436461670
0.103177570 0.537312190 0.306968150
0.848106510 0.458396080 0.065765840
0.844859720 0.229327660 0.442136530
0.099163480 0.458324820 0.192669310
0.094778210 0.228602140 0.313966360
0.336639700 0.658557470 0.525643150
0.848698520 0.307705040 0.564464430
0.849151210 0.383745430 0.939092940
0.098566260 0.308223220 0.693971960
0.099548080 0.386367700 0.812361070
0.848921430 0.536896260 0.949971480
0.098569990 0.541233700 0.823733900
0.850240270 0.464016820 0.561770480
0.844924910 0.228542860 0.942689710
0.099306220 0.464507400 0.691862820
0.094958710 0.229483160 0.814878240
0.348338640 0.307140620 0.062980370
0.349129230 0.384744370 0.444068090
0.598404410 0.307198630 0.192917780
0.599307730 0.383357430 0.317733010
0.353387200 0.539594750 0.433761260
0.606149090 0.538704170 0.309015770
0.351000020 0.458316200 0.066879690
0.344859460 0.229088680 0.442021830
0.600529650 0.459198590 0.195385910
0.594888070 0.228718560 0.313914740
0.348302590 0.307444020 0.564392950
0.349633950 0.383777530 0.939496070
0.598480220 0.307903450 0.693491420
0.599328210 0.385835510 0.812171280
0.349939780 0.536684080 0.951186490
0.597915890 0.540104100 0.822864390
0.350060260 0.463215820 0.562699380
0.344873940 0.228532210 0.942793260
0.600298720 0.464216190 0.692067480
0.594852120 0.229302680 0.814872660
0.602252380 0.660222840 0.741412580
0.354848070 0.593440690 0.520302770
0.112021270 0.589506630 0.211315750
0.333876630 0.177853010 0.541135830
0.083638050 0.176967890 0.215955960
0.361875510 0.588835520 0.046331980
0.124578150 0.598498260 0.756755520
0.333740650 0.177015610 0.041123890
0.083944980 0.178704260 0.714499690
0.853147450 0.594247950 0.526209520
0.614483570 0.589809770 0.210401910
0.833763270 0.178162070 0.541452220
0.583949050 0.177104690 0.215844780
0.862170810 0.589431080 0.044165680
0.592884730 0.595276580 0.742701540
0.833893480 0.177043450 0.041063090
0.583782550 0.178451020 0.714697540
0.012343070 0.593598480 0.151188580
0.933013990 0.174793730 0.601599390
0.182675400 0.173379000 0.155869000
0.262149790 0.593580420 0.106226840
0.040130240 0.625257100 0.726312920
0.932846350 0.173492750 0.101258680
0.183377740 0.175095990 0.654594480
0.944823880 0.621225600 0.523760110
0.513617740 0.593910770 0.150983390
0.432991910 0.174454840 0.601346090
0.682905070 0.173516390 0.155674700
0.762772120 0.593630310 0.104718270
0.432795610 0.173461810 0.101213200
0.683151020 0.174993550 0.654672680
0.444069470 0.741641090 0.648096030
0.462286690 0.686841980 0.635974500
0.803845400 0.675267480 0.720958710
0.357490320 0.679141260 0.386959030
0.553466940 0.680611840 0.876716200
0.130633060 0.668128350 0.557502330
0.426849150 0.782712620 0.667047980
0.579081520 0.746752450 0.514754840
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)
0.84841861 0.30715789 0.06289583
0.84885840 0.38514451 0.44465671
0.09831596 0.30703592 0.19300033
0.09854408 0.38317926 0.31777833
0.85644860 0.54153807 0.43646167
0.10317757 0.53731219 0.30696815
0.84810651 0.45839608 0.06576584
0.84485972 0.22932766 0.44213653
0.09916348 0.45832482 0.19266931
0.09477821 0.22860214 0.31396636
0.33663970 0.65855747 0.52564315
0.84869852 0.30770504 0.56446443
0.84915121 0.38374543 0.93909294
0.09856626 0.30822322 0.69397196
0.09954808 0.38636770 0.81236107
0.84892143 0.53689626 0.94997148
0.09856999 0.54123370 0.82373390
0.85024027 0.46401682 0.56177048
0.84492491 0.22854286 0.94268971
0.09930622 0.46450740 0.69186282
0.09495871 0.22948316 0.81487824
0.34833864 0.30714062 0.06298037
0.34912923 0.38474437 0.44406809
0.59840441 0.30719863 0.19291778
0.59930773 0.38335743 0.31773301
0.35338720 0.53959475 0.43376126
0.60614909 0.53870417 0.30901577
0.35100002 0.45831620 0.06687969
0.34485946 0.22908868 0.44202183
0.60052965 0.45919859 0.19538591
0.59488807 0.22871856 0.31391474
0.34830259 0.30744402 0.56439295
0.34963395 0.38377753 0.93949607
0.59848022 0.30790345 0.69349142
0.59932821 0.38583551 0.81217128
0.34993978 0.53668408 0.95118649
0.59791589 0.54010410 0.82286439
0.35006026 0.46321582 0.56269938
0.34487394 0.22853221 0.94279326
0.60029872 0.46421619 0.69206748
0.59485212 0.22930268 0.81487266
0.60225238 0.66022284 0.74141258
0.35484807 0.59344069 0.52030277
0.11202127 0.58950663 0.21131575
0.33387663 0.17785301 0.54113583
0.08363805 0.17696789 0.21595596
0.36187551 0.58883552 0.04633198
0.12457815 0.59849826 0.75675552
0.33374065 0.17701561 0.04112389
0.08394498 0.17870426 0.71449969
0.85314745 0.59424795 0.52620952
0.61448357 0.58980977 0.21040191
0.83376327 0.17816207 0.54145222
0.58394905 0.17710469 0.21584478
0.86217081 0.58943108 0.04416568
0.59288473 0.59527658 0.74270154
0.83389348 0.17704345 0.04106309
0.58378255 0.17845102 0.71469754
0.01234307 0.59359848 0.15118858
0.93301399 0.17479373 0.60159939
0.18267540 0.17337900 0.15586900
0.26214979 0.59358042 0.10622684
0.04013024 0.62525710 0.72631292
0.93284635 0.17349275 0.10125868
0.18337774 0.17509599 0.65459448
0.94482388 0.62122560 0.52376011
0.51361774 0.59391077 0.15098339
0.43299191 0.17445484 0.60134609
0.68290507 0.17351639 0.15567470
0.76277212 0.59363031 0.10471827
0.43279561 0.17346181 0.10121320
0.68315102 0.17499355 0.65467268
0.44406947 0.74164109 0.64809603
0.46228669 0.68684198 0.63597450
0.80384540 0.67526748 0.72095871
0.35749032 0.67914126 0.38695903
0.55346694 0.68061184 0.87671620
0.13063306 0.66812835 0.55750233
0.42684915 0.78271262 0.66704798
0.57908152 0.74675245 0.51475484
position of ions in cartesian coordinates (Angst):
6.50151665 7.77914215 0.68161846
6.50488681 9.75424689 4.81886038
0.75340503 7.77605312 2.09159476
0.75515314 9.70447457 3.44384638
6.56305127 13.71510147 4.73004860
0.79066004 13.60807599 3.32669365
6.49912500 11.60943080 0.71272151
6.47424452 5.80799818 4.79154853
0.75989966 11.60762606 2.08800741
0.72629490 5.78962352 3.40253507
2.57970369 16.67875820 5.69653148
6.50366163 7.79299938 6.11724779
6.50713064 9.71881351 10.17719435
0.75532311 7.80612291 7.52075456
0.76284689 9.78522564 8.80376813
6.50536981 13.59754206 10.29508792
0.75535169 13.70739293 8.92701845
6.51547621 11.75178279 6.08805275
6.47474408 5.78812218 10.21617349
0.76099349 11.76420731 7.49789726
0.72767809 5.81193641 8.83104736
2.66935383 7.77870477 0.68253464
2.67541220 9.74411286 4.81248135
4.58563283 7.78017394 2.09070014
4.59255507 9.70898694 3.44335524
2.70804145 13.66588456 4.70078355
4.64498109 13.64332955 3.34888424
2.68974825 11.60740774 0.72479259
2.64269253 5.80194573 4.79030550
4.60191876 11.62975533 2.11744791
4.55868677 5.79257199 3.40197566
2.66907758 7.78638874 6.11647314
2.67927992 9.71962648 10.18156318
4.58621377 7.79802436 7.51554683
4.59271201 9.77174729 8.80171133
2.68162353 13.59216835 10.30825530
4.58188926 13.67878446 8.91759534
2.68254678 11.73149650 6.09811948
2.64280349 5.78785246 10.21729568
4.60014912 11.75683207 7.50011522
4.55841128 5.80736553 8.83098688
4.61512021 16.72093569 8.03488090
2.71923625 15.02959760 5.63865640
0.85843019 14.92996281 2.29008372
2.55853000 4.50434090 5.86442969
0.64092674 4.48192418 2.34037089
2.77308822 14.91296615 0.50211171
0.95465482 15.15768663 8.20115633
2.55748798 4.48313274 0.44567029
0.64327878 4.52589983 7.74321891
6.53775422 15.05004243 5.70266938
4.70884905 14.93764020 2.28018020
6.38921131 4.51216822 5.86785849
4.47485997 4.48538880 2.33916600
6.60690113 14.92804942 0.47863496
4.54333497 15.07609372 8.04884969
6.39020913 4.48383782 0.44501138
4.47358406 4.51948622 7.74536306
0.09458618 15.03359382 1.63846995
7.14977951 4.42686096 6.51968901
1.39985986 4.39103123 1.68919288
2.00888006 15.03313643 1.15120788
0.30752204 15.83538637 7.87124196
7.14849486 4.39391209 1.09736664
1.40524196 4.43451606 7.09401057
7.24027987 15.73328379 5.67612449
3.93590410 15.04150294 1.63624625
3.31806031 4.41827817 6.51694393
5.23316984 4.39451080 1.68708720
5.84519903 15.03439996 1.13485912
3.31655604 4.39312849 1.09687376
5.23505458 4.43192165 7.09485805
3.40294876 18.78295057 7.02358518
3.54254913 17.39509735 6.89222101
6.15994768 17.10195925 7.81321699
2.73948407 17.20006738 4.19357562
4.24127251 17.23731158 9.50120141
1.00105420 16.92115222 6.04179770
3.27098772 19.82313636 7.22897239
4.43755960 18.91240190 5.57853204
--------------------------------------------------------------------------------------------------------
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 810219. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9204. 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 2352
Maximum index for augmentation-charges 4213 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2089383E+04 (-0.1160800E+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 = 22714.77110917
-Hartree energ DENC = -36899.33007547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.63243162
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01835874
eigenvalues EBANDS = -535.79568320
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2089.38349374 eV
energy without entropy = 2089.36513500 energy(sigma->0) = 2089.37737416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2229497E+04 (-0.2138571E+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 = 22714.77110917
-Hartree energ DENC = -36899.33007547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.63243162
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00628148
eigenvalues EBANDS = -2765.26814199
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.11360527 eV
energy without entropy = -140.10732379 energy(sigma->0) = -140.11151144
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.3251146E+03 (-0.3215310E+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 = 22714.77110917
-Hartree energ DENC = -36899.33007547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.63243162
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02993401
eigenvalues EBANDS = -3090.35911619
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -465.22823199 eV
energy without entropy = -465.19829798 energy(sigma->0) = -465.21825399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1261205E+02 (-0.1255622E+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 = 22714.77110917
-Hartree energ DENC = -36899.33007547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.63243162
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03165103
eigenvalues EBANDS = -3102.96944795
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.84028077 eV
energy without entropy = -477.80862974 energy(sigma->0) = -477.82973043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.4800359E+00 (-0.4797614E+00)
number of electron 325.9999905 magnetization
augmentation part 12.2510466 magnetization
Broyden mixing:
rms(total) = 0.42850E+01 rms(broyden)= 0.42818E+01
rms(prec ) = 0.44823E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22714.77110917
-Hartree energ DENC = -36899.33007547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.63243162
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03167305
eigenvalues EBANDS = -3103.44946184
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.32031668 eV
energy without entropy = -478.28864364 energy(sigma->0) = -478.30975900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.3049447E+02 (-0.1465322E+02)
number of electron 325.9999928 magnetization
augmentation part 8.4074994 magnetization
Broyden mixing:
rms(total) = 0.37575E+01 rms(broyden)= 0.37549E+01
rms(prec ) = 0.40394E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5965
0.5965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22714.77110917
-Hartree energ DENC = -37294.58797729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.29556558
PAW double counting = 19897.27596799 -19228.52363909
entropy T*S EENTRO = -0.00777371
eigenvalues EBANDS = -2697.93097741
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.82585055 eV
energy without entropy = -447.81807684 energy(sigma->0) = -447.82325931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.5869312E+01 (-0.2294227E+02)
number of electron 325.9999918 magnetization
augmentation part 9.4459168 magnetization
Broyden mixing:
rms(total) = 0.20659E+01 rms(broyden)= 0.20627E+01
rms(prec ) = 0.21852E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7820
1.1572 0.4068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22714.77110917
-Hartree energ DENC = -37322.96257375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.12231307
PAW double counting = 23998.43592788 -23328.33595914
entropy T*S EENTRO = -0.02728370
eigenvalues EBANDS = -2676.58057048
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -453.69516275 eV
energy without entropy = -453.66787904 energy(sigma->0) = -453.68606818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) : 0.6150927E+01 (-0.9007746E+00)
number of electron 325.9999918 magnetization
augmentation part 9.5077896 magnetization
Broyden mixing:
rms(total) = 0.12781E+01 rms(broyden)= 0.12778E+01
rms(prec ) = 0.13889E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1658
0.4620 0.9608 2.0747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22714.77110917
-Hartree energ DENC = -37364.89991517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.43676603
PAW double counting = 29179.26932962 -28509.80818566
entropy T*S EENTRO = 0.00194202
eigenvalues EBANDS = -2632.19715601
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.54423580 eV
energy without entropy = -447.54617782 energy(sigma->0) = -447.54488314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.1632781E+01 (-0.2488192E+01)
number of electron 325.9999920 magnetization
augmentation part 8.7688457 magnetization
Broyden mixing:
rms(total) = 0.11595E+01 rms(broyden)= 0.11542E+01
rms(prec ) = 0.12567E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9492
2.0382 1.0061 0.4024 0.3502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22714.77110917
-Hartree energ DENC = -37389.11435665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.46615723
PAW double counting = 35013.65824626 -34345.27569077
entropy T*S EENTRO = -0.05860157
eigenvalues EBANDS = -2611.24019291
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.91145503 eV
energy without entropy = -445.85285346 energy(sigma->0) = -445.89192117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.1143883E+01 (-0.4601477E+00)
number of electron 325.9999923 magnetization
augmentation part 8.9106711 magnetization
Broyden mixing:
rms(total) = 0.91601E+00 rms(broyden)= 0.91563E+00
rms(prec ) = 0.97480E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8650
1.9928 0.9830 0.4600 0.4445 0.4445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22714.77110917
-Hartree energ DENC = -37391.44992853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.30992090
PAW double counting = 35096.43041117 -34427.75076624
entropy T*S EENTRO = -0.01314761
eigenvalues EBANDS = -2607.94704526
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.76757219 eV
energy without entropy = -444.75442458 energy(sigma->0) = -444.76318966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.4492173E+00 (-0.1134294E+00)
number of electron 325.9999901 magnetization
augmentation part 8.8619259 magnetization
Broyden mixing:
rms(total) = 0.83456E+00 rms(broyden)= 0.82819E+00
rms(prec ) = 0.89178E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7956
1.8990 0.9713 0.6324 0.6324 0.4689 0.1698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22714.77110917
-Hartree energ DENC = -37390.83906111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.24296800
PAW double counting = 34801.65783820 -34132.80209474
entropy T*S EENTRO = -0.09952207
eigenvalues EBANDS = -2608.13146660
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.31835494 eV
energy without entropy = -444.21883287 energy(sigma->0) = -444.28518091
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.3417868E+00 (-0.3252256E+00)
number of electron 325.9999923 magnetization
augmentation part 9.1529058 magnetization
Broyden mixing:
rms(total) = 0.47629E+00 rms(broyden)= 0.46882E+00
rms(prec ) = 0.50023E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8852
1.8409 1.2157 1.2157 0.6499 0.6499 0.4789 0.1454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22714.77110917
-Hartree energ DENC = -37393.15766405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.99983258
PAW double counting = 34551.48515962 -33882.32157554
entropy T*S EENTRO = 0.00725251
eigenvalues EBANDS = -2605.64255663
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.97656813 eV
energy without entropy = -443.98382064 energy(sigma->0) = -443.97898563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2200
total energy-change (2. order) :-0.1848847E+00 (-0.4986475E+00)
number of electron 325.9999923 magnetization
augmentation part 9.4398478 magnetization
Broyden mixing:
rms(total) = 0.66476E+00 rms(broyden)= 0.66006E+00
rms(prec ) = 0.76711E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8273
2.0716 0.9556 0.9556 0.8326 0.8326 0.4684 0.3556 0.1467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22714.77110917
-Hartree energ DENC = -37399.41628584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.48877752
PAW double counting = 34369.47602553 -33700.07269900
entropy T*S EENTRO = 0.00724141
eigenvalues EBANDS = -2600.29749579
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.16145279 eV
energy without entropy = -444.16869420 energy(sigma->0) = -444.16386660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.1960285E+00 (-0.4283836E+00)
number of electron 325.9999919 magnetization
augmentation part 8.9525786 magnetization
Broyden mixing:
rms(total) = 0.53682E+00 rms(broyden)= 0.53338E+00
rms(prec ) = 0.58285E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7645
2.0056 1.0556 1.0556 0.8739 0.5236 0.5236 0.3460 0.3460 0.1504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22714.77110917
-Hartree energ DENC = -37397.14726127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.88308498
PAW double counting = 34737.56070235 -34068.22495552
entropy T*S EENTRO = -0.11518463
eigenvalues EBANDS = -2602.57479361
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.96542432 eV
energy without entropy = -443.85023969 energy(sigma->0) = -443.92702944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.1372145E+00 (-0.1129734E+00)
number of electron 325.9999917 magnetization
augmentation part 9.2105603 magnetization
Broyden mixing:
rms(total) = 0.13348E+00 rms(broyden)= 0.12968E+00
rms(prec ) = 0.15362E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8414
2.0687 1.5590 1.0188 0.9179 0.7110 0.7110 0.5841 0.3469 0.3469 0.1494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22714.77110917
-Hartree energ DENC = -37398.31771114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.72092838
PAW double counting = 34596.12919961 -33926.70849161
entropy T*S EENTRO = -0.08369187
eigenvalues EBANDS = -2601.22142657
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.82820983 eV
energy without entropy = -443.74451796 energy(sigma->0) = -443.80031254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.6501062E-01 (-0.1760594E-01)
number of electron 325.9999917 magnetization
augmentation part 9.3009750 magnetization
Broyden mixing:
rms(total) = 0.31873E+00 rms(broyden)= 0.31830E+00
rms(prec ) = 0.36132E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8992
2.2992 1.8292 1.0541 1.0541 1.1353 0.5416 0.5416 0.5519 0.3672 0.3672
0.1494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22714.77110917
-Hartree energ DENC = -37398.20479021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.87998500
PAW double counting = 34575.45852825 -33905.91161742
entropy T*S EENTRO = -0.08030955
eigenvalues EBANDS = -2601.68799990
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.89322045 eV
energy without entropy = -443.81291089 energy(sigma->0) = -443.86645059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.4654365E-01 (-0.2568396E-01)
number of electron 325.9999913 magnetization
augmentation part 9.1674933 magnetization
Broyden mixing:
rms(total) = 0.19101E+00 rms(broyden)= 0.19008E+00
rms(prec ) = 0.20048E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9080
2.5199 1.3438 1.3438 1.1413 1.1413 0.8583 0.5814 0.5814 0.5330 0.3511
0.3511 0.1494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22714.77110917
-Hartree energ DENC = -37397.61895078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.04095282
PAW double counting = 34641.39848689 -33971.85271206
entropy T*S EENTRO = -0.08919391
eigenvalues EBANDS = -2602.37824313
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.84667680 eV
energy without entropy = -443.75748289 energy(sigma->0) = -443.81694550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.7095598E-02 (-0.4705141E-02)
number of electron 325.9999915 magnetization
augmentation part 9.1219387 magnetization
Broyden mixing:
rms(total) = 0.12503E+00 rms(broyden)= 0.12449E+00
rms(prec ) = 0.13496E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9195
2.4752 1.5841 1.5841 1.0804 1.0804 0.8685 0.7827 0.5684 0.5684 0.5054
0.3531 0.3531 0.1494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22714.77110917
-Hartree energ DENC = -37397.46181552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.10650538
PAW double counting = 34714.12490026 -34044.58612824
entropy T*S EENTRO = -0.08233939
eigenvalues EBANDS = -2602.59368708
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.83958120 eV
energy without entropy = -443.75724182 energy(sigma->0) = -443.81213474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.5180440E-02 (-0.1035312E-02)
number of electron 325.9999917 magnetization
augmentation part 9.1479988 magnetization
Broyden mixing:
rms(total) = 0.45962E-01 rms(broyden)= 0.44677E-01
rms(prec ) = 0.50036E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9779
2.6140 1.9585 1.9585 1.0581 1.0581 0.8591 0.8229 0.8229 0.5822 0.5822
0.5191 0.3524 0.3524 0.1494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22714.77110917
-Hartree energ DENC = -37397.28067417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.09058682
PAW double counting = 34699.33844640 -34029.78585066
entropy T*S EENTRO = -0.07856692
eigenvalues EBANDS = -2602.78168648
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.84476164 eV
energy without entropy = -443.76619472 energy(sigma->0) = -443.81857267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.1158741E-01 (-0.7531054E-03)
number of electron 325.9999918 magnetization
augmentation part 9.1677731 magnetization
Broyden mixing:
rms(total) = 0.39396E-01 rms(broyden)= 0.38182E-01
rms(prec ) = 0.40789E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9897
2.6944 2.4132 1.6026 1.0697 1.0697 0.8108 0.8108 0.9915 0.8594 0.5767
0.5767 0.5163 0.3525 0.3525 0.1494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22714.77110917
-Hartree energ DENC = -37397.32062591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.10034708
PAW double counting = 34683.63911852 -34014.07728890
entropy T*S EENTRO = -0.07339222
eigenvalues EBANDS = -2602.77749100
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.85634905 eV
energy without entropy = -443.78295683 energy(sigma->0) = -443.83188498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.2603690E-02 (-0.7373940E-04)
number of electron 325.9999918 magnetization
augmentation part 9.1655888 magnetization
Broyden mixing:
rms(total) = 0.23932E-01 rms(broyden)= 0.23928E-01
rms(prec ) = 0.25860E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0251
2.8640 2.4966 1.7999 1.1183 1.1183 0.9880 0.9880 0.8922 0.8922 0.5767
0.5767 0.7170 0.5192 0.3525 0.3525 0.1494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22714.77110917
-Hartree energ DENC = -37397.18861271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.10360468
PAW double counting = 34666.09255582 -33996.53064198
entropy T*S EENTRO = -0.07558541
eigenvalues EBANDS = -2602.91325651
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.85895274 eV
energy without entropy = -443.78336733 energy(sigma->0) = -443.83375760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.1773669E-02 (-0.4830364E-04)
number of electron 325.9999918 magnetization
augmentation part 9.1685411 magnetization
Broyden mixing:
rms(total) = 0.20608E-01 rms(broyden)= 0.20603E-01
rms(prec ) = 0.22040E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0794
3.5248 2.3577 2.0095 1.0837 1.0837 1.1754 1.0845 1.0845 0.8187 0.8187
0.7760 0.5804 0.5804 0.5177 0.3525 0.3525 0.1494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22714.77110917
-Hartree energ DENC = -37397.23797738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.11277064
PAW double counting = 34663.49754501 -33993.94272755
entropy T*S EENTRO = -0.07597853
eigenvalues EBANDS = -2602.86734197
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.86072641 eV
energy without entropy = -443.78474788 energy(sigma->0) = -443.83540023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.2326765E-02 (-0.6568170E-04)
number of electron 325.9999918 magnetization
augmentation part 9.1705804 magnetization
Broyden mixing:
rms(total) = 0.83036E-02 rms(broyden)= 0.81150E-02
rms(prec ) = 0.93982E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1217
3.5306 2.7902 2.0832 1.5335 1.0723 1.0723 1.0678 1.0678 0.9428 0.9428
0.7778 0.7778 0.5792 0.5792 0.5182 0.3525 0.3525 0.1494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22714.77110917
-Hartree energ DENC = -37397.15940890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.12116468
PAW double counting = 34655.68064329 -33986.12886952
entropy T*S EENTRO = -0.07802907
eigenvalues EBANDS = -2602.95153702
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.86305317 eV
energy without entropy = -443.78502411 energy(sigma->0) = -443.83704348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.1541579E-02 (-0.3065803E-04)
number of electron 325.9999918 magnetization
augmentation part 9.1731328 magnetization
Broyden mixing:
rms(total) = 0.94436E-02 rms(broyden)= 0.94001E-02
rms(prec ) = 0.11021E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1202
3.7144 2.6794 2.1997 1.6806 1.0638 1.0638 1.1310 1.1310 1.0428 0.7866
0.7866 0.7362 0.7362 0.5793 0.5793 0.5179 0.3525 0.3525 0.1494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22714.77110917
-Hartree energ DENC = -37396.93673731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.11525171
PAW double counting = 34652.62898591 -33983.07644880
entropy T*S EENTRO = -0.07858523
eigenvalues EBANDS = -2603.17004441
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.86459475 eV
energy without entropy = -443.78600952 energy(sigma->0) = -443.83839968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1552
total energy-change (2. order) :-0.4566413E-03 (-0.6760229E-05)
number of electron 325.9999918 magnetization
augmentation part 9.1729448 magnetization
Broyden mixing:
rms(total) = 0.11568E-01 rms(broyden)= 0.11538E-01
rms(prec ) = 0.13110E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1652
3.2930 3.2930 2.3633 1.5416 1.4226 1.4226 1.0700 1.0700 0.9665 0.9665
0.9208 0.9208 0.7614 0.7614 0.5793 0.5793 0.5181 0.3525 0.3525 0.1494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22714.77110917
-Hartree energ DENC = -37396.83243754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.11629966
PAW double counting = 34654.63802164 -33985.08572511
entropy T*S EENTRO = -0.07918132
eigenvalues EBANDS = -2603.27501209
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.86505139 eV
energy without entropy = -443.78587007 energy(sigma->0) = -443.83865762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.3672966E-03 (-0.1998927E-04)
number of electron 325.9999918 magnetization
augmentation part 9.1696491 magnetization
Broyden mixing:
rms(total) = 0.49234E-02 rms(broyden)= 0.48983E-02
rms(prec ) = 0.53739E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2488
5.3939 2.6151 2.6151 1.6691 1.6691 1.4380 1.0701 1.0701 1.0378 1.0378
0.8467 0.8467 0.9177 0.5793 0.5793 0.7334 0.7334 0.5181 0.3525 0.3525
0.1494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22714.77110917
-Hartree energ DENC = -37396.60765421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.11503945
PAW double counting = 34661.39761604 -33991.84686524
entropy T*S EENTRO = -0.07852880
eigenvalues EBANDS = -2603.49800932
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.86541869 eV
energy without entropy = -443.78688989 energy(sigma->0) = -443.83924242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.2663504E-03 (-0.1796411E-04)
number of electron 325.9999918 magnetization
augmentation part 9.1666280 magnetization
Broyden mixing:
rms(total) = 0.30949E-02 rms(broyden)= 0.30458E-02
rms(prec ) = 0.35174E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2640
5.8781 2.5998 2.5998 1.6725 1.6725 1.2408 1.2408 1.0657 1.0657 1.0798
1.0798 0.8817 0.8817 0.5793 0.5793 0.8020 0.7580 0.7580 0.5181 0.3525
0.3525 0.1494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22714.77110917
-Hartree energ DENC = -37396.47570219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.11537187
PAW double counting = 34664.39535098 -33994.84575337
entropy T*S EENTRO = -0.07803490
eigenvalues EBANDS = -2603.62990080
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.86568504 eV
energy without entropy = -443.78765014 energy(sigma->0) = -443.83967341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) :-0.3978660E-04 (-0.2946450E-05)
number of electron 325.9999918 magnetization
augmentation part 9.1675118 magnetization
Broyden mixing:
rms(total) = 0.13787E-02 rms(broyden)= 0.13751E-02
rms(prec ) = 0.15114E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3003
6.4448 2.9017 2.3416 1.6278 1.6278 1.4734 1.4734 1.0828 1.0828 1.0980
1.0980 0.9992 0.8879 0.8879 0.5793 0.5793 0.8382 0.7553 0.7553 0.5181
0.3525 0.3525 0.1494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22714.77110917
-Hartree energ DENC = -37396.48431235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.11492804
PAW double counting = 34662.10219455 -33992.55166740
entropy T*S EENTRO = -0.07825556
eigenvalues EBANDS = -2603.62159549
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.86572483 eV
energy without entropy = -443.78746927 energy(sigma->0) = -443.83963964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) :-0.6197977E-04 (-0.3557616E-05)
number of electron 325.9999918 magnetization
augmentation part 9.1687998 magnetization
Broyden mixing:
rms(total) = 0.13116E-02 rms(broyden)= 0.12940E-02
rms(prec ) = 0.14825E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3103
6.7578 2.9028 2.2147 1.9556 1.9556 1.4129 1.4129 1.0542 1.0542 1.0716
1.0716 1.0051 1.0051 0.8733 0.8733 0.7874 0.7546 0.7546 0.5793 0.5793
0.5181 0.3525 0.3525 0.1494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22714.77110917
-Hartree energ DENC = -37396.45060046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.11311913
PAW double counting = 34660.89868548 -33991.34695574
entropy T*S EENTRO = -0.07827045
eigenvalues EBANDS = -2603.65474815
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.86578681 eV
energy without entropy = -443.78751636 energy(sigma->0) = -443.83969666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1647271E-04 (-0.4114346E-06)
number of electron 325.9999918 magnetization
augmentation part 9.1685649 magnetization
Broyden mixing:
rms(total) = 0.77379E-03 rms(broyden)= 0.77353E-03
rms(prec ) = 0.88900E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3498
7.1373 2.7161 2.7161 2.1078 2.1078 1.5001 1.5001 1.1360 1.1360 1.0844
1.0844 0.9982 0.9982 0.9780 0.8699 0.8699 0.1494 0.5793 0.5793 0.3525
0.3525 0.5181 0.7448 0.7448 0.7850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22714.77110917
-Hartree energ DENC = -37396.44234998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.11346220
PAW double counting = 34661.30556602 -33991.75457989
entropy T*S EENTRO = -0.07823678
eigenvalues EBANDS = -2603.66264823
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.86580328 eV
energy without entropy = -443.78756650 energy(sigma->0) = -443.83972435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) :-0.2954496E-04 (-0.6321714E-06)
number of electron 325.9999918 magnetization
augmentation part 9.1683873 magnetization
Broyden mixing:
rms(total) = 0.53302E-03 rms(broyden)= 0.53210E-03
rms(prec ) = 0.58510E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3450
7.2853 3.1535 2.5159 2.0242 2.0242 1.6289 1.6289 1.0399 1.0399 1.0657
1.0657 1.0187 1.0187 0.1494 0.3525 0.3525 0.5793 0.5793 0.8685 0.8685
0.5181 0.9555 0.7541 0.7541 0.8641 0.8641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22714.77110917
-Hartree energ DENC = -37396.42004561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.11359312
PAW double counting = 34662.06550093 -33992.51476923
entropy T*S EENTRO = -0.07819965
eigenvalues EBANDS = -2603.68489577
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.86583283 eV
energy without entropy = -443.78763317 energy(sigma->0) = -443.83976628
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.8437761E-05 (-0.1862190E-06)
number of electron 325.9999918 magnetization
augmentation part 9.1683873 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22714.77110917
-Hartree energ DENC = -37396.40741465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.11345225
PAW double counting = 34662.32756063 -33992.77668943
entropy T*S EENTRO = -0.07817029
eigenvalues EBANDS = -2603.69756316
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.86584126 eV
energy without entropy = -443.78767097 energy(sigma->0) = -443.83978450
--------------------------------------------------------------------------------------------------------
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 -89.8658 2 -89.8940 3 -89.8656 4 -89.8723 5 -90.0092
6 -90.0105 7 -89.7420 8 -90.2078 9 -89.7468 10 -90.2001
11 -90.5524 12 -89.8408 13 -89.8772 14 -89.8487 15 -89.9215
16 -90.0016 17 -90.0040 18 -89.8439 19 -90.1954 20 -89.8464
21 -90.2037 22 -89.8637 23 -89.9066 24 -89.8648 25 -89.8611
26 -90.0977 27 -90.0047 28 -89.7140 29 -90.2098 30 -89.7323
31 -90.2019 32 -89.8442 33 -89.8779 34 -89.8476 35 -89.9200
36 -89.9591 37 -90.1281 38 -89.8718 39 -90.1945 40 -89.8882
41 -90.2063 42 -90.4883 43 -76.5536 44 -76.8088 45 -76.9807
46 -76.9844 47 -76.7171 48 -76.5151 49 -76.9831 50 -76.9825
51 -76.5239 52 -76.7654 53 -76.9769 54 -76.9832 55 -76.7795
56 -76.6504 57 -76.9842 58 -76.9792 59 -40.0163 60 -40.2854
61 -40.3179 62 -39.9247 63 -40.2302 64 -40.3144 65 -40.2895
66 -40.3423 67 -39.9197 68 -40.2934 69 -40.3145 70 -39.9462
71 -40.3165 72 -40.2853 73 -36.8112 74 -68.4812 75 -80.7925
76 -80.4390 77 -80.4825 78 -80.9900 79 -77.7663 80 -77.9892
E-fermi : -0.9098 XC(G=0): -5.5434 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1948 2.00000
2 -25.0844 2.00000
3 -24.5153 2.00000
4 -24.5057 2.00000
5 -21.7728 2.00000
6 -21.7234 2.00000
7 -21.6801 2.00000
8 -21.5888 2.00000
9 -21.1922 2.00000
10 -21.1918 2.00000
11 -21.1889 2.00000
12 -21.1863 2.00000
13 -21.0177 2.00000
14 -20.9788 2.00000
15 -20.8249 2.00000
16 -20.7524 2.00000
17 -20.6946 2.00000
18 -20.6915 2.00000
19 -20.6645 2.00000
20 -20.6291 2.00000
21 -20.5278 2.00000
22 -20.4249 2.00000
23 -15.5374 2.00000
24 -12.3818 2.00000
25 -11.6970 2.00000
26 -11.3823 2.00000
27 -11.3074 2.00000
28 -10.9586 2.00000
29 -10.9384 2.00000
30 -10.7502 2.00000
31 -10.6249 2.00000
32 -10.4487 2.00000
33 -10.4331 2.00000
34 -10.3264 2.00000
35 -10.3157 2.00000
36 -10.2209 2.00000
37 -10.2007 2.00000
38 -10.0975 2.00000
39 -10.0621 2.00000
40 -10.0522 2.00000
41 -9.7271 2.00000
42 -9.6871 2.00000
43 -9.6482 2.00000
44 -9.6340 2.00000
45 -9.5083 2.00000
46 -9.3884 2.00000
47 -9.3093 2.00000
48 -9.1738 2.00000
49 -9.0923 2.00000
50 -8.8816 2.00000
51 -8.8638 2.00000
52 -8.7182 2.00000
53 -8.6866 2.00000
54 -8.4875 2.00000
55 -8.3421 2.00000
56 -8.1337 2.00000
57 -8.0701 2.00000
58 -7.9659 2.00000
59 -7.8209 2.00000
60 -7.8080 2.00000
61 -7.6930 2.00000
62 -7.6494 2.00000
63 -7.5907 2.00000
64 -7.4994 2.00000
65 -7.1438 2.00000
66 -7.0665 2.00000
67 -7.0222 2.00000
68 -6.9770 2.00000
69 -6.9473 2.00000
70 -6.9131 2.00000
71 -6.8844 2.00000
72 -6.8523 2.00000
73 -6.7757 2.00000
74 -6.6784 2.00000
75 -6.6547 2.00000
76 -6.5552 2.00000
77 -6.4431 2.00000
78 -6.3330 2.00000
79 -6.2929 2.00000
80 -6.2426 2.00000
81 -5.9893 2.00000
82 -5.8519 2.00000
83 -5.7952 2.00000
84 -5.7483 2.00000
85 -5.7326 2.00000
86 -5.7124 2.00000
87 -5.6411 2.00000
88 -5.6079 2.00000
89 -5.5704 2.00000
90 -5.5021 2.00000
91 -5.3640 2.00000
92 -5.3370 2.00000
93 -5.2018 2.00000
94 -5.1425 2.00000
95 -5.0666 2.00000
96 -5.0118 2.00000
97 -5.0070 2.00000
98 -4.9892 2.00000
99 -4.9020 2.00000
100 -4.8874 2.00000
101 -4.7878 2.00000
102 -4.7520 2.00000
103 -4.7155 2.00000
104 -4.7013 2.00000
105 -4.6752 2.00000
106 -4.6463 2.00000
107 -4.6440 2.00000
108 -4.5677 2.00000
109 -4.5549 2.00000
110 -4.4997 2.00000
111 -4.4703 2.00000
112 -4.4577 2.00000
113 -4.4197 2.00000
114 -4.3950 2.00000
115 -4.3887 2.00000
116 -4.2343 2.00000
117 -4.1933 2.00000
118 -4.1343 2.00000
119 -4.1282 2.00000
120 -4.0774 2.00000
121 -4.0554 2.00000
122 -4.0071 2.00000
123 -3.7768 2.00000
124 -3.7459 2.00000
125 -3.7363 2.00000
126 -3.7188 2.00000
127 -3.6133 2.00000
128 -3.5520 2.00000
129 -3.5094 2.00000
130 -3.4930 2.00000
131 -3.4670 2.00000
132 -3.4634 2.00000
133 -3.2178 2.00000
134 -3.1869 2.00000
135 -3.1610 2.00000
136 -2.7672 2.00000
137 -2.6568 2.00000
138 -2.6440 2.00000
139 -2.5705 2.00000
140 -2.4758 2.00000
141 -2.3477 2.00000
142 -2.3376 2.00000
143 -2.3320 2.00000
144 -2.3142 2.00000
145 -2.2660 2.00000
146 -2.2535 2.00000
147 -2.2390 2.00000
148 -2.1990 2.00000
149 -2.1675 2.00000
150 -2.1218 2.00000
151 -2.1115 2.00000
152 -1.9890 2.00000
153 -1.9777 2.00000
154 -1.9632 2.00000
155 -1.8276 2.00000
156 -1.7577 2.00000
157 -1.6578 2.00000
158 -1.5721 2.00003
159 -1.4623 2.00066
160 -1.2085 2.05586
161 -1.0007 1.68855
162 -0.9835 1.57965
163 -0.9073 0.97893
164 -0.6708 -0.07063
165 0.2875 -0.00000
166 0.6123 -0.00000
167 0.6200 -0.00000
168 0.6809 -0.00000
169 0.6857 -0.00000
170 0.6902 -0.00000
171 0.8656 -0.00000
172 0.8920 -0.00000
173 0.9423 -0.00000
174 0.9758 -0.00000
175 1.0379 -0.00000
176 1.1847 -0.00000
177 1.2051 -0.00000
178 1.3513 -0.00000
179 1.5365 -0.00000
180 1.5776 -0.00000
181 1.6840 -0.00000
182 1.6902 -0.00000
183 2.0533 -0.00000
184 2.0604 -0.00000
185 2.1214 -0.00000
186 2.1967 -0.00000
187 2.2283 -0.00000
188 2.2575 -0.00000
189 2.3807 -0.00000
190 2.4167 -0.00000
191 2.4429 -0.00000
192 2.4646 -0.00000
193 2.4961 -0.00000
194 2.5285 -0.00000
195 2.5473 -0.00000
196 2.7873 -0.00000
197 2.7920 -0.00000
198 2.8591 -0.00000
199 2.9713 -0.00000
200 3.1292 -0.00000
201 3.1533 -0.00000
202 3.1617 -0.00000
203 3.1740 -0.00000
204 3.1807 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1928 2.00000
2 -25.0851 2.00000
3 -24.5148 2.00000
4 -24.5050 2.00000
5 -21.7721 2.00000
6 -21.5662 2.00000
7 -21.5645 2.00000
8 -21.5331 2.00000
9 -21.5314 2.00000
10 -21.4338 2.00000
11 -21.3946 2.00000
12 -20.8730 2.00000
13 -20.8710 2.00000
14 -20.8333 2.00000
15 -20.8306 2.00000
16 -20.8207 2.00000
17 -20.7074 2.00000
18 -20.6657 2.00000
19 -20.6289 2.00000
20 -20.6060 2.00000
21 -20.5804 2.00000
22 -20.5099 2.00000
23 -15.5366 2.00000
24 -11.8530 2.00000
25 -11.8481 2.00000
26 -11.2192 2.00000
27 -11.2107 2.00000
28 -10.9942 2.00000
29 -10.9597 2.00000
30 -10.8457 2.00000
31 -10.8399 2.00000
32 -10.7450 2.00000
33 -10.6480 2.00000
34 -10.5547 2.00000
35 -10.5405 2.00000
36 -10.3613 2.00000
37 -10.3151 2.00000
38 -10.3053 2.00000
39 -10.2724 2.00000
40 -9.7397 2.00000
41 -9.7270 2.00000
42 -9.7004 2.00000
43 -9.5908 2.00000
44 -9.5805 2.00000
45 -9.4505 2.00000
46 -9.4089 2.00000
47 -9.4059 2.00000
48 -9.3929 2.00000
49 -9.3345 2.00000
50 -8.7011 2.00000
51 -8.6883 2.00000
52 -8.6640 2.00000
53 -8.4804 2.00000
54 -8.4722 2.00000
55 -8.3847 2.00000
56 -8.2828 2.00000
57 -8.0707 2.00000
58 -7.9247 2.00000
59 -7.7835 2.00000
60 -7.5572 2.00000
61 -7.5492 2.00000
62 -7.4853 2.00000
63 -7.4426 2.00000
64 -7.3554 2.00000
65 -7.2675 2.00000
66 -7.0921 2.00000
67 -6.9042 2.00000
68 -6.8877 2.00000
69 -6.8421 2.00000
70 -6.7487 2.00000
71 -6.6788 2.00000
72 -6.6384 2.00000
73 -6.4947 2.00000
74 -6.3807 2.00000
75 -6.3675 2.00000
76 -6.0896 2.00000
77 -6.0392 2.00000
78 -5.9853 2.00000
79 -5.9408 2.00000
80 -5.8940 2.00000
81 -5.8433 2.00000
82 -5.8164 2.00000
83 -5.7223 2.00000
84 -5.6676 2.00000
85 -5.6347 2.00000
86 -5.5970 2.00000
87 -5.5026 2.00000
88 -5.4671 2.00000
89 -5.4281 2.00000
90 -5.3989 2.00000
91 -5.3833 2.00000
92 -5.3552 2.00000
93 -5.2782 2.00000
94 -5.2460 2.00000
95 -5.1993 2.00000
96 -5.1511 2.00000
97 -5.0255 2.00000
98 -5.0039 2.00000
99 -4.9733 2.00000
100 -4.9620 2.00000
101 -4.9241 2.00000
102 -4.9119 2.00000
103 -4.8868 2.00000
104 -4.8246 2.00000
105 -4.7391 2.00000
106 -4.7048 2.00000
107 -4.6818 2.00000
108 -4.6497 2.00000
109 -4.5836 2.00000
110 -4.5583 2.00000
111 -4.5186 2.00000
112 -4.4858 2.00000
113 -4.4506 2.00000
114 -4.3446 2.00000
115 -4.3289 2.00000
116 -4.2925 2.00000
117 -4.2533 2.00000
118 -4.2128 2.00000
119 -4.1950 2.00000
120 -4.0744 2.00000
121 -4.0628 2.00000
122 -3.9856 2.00000
123 -3.9467 2.00000
124 -3.9152 2.00000
125 -3.8566 2.00000
126 -3.8362 2.00000
127 -3.8272 2.00000
128 -3.6957 2.00000
129 -3.6596 2.00000
130 -3.4569 2.00000
131 -3.4427 2.00000
132 -3.3740 2.00000
133 -3.3549 2.00000
134 -3.2796 2.00000
135 -3.2696 2.00000
136 -3.1728 2.00000
137 -3.1092 2.00000
138 -3.0986 2.00000
139 -3.0966 2.00000
140 -3.0364 2.00000
141 -2.9134 2.00000
142 -2.8860 2.00000
143 -2.7654 2.00000
144 -2.6881 2.00000
145 -2.6399 2.00000
146 -2.3511 2.00000
147 -2.3473 2.00000
148 -2.2522 2.00000
149 -2.2378 2.00000
150 -2.1960 2.00000
151 -2.1695 2.00000
152 -2.1238 2.00000
153 -2.0765 2.00000
154 -2.0575 2.00000
155 -2.0222 2.00000
156 -1.9360 2.00000
157 -1.9212 2.00000
158 -1.8588 2.00000
159 -1.8478 2.00000
160 -1.7151 2.00000
161 -1.7039 2.00000
162 -1.5696 2.00003
163 -0.9932 1.64265
164 -0.9140 1.03598
165 0.3571 -0.00000
166 0.3710 -0.00000
167 0.8269 -0.00000
168 0.8337 -0.00000
169 1.5307 -0.00000
170 1.5511 -0.00000
171 1.5989 -0.00000
172 1.6026 -0.00000
173 1.6130 -0.00000
174 1.6416 -0.00000
175 1.7733 -0.00000
176 1.7752 -0.00000
177 1.9638 -0.00000
178 1.9808 -0.00000
179 2.1795 -0.00000
180 2.1928 -0.00000
181 2.2317 -0.00000
182 2.2384 -0.00000
183 2.3468 -0.00000
184 2.3529 -0.00000
185 2.3683 -0.00000
186 2.3749 -0.00000
187 2.3873 -0.00000
188 2.3986 -0.00000
189 2.5858 -0.00000
190 2.5908 -0.00000
191 2.6163 -0.00000
192 2.6456 -0.00000
193 2.7954 -0.00000
194 2.8172 -0.00000
195 3.3143 -0.00000
196 3.3173 -0.00000
197 3.4028 -0.00000
198 3.4043 -0.00000
199 3.4742 -0.00000
200 3.4908 -0.00000
201 3.5006 -0.00000
202 3.5127 -0.00000
203 3.6039 -0.00000
204 3.6211 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.1943 2.00000
2 -25.0838 2.00000
3 -24.5147 2.00000
4 -24.5055 2.00000
5 -21.7723 2.00000
6 -21.7066 2.00000
7 -21.6978 2.00000
8 -21.5885 2.00000
9 -21.1919 2.00000
10 -21.1911 2.00000
11 -21.1895 2.00000
12 -21.1864 2.00000
13 -21.0176 2.00000
14 -20.9788 2.00000
15 -20.8278 2.00000
16 -20.7299 2.00000
17 -20.7122 2.00000
18 -20.6931 2.00000
19 -20.6646 2.00000
20 -20.6287 2.00000
21 -20.5195 2.00000
22 -20.4309 2.00000
23 -15.5374 2.00000
24 -12.1342 2.00000
25 -12.1001 2.00000
26 -11.4877 2.00000
27 -11.4430 2.00000
28 -10.8470 2.00000
29 -10.7850 2.00000
30 -10.4443 2.00000
31 -10.3873 2.00000
32 -10.3550 2.00000
33 -10.3519 2.00000
34 -10.2834 2.00000
35 -10.2031 2.00000
36 -10.1856 2.00000
37 -10.1775 2.00000
38 -10.1555 2.00000
39 -10.1078 2.00000
40 -10.0740 2.00000
41 -10.0600 2.00000
42 -9.7489 2.00000
43 -9.7131 2.00000
44 -9.6708 2.00000
45 -9.6547 2.00000
46 -9.3944 2.00000
47 -9.3371 2.00000
48 -9.3084 2.00000
49 -9.2344 2.00000
50 -8.8463 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 28683.25628-34145.57342 28177.02267 109.73361 -59.87772 -70.42089
Hartree 33103.11205-27851.91386 32145.25356 75.72305 -55.42504 -50.50859
E(xc) -1327.56614 -1328.82883 -1326.97353 0.06225 0.07656 -0.13622
Local -66042.50467 57735.43937-64555.52999 -190.63189 110.21182 112.96192
n-local 894.18815 910.61023 909.37001 0.26031 -1.42394 2.68200
augment -23.29104 -21.54971 -23.84537 0.10585 0.73336 1.81221
Kinetic 4563.52403 4536.43119 4510.69299 4.34811 6.38425 1.28814
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.7246836 -20.8283737 -19.4529965 -0.3987049 0.6793056 -2.3214433
in kB -3.5990617 -15.8661635 -14.8184600 -0.3037163 0.5174659 -1.7683762
external PRESSURE = -11.4278951 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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0.259E+02 0.622E+03 0.502E+02 -.495E+02 -.643E+03 -.565E+02 0.236E+02 0.210E+02 0.626E+01 0.188E-04 -.930E-03 0.618E-04
0.262E+02 0.624E+03 -.500E+02 -.500E+02 -.645E+03 0.565E+02 0.239E+02 0.210E+02 -.646E+01 -.449E-04 -.188E-02 -.669E-03
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0.263E+02 0.624E+03 0.505E+02 -.502E+02 -.645E+03 -.569E+02 0.239E+02 0.209E+02 0.637E+01 -.364E-04 -.224E-02 0.840E-04
0.259E+02 0.619E+03 -.504E+02 -.496E+02 -.639E+03 0.563E+02 0.237E+02 0.205E+02 -.590E+01 0.127E-04 -.123E-02 0.506E-03
0.412E+02 -.312E+03 0.493E+02 -.697E+02 0.312E+03 -.289E+02 0.285E+02 -.929E+00 -.204E+02 -.425E-03 0.414E-02 0.528E-03
-.472E+02 -.441E+03 -.228E+02 0.693E+02 0.462E+03 0.285E+02 -.221E+02 -.211E+02 -.572E+01 -.432E-03 0.265E-02 0.101E-02
0.259E+02 0.622E+03 0.502E+02 -.495E+02 -.642E+03 -.563E+02 0.236E+02 0.209E+02 0.618E+01 -.318E-04 -.919E-03 0.599E-04
0.261E+02 0.623E+03 -.500E+02 -.500E+02 -.644E+03 0.564E+02 0.238E+02 0.209E+02 -.645E+01 -.621E-04 -.190E-02 -.678E-03
-.447E+02 -.449E+03 0.672E+01 0.672E+02 0.470E+03 -.135E+02 -.225E+02 -.213E+02 0.678E+01 -.335E-03 0.264E-02 0.447E-03
-.191E+01 -.202E+03 -.134E+02 -.430E+00 0.198E+03 -.403E+01 0.240E+01 0.419E+01 0.175E+02 -.144E-02 0.648E-02 -.291E-02
0.261E+02 0.624E+03 0.507E+02 -.499E+02 -.645E+03 -.571E+02 0.238E+02 0.209E+02 0.639E+01 -.911E-04 -.225E-02 0.898E-04
0.260E+02 0.620E+03 -.505E+02 -.497E+02 -.641E+03 0.564E+02 0.237E+02 0.207E+02 -.595E+01 -.197E-04 -.125E-02 0.497E-03
0.405E+02 -.862E+02 0.311E+02 -.456E+02 0.871E+02 -.357E+02 0.513E+01 -.954E+00 0.451E+01 -.201E-03 0.378E-03 -.391E-04
-.412E+02 0.109E+03 -.308E+02 0.464E+02 -.110E+03 0.355E+02 -.527E+01 0.830E+00 -.466E+01 -.387E-04 -.145E-03 0.137E-04
-.417E+02 0.110E+03 0.311E+02 0.470E+02 -.111E+03 -.358E+02 -.531E+01 0.875E+00 0.470E+01 -.533E-04 -.309E-03 -.390E-04
0.415E+02 -.852E+02 -.290E+02 -.466E+02 0.862E+02 0.335E+02 0.510E+01 -.107E+01 -.446E+01 0.173E-04 0.428E-03 0.119E-03
0.421E+02 -.118E+03 0.241E+00 -.466E+02 0.123E+03 -.243E+01 0.483E+01 -.546E+01 0.261E+01 0.665E-04 0.732E-03 -.332E-03
-.416E+02 0.110E+03 -.310E+02 0.469E+02 -.111E+03 0.357E+02 -.529E+01 0.868E+00 -.470E+01 -.838E-04 -.323E-03 -.999E-04
-.412E+02 0.109E+03 0.303E+02 0.465E+02 -.110E+03 -.350E+02 -.528E+01 0.871E+00 0.465E+01 -.129E-04 -.167E-03 0.808E-04
-.361E+02 -.115E+03 0.221E+02 0.417E+02 0.121E+03 -.222E+02 -.563E+01 -.579E+01 0.462E-01 0.140E-03 0.835E-03 0.133E-03
0.373E+02 -.825E+02 0.296E+02 -.424E+02 0.834E+02 -.340E+02 0.513E+01 -.953E+00 0.440E+01 -.170E-03 0.473E-03 0.246E-05
-.412E+02 0.109E+03 -.309E+02 0.465E+02 -.110E+03 0.356E+02 -.528E+01 0.837E+00 -.468E+01 -.186E-04 -.153E-03 0.292E-04
-.416E+02 0.110E+03 0.311E+02 0.469E+02 -.111E+03 -.358E+02 -.530E+01 0.875E+00 0.470E+01 -.447E-04 -.309E-03 -.527E-04
0.346E+02 -.845E+02 -.334E+02 -.397E+02 0.855E+02 0.379E+02 0.505E+01 -.964E+00 -.447E+01 0.255E-04 0.420E-03 0.187E-04
-.417E+02 0.110E+03 -.310E+02 0.470E+02 -.111E+03 0.357E+02 -.530E+01 0.869E+00 -.470E+01 -.471E-04 -.329E-03 -.719E-04
-.412E+02 0.109E+03 0.305E+02 0.465E+02 -.110E+03 -.351E+02 -.527E+01 0.844E+00 0.465E+01 -.172E-04 -.167E-03 0.750E-04
0.117E+02 -.732E+02 -.124E+02 -.115E+02 0.713E+02 0.120E+02 -.504E+00 0.332E+01 0.856E+00 0.484E-03 -.976E-03 -.560E-03
0.232E+02 -.471E+03 -.379E+02 -.261E+02 0.482E+03 0.408E+02 0.316E+01 -.118E+02 -.312E+01 0.149E-02 0.187E-02 -.187E-02
-.210E+03 -.753E+03 -.722E+02 0.252E+03 0.767E+03 0.652E+02 -.424E+02 -.142E+02 0.700E+01 -.295E-02 0.396E-02 -.351E-02
0.253E+01 -.751E+03 0.348E+03 0.322E+01 0.769E+03 -.392E+03 -.579E+01 -.181E+02 0.448E+02 0.226E-02 0.337E-02 0.497E-02
0.482E+02 -.780E+03 -.334E+03 -.600E+02 0.797E+03 0.377E+03 0.118E+02 -.170E+02 -.433E+02 -.135E-02 0.303E-02 -.518E-02
0.192E+03 -.738E+03 0.351E+02 -.230E+03 0.750E+03 -.256E+02 0.383E+02 -.114E+02 -.959E+01 0.351E-02 0.357E-02 0.158E-02
0.920E+02 -.874E+03 -.133E+03 -.955E+02 0.909E+03 0.138E+03 0.310E+01 -.354E+02 -.488E+01 0.197E-02 -.407E-02 -.208E-02
-.175E+03 -.810E+03 0.241E+03 0.178E+03 0.815E+03 -.245E+03 -.261E+01 -.575E+01 0.298E+01 -.181E-02 -.301E-02 0.412E-02
-----------------------------------------------------------------------------------------------
-.790E+02 0.431E+02 0.214E+02 -.199E-12 0.250E-11 -.369E-12 0.790E+02 -.432E+02 -.214E+02 0.247E-02 0.352E-01 -.382E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50152 7.77914 0.68162 -0.002669 0.002150 0.005087
6.50489 9.75425 4.81886 -0.009681 0.001500 -0.015338
0.75341 7.77605 2.09159 -0.000531 -0.001320 -0.006837
0.75515 9.70447 3.44385 -0.002144 -0.004482 0.012765
6.56305 13.71510 4.73005 -0.047339 -0.046481 0.010467
0.79066 13.60808 3.32669 0.019782 0.028056 0.025165
6.49912 11.60943 0.71272 0.026631 -0.020439 -0.010264
6.47424 5.80800 4.79155 0.003695 0.001128 0.001777
0.75990 11.60763 2.08801 0.006984 0.002204 -0.001129
0.72629 5.78962 3.40254 0.002591 -0.001482 -0.001091
2.57970 16.67876 5.69653 0.027121 -0.015203 -0.128009
6.50366 7.79300 6.11725 0.003088 -0.005133 0.008643
6.50713 9.71881 10.17719 -0.000107 -0.012974 -0.013715
0.75532 7.80612 7.52075 0.003531 -0.013419 -0.009730
0.76285 9.78523 8.80377 -0.001685 -0.019958 0.029099
6.50537 13.59754 10.29509 0.053800 0.067484 -0.057866
0.75535 13.70739 8.92702 0.045896 -0.160584 0.017829
6.51548 11.75178 6.08805 -0.005304 0.007829 -0.009143
6.47474 5.78812 10.21617 0.003571 0.000903 0.000079
0.76099 11.76421 7.49790 -0.005896 0.162278 0.103056
0.72768 5.81194 8.83105 0.003690 -0.007731 -0.000596
2.66935 7.77870 0.68253 0.002180 -0.001133 0.001404
2.67541 9.74411 4.81248 0.002717 0.027405 -0.008733
4.58563 7.78017 2.09070 0.001054 -0.001154 -0.003286
4.59256 9.70899 3.44336 0.000655 -0.031401 0.019020
2.70804 13.66588 4.70078 0.057707 0.271658 0.163428
4.64498 13.64333 3.34888 -0.021086 0.023863 0.003338
2.68975 11.60741 0.72479 -0.013558 -0.000812 -0.017534
2.64269 5.80195 4.79031 0.003511 0.000902 0.001862
4.60192 11.62976 2.11745 0.003528 -0.039971 -0.038069
4.55869 5.79257 3.40198 0.003157 0.002454 -0.002303
2.66908 7.78639 6.11647 0.003549 -0.000094 0.003849
2.67928 9.71963 10.18156 -0.003163 -0.002284 -0.003916
4.58621 7.79802 7.51555 0.001239 -0.002677 -0.005878
4.59271 9.77175 8.80171 -0.000147 0.008228 0.013694
2.68162 13.59217 10.30826 -0.108866 0.009881 -0.013578
4.58189 13.67878 8.91760 -0.059126 0.050411 -0.063230
2.68255 11.73150 6.09812 -0.022275 0.086275 -0.016610
2.64280 5.78785 10.21730 0.003312 -0.000396 0.000805
4.60015 11.75683 7.50012 -0.001290 0.020997 0.029853
4.55841 5.80737 8.83099 0.003936 -0.002847 -0.002164
4.61512 16.72094 8.03488 -0.227648 0.215461 -0.283321
2.71924 15.02960 5.63866 -0.008081 0.073793 -0.109348
0.85843 14.92996 2.29008 0.003930 0.000850 0.015232
2.55853 4.50434 5.86443 0.000754 -0.001814 0.001179
0.64093 4.48192 2.34037 -0.000559 -0.003967 -0.001627
2.77309 14.91297 0.50211 0.051727 -0.012774 -0.004665
0.95465 15.15769 8.20116 -0.296574 0.731807 -0.386562
2.55749 4.48313 0.44567 -0.000549 -0.004062 -0.000487
0.64328 4.52590 7.74322 -0.000547 -0.007602 -0.002844
6.53775 15.05004 5.70267 -0.018886 -0.058855 0.013773
4.70885 14.93764 2.28018 0.012306 -0.020223 0.040785
6.38921 4.51217 5.86786 -0.000133 -0.002446 0.000537
4.47486 4.48539 2.33917 -0.000502 -0.002574 0.000340
6.60690 14.92805 0.47863 -0.010080 -0.009252 0.005100
4.54333 15.07609 8.04885 0.059566 0.045969 0.070323
6.39021 4.48384 0.44501 -0.000341 -0.001838 -0.000678
4.47358 4.51949 7.74536 0.000559 -0.005552 -0.001656
0.09459 15.03359 1.63847 -0.019989 -0.000707 -0.010983
7.14978 4.42686 6.51969 0.002612 -0.001961 -0.001541
1.39986 4.39103 1.68919 0.001658 -0.002586 -0.000868
2.00888 15.03314 1.15121 -0.007996 0.007535 0.003901
0.30752 15.83539 7.87124 0.327150 -0.692100 0.422529
7.14849 4.39391 1.09737 0.002052 -0.003451 -0.001942
1.40524 4.43452 7.09401 0.001915 -0.005023 -0.001547
7.24028 15.73328 5.67612 -0.014899 0.080937 -0.089783
3.93590 15.04150 1.63625 -0.020107 0.004112 0.025691
3.31806 4.41828 6.51694 0.004324 -0.001505 -0.001216
5.23317 4.39451 1.68709 0.001785 -0.001249 0.000936
5.84520 15.03440 1.13486 -0.032869 0.049896 0.032904
3.31656 4.39313 1.09687 0.001201 -0.002013 -0.000426
5.23505 4.43192 7.09486 0.002579 -0.005396 -0.000820
3.40295 18.78295 7.02359 -0.360780 1.399642 0.474811
3.54255 17.39510 6.89222 0.227367 -0.719466 -0.227353
6.15995 17.10196 7.81322 -0.086225 -0.050083 0.026537
2.73948 17.20007 4.19358 -0.043604 -0.134141 0.302908
4.24127 17.23731 9.50120 0.099088 -0.077542 -0.084167
1.00105 16.92115 6.04180 0.186603 0.001749 -0.176786
3.27099 19.82314 7.22897 -0.361893 -0.441409 0.472913
4.43756 18.91240 5.57853 0.543029 -0.725794 -0.543978
-----------------------------------------------------------------------------------
total drift: 0.016488 0.005197 0.036780
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -443.8658412630 eV
energy without entropy= -443.7876709715 energy(sigma->0) = -443.83978450
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.725 0.925 0.057 1.706
2 0.724 0.927 0.061 1.711
3 0.725 0.925 0.057 1.706
4 0.723 0.932 0.062 1.717
5 0.705 0.923 0.165 1.793
6 0.710 0.927 0.153 1.790
7 0.726 0.940 0.060 1.725
8 0.706 0.915 0.148 1.770
9 0.726 0.939 0.059 1.724
10 0.706 0.917 0.149 1.772
11 0.624 0.929 0.459 2.011
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.716
14 0.725 0.924 0.057 1.706
15 0.724 0.922 0.060 1.706
16 0.712 0.926 0.153 1.790
17 0.705 0.918 0.173 1.796
18 0.726 0.919 0.056 1.701
19 0.706 0.917 0.149 1.773
20 0.727 0.915 0.055 1.696
21 0.706 0.915 0.149 1.771
22 0.725 0.925 0.057 1.706
23 0.723 0.926 0.061 1.711
24 0.725 0.925 0.057 1.706
25 0.723 0.933 0.062 1.719
26 0.704 0.912 0.165 1.781
27 0.711 0.921 0.152 1.784
28 0.726 0.941 0.059 1.726
29 0.706 0.915 0.149 1.770
30 0.726 0.939 0.059 1.724
31 0.706 0.916 0.149 1.771
32 0.725 0.926 0.057 1.708
33 0.723 0.930 0.062 1.715
34 0.725 0.925 0.057 1.708
35 0.723 0.924 0.060 1.707
36 0.711 0.924 0.153 1.789
37 0.704 0.915 0.168 1.787
38 0.725 0.919 0.056 1.700
39 0.706 0.917 0.149 1.773
40 0.725 0.917 0.055 1.698
41 0.706 0.915 0.149 1.771
42 0.624 0.941 0.474 2.039
43 1.237 2.961 0.005 4.203
44 1.247 2.936 0.009 4.192
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.937 0.009 4.193
48 1.239 2.950 0.009 4.198
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.189
51 1.244 2.944 0.010 4.198
52 1.247 2.936 0.009 4.192
53 1.247 2.932 0.009 4.189
54 1.247 2.932 0.009 4.188
55 1.248 2.934 0.009 4.192
56 1.237 2.966 0.005 4.209
57 1.247 2.932 0.009 4.188
58 1.247 2.933 0.009 4.189
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.140 0.005 0.000 0.146
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.145 0.006 0.000 0.152
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.137 0.006 0.000 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.115 0.006 0.000 0.121
74 0.997 2.107 0.007 3.111
75 1.473 3.751 0.005 5.229
76 1.475 3.744 0.006 5.225
77 1.475 3.747 0.006 5.227
78 1.472 3.752 0.005 5.228
79 1.478 3.695 0.005 5.178
80 1.497 3.575 0.001 5.073
--------------------------------------------------
tot 61.80 110.30 4.99 177.08
total amount of memory used by VASP MPI-rank0 810219. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9204. 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): 828.185
User time (sec): 826.330
System time (sec): 1.856
Elapsed time (sec): 828.217
Maximum memory used (kb): 1599772.
Average memory used (kb): N/A
Minor page faults: 178550
Major page faults: 0
Voluntary context switches: 8866