iterations/neb0_image04_iter23_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 13:16:39
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 0.098 0.383 0.318- 9 2.34 3 2.36 2 2.36 23 2.36
5 0.856 0.542 0.437- 51 1.65 6 2.36 27 2.37 18 2.39
6 0.103 0.537 0.307- 44 1.68 9 2.35 5 2.36 26 2.37
7 0.848 0.458 0.066- 13 2.34 16 2.35 30 2.36 9 2.37
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 2.37
10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38
11 0.334 0.659 0.527- 76 1.59 78 1.65 43 1.66 74 1.68
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 1 2.36 35 2.36 15 2.36
14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.38
15 0.099 0.386 0.812- 14 2.36 13 2.36 33 2.36 20 2.37
16 0.848 0.537 0.950- 55 1.68 7 2.35 37 2.36 17 2.37
17 0.098 0.543 0.823- 48 1.63 16 2.37 36 2.38 20 2.44
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 0.464 0.692- 15 2.37 18 2.37 38 2.38 17 2.44
21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.38
22 0.348 0.307 0.063- 33 2.36 24 2.38 39 2.38 3 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 0.354 0.540 0.434- 43 1.65 6 2.37 27 2.37 38 2.40
27 0.606 0.538 0.308- 52 1.68 30 2.36 26 2.37 5 2.37
28 0.351 0.458 0.067- 33 2.34 36 2.35 9 2.36 30 2.36
29 0.345 0.229 0.442- 45 1.69 31 2.37 10 2.37 32 2.39
30 0.601 0.459 0.195- 25 2.33 27 2.36 7 2.36 28 2.36
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 0.940- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.599 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.812- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.349 0.537 0.951- 47 1.68 28 2.35 37 2.35 17 2.38
37 0.597 0.540 0.823- 56 1.64 36 2.35 16 2.36 40 2.39
38 0.350 0.463 0.563- 23 2.37 40 2.38 20 2.38 26 2.40
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 0.661 0.740- 77 1.60 75 1.61 56 1.65 74 1.69
43 0.359 0.595 0.518- 26 1.65 11 1.66
44 0.112 0.589 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 0.127 0.599 0.755- 63 0.96 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 0.211- 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 1.64 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 0.038 0.623 0.730- 48 0.96
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.944 0.621 0.522- 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 0.173 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 0.440 0.744 0.652- 79 0.89
74 0.461 0.686 0.636- 11 1.68 42 1.69
75 0.805 0.675 0.721- 42 1.61
76 0.362 0.678 0.388- 11 1.59
77 0.554 0.680 0.877- 42 1.60
78 0.125 0.669 0.557- 11 1.65
79 0.425 0.779 0.669- 73 0.89
80 0.588 0.748 0.510-
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)
0.848375540 0.307132500 0.062871600
0.848781980 0.385126790 0.444688590
0.098294210 0.307001600 0.193047130
0.098456150 0.383164780 0.317766980
0.856228300 0.541620510 0.436781730
0.103275130 0.537321740 0.306988470
0.848180140 0.458336970 0.065743330
0.844889320 0.229326410 0.442155610
0.099203380 0.458320300 0.192700850
0.094796130 0.228584420 0.313950350
0.333793900 0.659491430 0.526853440
0.848715630 0.307682020 0.564442340
0.849113990 0.383726460 0.939122780
0.098589580 0.308154690 0.694013750
0.099478430 0.386226610 0.812384420
0.847800350 0.536930250 0.949951590
0.098401710 0.542634000 0.822784720
0.850081610 0.463986700 0.561743930
0.844975020 0.228526890 0.942679910
0.099035230 0.464395050 0.692063590
0.095001790 0.229451430 0.814832060
0.348326030 0.307106320 0.062943050
0.349066070 0.384786110 0.444103430
0.598369700 0.307166380 0.192999690
0.599279220 0.383295130 0.317791000
0.353885490 0.540371890 0.434482840
0.606263250 0.538392780 0.308430590
0.350959880 0.458328840 0.066795000
0.344907950 0.229082790 0.442022760
0.600540780 0.458973300 0.195034810
0.594919680 0.228702790 0.313906840
0.348326230 0.307434120 0.564347220
0.349576940 0.383768790 0.939582080
0.598503500 0.307874400 0.693540320
0.599276700 0.385821220 0.812143320
0.349472910 0.536676440 0.951033270
0.597327520 0.540264220 0.822980560
0.349966830 0.463358000 0.562799770
0.344905140 0.228510030 0.942784090
0.600264890 0.464268100 0.692342630
0.594899010 0.229281780 0.814842060
0.601692020 0.660594900 0.740452530
0.359474010 0.594526220 0.518207670
0.111843760 0.589483230 0.211441450
0.333869670 0.177856960 0.541181070
0.083592700 0.176949340 0.215912180
0.362050750 0.588717820 0.046381120
0.127381320 0.599236350 0.754810150
0.333696240 0.176993200 0.041148400
0.083896900 0.178656170 0.714468360
0.852500310 0.594268460 0.525856830
0.613887440 0.589820670 0.211094870
0.833742360 0.178159250 0.541483380
0.583907400 0.177085910 0.215819750
0.862146120 0.589355960 0.044313710
0.593178070 0.595316020 0.742950410
0.833849080 0.177031000 0.041094290
0.583749990 0.178418480 0.714667100
0.012337660 0.593578020 0.151280970
0.933034220 0.174759970 0.601597480
0.182690830 0.173344030 0.155867770
0.262244290 0.593589710 0.106037050
0.037721550 0.623293120 0.729896530
0.932863840 0.173449690 0.101241330
0.183383610 0.175041040 0.654602510
0.944122300 0.621238250 0.522424470
0.513643330 0.593862200 0.151238070
0.433039050 0.174427810 0.601348910
0.682910660 0.173474320 0.155686500
0.762817020 0.593718250 0.104565340
0.432792890 0.173420640 0.101209370
0.683172990 0.174942660 0.654684370
0.439759540 0.744285100 0.651559310
0.461368040 0.686320310 0.635885550
0.804985360 0.675062950 0.720876830
0.362350430 0.677855520 0.387877820
0.554218630 0.680480020 0.876987000
0.124676150 0.668566760 0.556974170
0.424798680 0.778512530 0.669014460
0.588148210 0.748136430 0.509639750
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)
0.84837554 0.30713250 0.06287160
0.84878198 0.38512679 0.44468859
0.09829421 0.30700160 0.19304713
0.09845615 0.38316478 0.31776698
0.85622830 0.54162051 0.43678173
0.10327513 0.53732174 0.30698847
0.84818014 0.45833697 0.06574333
0.84488932 0.22932641 0.44215561
0.09920338 0.45832030 0.19270085
0.09479613 0.22858442 0.31395035
0.33379390 0.65949143 0.52685344
0.84871563 0.30768202 0.56444234
0.84911399 0.38372646 0.93912278
0.09858958 0.30815469 0.69401375
0.09947843 0.38622661 0.81238442
0.84780035 0.53693025 0.94995159
0.09840171 0.54263400 0.82278472
0.85008161 0.46398670 0.56174393
0.84497502 0.22852689 0.94267991
0.09903523 0.46439505 0.69206359
0.09500179 0.22945143 0.81483206
0.34832603 0.30710632 0.06294305
0.34906607 0.38478611 0.44410343
0.59836970 0.30716638 0.19299969
0.59927922 0.38329513 0.31779100
0.35388549 0.54037189 0.43448284
0.60626325 0.53839278 0.30843059
0.35095988 0.45832884 0.06679500
0.34490795 0.22908279 0.44202276
0.60054078 0.45897330 0.19503481
0.59491968 0.22870279 0.31390684
0.34832623 0.30743412 0.56434722
0.34957694 0.38376879 0.93958208
0.59850350 0.30787440 0.69354032
0.59927670 0.38582122 0.81214332
0.34947291 0.53667644 0.95103327
0.59732752 0.54026422 0.82298056
0.34996683 0.46335800 0.56279977
0.34490514 0.22851003 0.94278409
0.60026489 0.46426810 0.69234263
0.59489901 0.22928178 0.81484206
0.60169202 0.66059490 0.74045253
0.35947401 0.59452622 0.51820767
0.11184376 0.58948323 0.21144145
0.33386967 0.17785696 0.54118107
0.08359270 0.17694934 0.21591218
0.36205075 0.58871782 0.04638112
0.12738132 0.59923635 0.75481015
0.33369624 0.17699320 0.04114840
0.08389690 0.17865617 0.71446836
0.85250031 0.59426846 0.52585683
0.61388744 0.58982067 0.21109487
0.83374236 0.17815925 0.54148338
0.58390740 0.17708591 0.21581975
0.86214612 0.58935596 0.04431371
0.59317807 0.59531602 0.74295041
0.83384908 0.17703100 0.04109429
0.58374999 0.17841848 0.71466710
0.01233766 0.59357802 0.15128097
0.93303422 0.17475997 0.60159748
0.18269083 0.17334403 0.15586777
0.26224429 0.59358971 0.10603705
0.03772155 0.62329312 0.72989653
0.93286384 0.17344969 0.10124133
0.18338361 0.17504104 0.65460251
0.94412230 0.62123825 0.52242447
0.51364333 0.59386220 0.15123807
0.43303905 0.17442781 0.60134891
0.68291066 0.17347432 0.15568650
0.76281702 0.59371825 0.10456534
0.43279289 0.17342064 0.10120937
0.68317299 0.17494266 0.65468437
0.43975954 0.74428510 0.65155931
0.46136804 0.68632031 0.63588555
0.80498536 0.67506295 0.72087683
0.36235043 0.67785552 0.38787782
0.55421863 0.68048002 0.87698700
0.12467615 0.66856676 0.55697417
0.42479868 0.77851253 0.66901446
0.58814821 0.74813643 0.50963975
position of ions in cartesian coordinates (Angst):
6.50118660 7.77849912 0.68135588
6.50430119 9.75379811 4.81920587
0.75323836 7.77518392 2.09210194
0.75447932 9.70410785 3.44372338
6.56136309 13.71718936 4.73351717
0.79140765 13.60831785 3.32691387
6.49968923 11.60793377 0.71247756
6.47447135 5.80796652 4.79175531
0.76020542 11.60751158 2.08834921
0.72643222 5.78917474 3.40236157
2.55789604 16.70241185 5.70964771
6.50379274 7.79241637 6.11700839
6.50684542 9.71833307 10.17751774
0.75550181 7.80438731 7.52120745
0.76231316 9.78165237 8.80402118
6.49677886 13.59840290 10.29487237
0.75406214 13.74285721 8.91673193
6.51426039 11.75101996 6.08776502
6.47512808 5.78771772 10.21606728
0.75891687 11.76136192 7.50007306
0.72800822 5.81113281 8.83054689
2.66925720 7.77783608 0.68213020
2.67492820 9.74516998 4.81286434
4.58536685 7.77935717 2.09158782
4.59233659 9.70740912 3.44398369
2.71185990 13.68556656 4.70860350
4.64585591 13.63544322 3.34254250
2.68944066 11.60772787 0.72387478
2.64306411 5.80179656 4.79031558
4.60200405 11.62404959 2.11364295
4.55892900 5.79217260 3.40189004
2.66925873 7.78613801 6.11597755
2.67884305 9.71940513 10.18249529
4.58639217 7.79728863 7.51607677
4.59231728 9.77138538 8.80140832
2.67804586 13.59197485 10.30659482
4.57738052 13.68283969 8.91885430
2.68183081 11.73509738 6.09920744
2.64304258 5.78729072 10.21719631
4.59988988 11.75814675 7.50309709
4.55877060 5.80683622 8.83065526
4.61082612 16.73035856 8.02447659
2.75468529 15.05708995 5.61595125
0.85706992 14.92937018 2.29144597
2.55847667 4.50444094 5.86491996
0.64057922 4.48145437 2.33989643
2.77443110 14.90998525 0.50264426
0.97613579 15.17637965 8.18007385
2.55714766 4.48256518 0.44593591
0.64291033 4.52468189 7.74287938
6.53279513 15.05056187 5.69884719
4.70428084 14.93791625 2.28768999
6.38905108 4.51209680 5.86819617
4.47454080 4.48491317 2.33889474
6.60671193 14.92614691 0.48023920
4.54558287 15.07709259 8.05154676
6.38986888 4.48352251 0.44534951
4.47333455 4.51866211 7.74503318
0.09454472 15.03307565 1.63947120
7.14993453 4.42600595 6.51966831
1.39997810 4.39014557 1.68917955
2.00960422 15.03337171 1.14915108
0.28906401 15.78564622 7.91007847
7.14862889 4.39282154 1.09717862
1.40528694 4.43312439 7.09409760
7.23490360 15.73360417 5.66164981
3.93610020 15.04027285 1.63900629
3.31842154 4.41759360 6.51697449
5.23321268 4.39344532 1.68721508
5.84554311 15.03662714 1.13320178
3.31653520 4.39208581 1.09683226
5.23522294 4.43063280 7.09498474
3.36992133 18.84991330 7.06111765
3.53550943 17.38188544 6.89125704
6.16868331 17.09677928 7.81232963
2.77672758 17.16750447 4.20353278
4.24703278 17.23397308 9.50413614
0.95540581 16.93225548 6.03607389
3.25527476 19.71676404 7.25028365
4.50703855 18.94745285 5.52309848
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 38132
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 38184
maximum and minimum number of plane-waves per node : 38281 38132
maximum number of plane-waves: 38281
maximum index in each direction:
IXMAX= 12 IYMAX= 41 IZMAX= 17
IXMIN= -12 IYMIN= -41 IZMIN= -18
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 168 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 810225. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9210. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2356
Maximum index for augmentation-charges 4211 (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) : 0.2092781E+04 (-0.1161380E+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 = 22750.58293808
-Hartree energ DENC = -36925.62233405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.85542506
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00708198
eigenvalues EBANDS = -542.12909357
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2092.78137038 eV
energy without entropy = 2092.77428840 energy(sigma->0) = 2092.77900972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.2232764E+04 (-0.2141215E+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 = 22750.58293808
-Hartree energ DENC = -36925.62233405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.85542506
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00863477
eigenvalues EBANDS = -2774.87759200
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.98284480 eV
energy without entropy = -139.97421003 energy(sigma->0) = -139.97996654
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.3254211E+03 (-0.3219285E+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 = 22750.58293808
-Hartree energ DENC = -36925.62233405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.85542506
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02938021
eigenvalues EBANDS = -3100.27789948
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -465.40389772 eV
energy without entropy = -465.37451751 energy(sigma->0) = -465.39410432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.1272890E+02 (-0.1267572E+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 = 22750.58293808
-Hartree energ DENC = -36925.62233405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.85542506
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03135386
eigenvalues EBANDS = -3113.00482093
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.13279282 eV
energy without entropy = -478.10143896 energy(sigma->0) = -478.12234153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.4471395E+00 (-0.4469106E+00)
number of electron 326.0000005 magnetization
augmentation part 12.2873919 magnetization
Broyden mixing:
rms(total) = 0.42994E+01 rms(broyden)= 0.42961E+01
rms(prec ) = 0.44962E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22750.58293808
-Hartree energ DENC = -36925.62233405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.85542506
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03137334
eigenvalues EBANDS = -3113.45194092
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.57993229 eV
energy without entropy = -478.54855895 energy(sigma->0) = -478.56947451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.3131453E+02 (-0.1469486E+02)
number of electron 326.0000013 magnetization
augmentation part 8.4276463 magnetization
Broyden mixing:
rms(total) = 0.38621E+01 rms(broyden)= 0.38595E+01
rms(prec ) = 0.41592E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5795
0.5795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22750.58293808
-Hartree energ DENC = -37324.50183850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.61007026
PAW double counting = 19914.77157775 -19246.06575489
entropy T*S EENTRO = 0.00815166
eigenvalues EBANDS = -2703.55242421
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.26540564 eV
energy without entropy = -447.27355730 energy(sigma->0) = -447.26812286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.6797634E+01 (-0.2667205E+02)
number of electron 326.0000011 magnetization
augmentation part 9.4680781 magnetization
Broyden mixing:
rms(total) = 0.21018E+01 rms(broyden)= 0.20985E+01
rms(prec ) = 0.22187E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7731
1.1519 0.3943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22750.58293808
-Hartree energ DENC = -37356.18074730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.42145734
PAW double counting = 23892.52430569 -23222.52511394
entropy T*S EENTRO = -0.02987054
eigenvalues EBANDS = -2679.73788341
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -454.06303988 eV
energy without entropy = -454.03316934 energy(sigma->0) = -454.05308303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.6022835E+01 (-0.9059073E+00)
number of electron 326.0000011 magnetization
augmentation part 9.5282845 magnetization
Broyden mixing:
rms(total) = 0.12765E+01 rms(broyden)= 0.12763E+01
rms(prec ) = 0.13856E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1510
0.4449 0.9607 2.0474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22750.58293808
-Hartree energ DENC = -37400.76651055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.75040993
PAW double counting = 29103.00125095 -28433.62542632
entropy T*S EENTRO = 0.00150297
eigenvalues EBANDS = -2632.86624382
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.04020456 eV
energy without entropy = -448.04170753 energy(sigma->0) = -448.04070555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.2611172E+01 (-0.2071069E+01)
number of electron 326.0000014 magnetization
augmentation part 9.0071345 magnetization
Broyden mixing:
rms(total) = 0.92847E+00 rms(broyden)= 0.92375E+00
rms(prec ) = 0.99746E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9325
2.0343 0.9896 0.4258 0.2803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22750.58293808
-Hartree energ DENC = -37429.95916479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.80843189
PAW double counting = 34910.07118688 -34241.71509239
entropy T*S EENTRO = 0.01492068
eigenvalues EBANDS = -2606.11412667
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.42903212 eV
energy without entropy = -445.44395280 energy(sigma->0) = -445.43400568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.8193094E+00 (-0.3813693E+00)
number of electron 326.0000010 magnetization
augmentation part 8.9221349 magnetization
Broyden mixing:
rms(total) = 0.10260E+01 rms(broyden)= 0.10249E+01
rms(prec ) = 0.10869E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8320
1.9832 0.9829 0.4351 0.3794 0.3794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22750.58293808
-Hartree energ DENC = -37431.24246928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.90841135
PAW double counting = 35053.25524937 -34384.76139290
entropy T*S EENTRO = 0.03976607
eigenvalues EBANDS = -2604.27409958
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.60972269 eV
energy without entropy = -444.64948876 energy(sigma->0) = -444.62297805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.5591254E+00 (-0.7370304E-01)
number of electron 326.0000016 magnetization
augmentation part 9.1045388 magnetization
Broyden mixing:
rms(total) = 0.60444E+00 rms(broyden)= 0.60311E+00
rms(prec ) = 0.65282E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8824
1.7581 0.9264 0.9264 0.8887 0.4736 0.3213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22750.58293808
-Hartree energ DENC = -37430.59642758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.63922424
PAW double counting = 34724.18733896 -34055.44795884
entropy T*S EENTRO = 0.00171372
eigenvalues EBANDS = -2604.29930003
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.05059724 eV
energy without entropy = -444.05231096 energy(sigma->0) = -444.05116848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.3500217E+00 (-0.9715595E+00)
number of electron 326.0000010 magnetization
augmentation part 9.5008753 magnetization
Broyden mixing:
rms(total) = 0.70952E+00 rms(broyden)= 0.70456E+00
rms(prec ) = 0.81797E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9105
2.1619 1.0049 1.0049 0.7285 0.7285 0.4491 0.2954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22750.58293808
-Hartree energ DENC = -37430.46610596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.38189583
PAW double counting = 33990.32244699 -33321.10084993
entropy T*S EENTRO = 0.01557593
eigenvalues EBANDS = -2605.01839404
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40061890 eV
energy without entropy = -444.41619483 energy(sigma->0) = -444.40581088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.1424928E+00 (-0.4240963E+00)
number of electron 325.9999990 magnetization
augmentation part 8.8468151 magnetization
Broyden mixing:
rms(total) = 0.11198E+01 rms(broyden)= 0.11125E+01
rms(prec ) = 0.11874E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7964
2.1539 1.0044 1.0044 0.7268 0.7268 0.4496 0.2951 0.0100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22750.58293808
-Hartree energ DENC = -37430.13638720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.57930409
PAW double counting = 34880.92668171 -34211.80772561
entropy T*S EENTRO = -0.02565254
eigenvalues EBANDS = -2606.25915886
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.25812612 eV
energy without entropy = -444.23247358 energy(sigma->0) = -444.24957527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) : 0.3425892E+00 (-0.2583222E-01)
number of electron 325.9999995 magnetization
augmentation part 8.8429218 magnetization
Broyden mixing:
rms(total) = 0.96772E+00 rms(broyden)= 0.96760E+00
rms(prec ) = 0.10396E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7539
2.0088 1.0019 1.0019 0.7858 0.7858 0.4570 0.2956 0.2240 0.2240
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22750.58293808
-Hartree energ DENC = -37430.41373359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.61538165
PAW double counting = 34861.38138863 -34192.24473488
entropy T*S EENTRO = -0.06882728
eigenvalues EBANDS = -2605.64982370
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.91553688 eV
energy without entropy = -443.84670960 energy(sigma->0) = -443.89259446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.3765922E+00 (-0.1304420E+00)
number of electron 326.0000004 magnetization
augmentation part 9.0769107 magnetization
Broyden mixing:
rms(total) = 0.53246E+00 rms(broyden)= 0.53061E+00
rms(prec ) = 0.56005E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7768
1.7076 1.7076 1.0598 0.7357 0.7357 0.4365 0.4365 0.4210 0.3106 0.2173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22750.58293808
-Hartree energ DENC = -37427.59160390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.17481948
PAW double counting = 34408.27355413 -33738.93367765
entropy T*S EENTRO = -0.07910235
eigenvalues EBANDS = -2607.84774668
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.53894469 eV
energy without entropy = -443.45984234 energy(sigma->0) = -443.51257724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.6544031E-01 (-0.8178204E-01)
number of electron 326.0000005 magnetization
augmentation part 9.3229602 magnetization
Broyden mixing:
rms(total) = 0.43100E+00 rms(broyden)= 0.42893E+00
rms(prec ) = 0.46874E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8425
2.2328 1.8106 1.2148 0.8258 0.8258 0.5778 0.4885 0.3708 0.3708 0.3294
0.2206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22750.58293808
-Hartree energ DENC = -37426.07320616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.07509150
PAW double counting = 34172.92315282 -33503.38158716
entropy T*S EENTRO = -0.07575609
eigenvalues EBANDS = -2609.53689218
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.60438500 eV
energy without entropy = -443.52862891 energy(sigma->0) = -443.57913297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.3183379E-02 (-0.1813351E-01)
number of electron 326.0000010 magnetization
augmentation part 9.2893430 magnetization
Broyden mixing:
rms(total) = 0.22732E+00 rms(broyden)= 0.22533E+00
rms(prec ) = 0.24523E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8278
2.4274 1.3906 1.3906 0.8627 0.8627 0.6397 0.6397 0.3697 0.3697 0.4268
0.3316 0.2226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22750.58293808
-Hartree energ DENC = -37426.84700909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28926403
PAW double counting = 34275.51309106 -33605.96449543
entropy T*S EENTRO = -0.08578952
eigenvalues EBANDS = -2608.97744172
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.60756838 eV
energy without entropy = -443.52177886 energy(sigma->0) = -443.57897187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.3662774E-01 (-0.4634418E-02)
number of electron 326.0000011 magnetization
augmentation part 9.2722811 magnetization
Broyden mixing:
rms(total) = 0.14528E+00 rms(broyden)= 0.14431E+00
rms(prec ) = 0.16059E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8863
2.5222 1.5700 1.5700 0.9199 0.9199 0.8391 0.7127 0.7127 0.3770 0.3770
0.4532 0.3269 0.2220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22750.58293808
-Hartree energ DENC = -37428.92504947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39632813
PAW double counting = 34448.62721704 -33779.15319469
entropy T*S EENTRO = -0.07737769
eigenvalues EBANDS = -2606.97693171
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.64419612 eV
energy without entropy = -443.56681843 energy(sigma->0) = -443.61840356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.1627203E-01 (-0.3302513E-02)
number of electron 326.0000013 magnetization
augmentation part 9.2405271 magnetization
Broyden mixing:
rms(total) = 0.74636E-01 rms(broyden)= 0.73580E-01
rms(prec ) = 0.81437E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9382
2.5774 1.6460 1.6460 1.5619 1.0372 0.8195 0.8195 0.6364 0.6364 0.3763
0.3763 0.4511 0.3280 0.2220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22750.58293808
-Hartree energ DENC = -37430.42186611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.51286490
PAW double counting = 34606.56048378 -33937.11455751
entropy T*S EENTRO = -0.06802208
eigenvalues EBANDS = -2605.59418341
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.66046815 eV
energy without entropy = -443.59244606 energy(sigma->0) = -443.63779412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.1067474E-01 (-0.1572453E-02)
number of electron 326.0000010 magnetization
augmentation part 9.2150128 magnetization
Broyden mixing:
rms(total) = 0.12125E+00 rms(broyden)= 0.12007E+00
rms(prec ) = 0.12608E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9282
2.6087 1.6761 1.6761 1.3336 0.9432 0.9432 1.0118 0.7144 0.7144 0.3759
0.3759 0.5448 0.4553 0.3283 0.2220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22750.58293808
-Hartree energ DENC = -37431.21265928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.61251189
PAW double counting = 34680.44617643 -34011.01629648
entropy T*S EENTRO = -0.08748790
eigenvalues EBANDS = -2604.87819984
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.67114289 eV
energy without entropy = -443.58365499 energy(sigma->0) = -443.64198026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.8262448E-02 (-0.1355270E-02)
number of electron 326.0000012 magnetization
augmentation part 9.2149198 magnetization
Broyden mixing:
rms(total) = 0.32782E-01 rms(broyden)= 0.29521E-01
rms(prec ) = 0.32822E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9452
2.6556 2.1402 1.4690 1.4690 0.9517 0.9517 0.8195 0.8195 0.8270 0.8270
0.3759 0.3759 0.4452 0.4452 0.3285 0.2220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22750.58293808
-Hartree energ DENC = -37431.08607981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.62423476
PAW double counting = 34697.68579155 -34028.27010405
entropy T*S EENTRO = -0.06983741
eigenvalues EBANDS = -2605.01169777
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.66288044 eV
energy without entropy = -443.59304303 energy(sigma->0) = -443.63960130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.9492097E-02 (-0.2955363E-03)
number of electron 326.0000012 magnetization
augmentation part 9.2156781 magnetization
Broyden mixing:
rms(total) = 0.43844E-01 rms(broyden)= 0.43588E-01
rms(prec ) = 0.46507E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9622
2.7049 1.8884 1.7007 1.7007 1.1429 0.9201 0.9201 0.8504 0.8504 0.7222
0.7222 0.3759 0.3759 0.4663 0.4663 0.3284 0.2220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22750.58293808
-Hartree energ DENC = -37430.51116083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.61359745
PAW double counting = 34680.80586514 -34011.38573929
entropy T*S EENTRO = -0.06749457
eigenvalues EBANDS = -2605.59225273
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.67237254 eV
energy without entropy = -443.60487797 energy(sigma->0) = -443.64987435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.4069452E-04 (-0.3734919E-03)
number of electron 326.0000011 magnetization
augmentation part 9.1976817 magnetization
Broyden mixing:
rms(total) = 0.26433E-01 rms(broyden)= 0.25889E-01
rms(prec ) = 0.29287E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0490
2.9027 2.5770 2.5770 1.4478 1.4478 0.9542 0.9542 0.8150 0.8150 0.7100
0.7100 0.7292 0.3759 0.3759 0.4632 0.4768 0.3284 0.2220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22750.58293808
-Hartree energ DENC = -37430.26382749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.63376344
PAW double counting = 34689.03821669 -34019.62226050
entropy T*S EENTRO = -0.07354358
eigenvalues EBANDS = -2605.84949269
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.67233184 eV
energy without entropy = -443.59878826 energy(sigma->0) = -443.64781732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) :-0.4652645E-02 (-0.5616177E-03)
number of electron 326.0000011 magnetization
augmentation part 9.2112481 magnetization
Broyden mixing:
rms(total) = 0.39335E-01 rms(broyden)= 0.38932E-01
rms(prec ) = 0.41814E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0395
3.3762 2.6400 2.0953 1.5074 1.5074 0.9256 0.9256 0.9964 0.6790 0.6790
0.7763 0.7111 0.7111 0.3759 0.3759 0.4591 0.4591 0.3284 0.2220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22750.58293808
-Hartree energ DENC = -37430.22300032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.65078485
PAW double counting = 34700.52455518 -34031.11261684
entropy T*S EENTRO = -0.07971826
eigenvalues EBANDS = -2605.90180138
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.67698449 eV
energy without entropy = -443.59726623 energy(sigma->0) = -443.65041174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.6515119E-03 (-0.7882588E-04)
number of electron 326.0000012 magnetization
augmentation part 9.2149278 magnetization
Broyden mixing:
rms(total) = 0.21557E-01 rms(broyden)= 0.21414E-01
rms(prec ) = 0.24177E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0330
3.5473 2.6224 1.9680 1.4743 1.4743 0.8000 0.8000 0.8667 0.8667 0.9077
0.9077 0.7846 0.7846 0.3759 0.3759 0.6313 0.4613 0.4613 0.3284 0.2220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22750.58293808
-Hartree energ DENC = -37430.06760163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.64395955
PAW double counting = 34694.89177343 -34025.47835262
entropy T*S EENTRO = -0.07637868
eigenvalues EBANDS = -2606.05454531
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.67633298 eV
energy without entropy = -443.59995429 energy(sigma->0) = -443.65087342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.8186283E-03 (-0.1415122E-03)
number of electron 326.0000012 magnetization
augmentation part 9.2051423 magnetization
Broyden mixing:
rms(total) = 0.84592E-02 rms(broyden)= 0.82726E-02
rms(prec ) = 0.90529E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1140
4.6543 2.5746 2.1042 1.5932 1.5932 1.1115 1.1115 0.9074 0.9074 0.7187
0.7187 0.8124 0.8124 0.7754 0.7754 0.3759 0.3759 0.4613 0.4613 0.3284
0.2220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22750.58293808
-Hartree energ DENC = -37429.84918192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.64469960
PAW double counting = 34695.11459709 -34025.70330453
entropy T*S EENTRO = -0.07495148
eigenvalues EBANDS = -2606.27382265
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.67715160 eV
energy without entropy = -443.60220013 energy(sigma->0) = -443.65216778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.9962588E-03 (-0.3225013E-04)
number of electron 326.0000011 magnetization
augmentation part 9.2023941 magnetization
Broyden mixing:
rms(total) = 0.13292E-01 rms(broyden)= 0.13275E-01
rms(prec ) = 0.14652E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1325
4.9846 2.6954 2.1120 1.5889 1.5889 1.1734 1.1734 0.9890 0.9890 0.8585
0.8585 0.7312 0.7312 0.7565 0.7565 0.7019 0.3759 0.3759 0.4618 0.4618
0.3284 0.2220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22750.58293808
-Hartree energ DENC = -37429.66636528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.64607014
PAW double counting = 34698.79309268 -34029.38573742
entropy T*S EENTRO = -0.07504686
eigenvalues EBANDS = -2606.45497341
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.67814786 eV
energy without entropy = -443.60310101 energy(sigma->0) = -443.65313224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1520
total energy-change (2. order) :-0.2284906E-03 (-0.1095979E-04)
number of electron 326.0000012 magnetization
augmentation part 9.2049873 magnetization
Broyden mixing:
rms(total) = 0.86351E-02 rms(broyden)= 0.85700E-02
rms(prec ) = 0.95615E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2156
5.8734 2.9296 2.4107 1.9768 1.5545 1.5545 1.0954 1.0954 0.9074 0.9074
0.3759 0.3759 0.7171 0.7171 0.9100 0.7744 0.7744 0.8342 0.7009 0.2220
0.3284 0.4618 0.4618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22750.58293808
-Hartree energ DENC = -37429.49695316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.63766911
PAW double counting = 34692.64852939 -34023.23831669
entropy T*S EENTRO = -0.07393482
eigenvalues EBANDS = -2606.62018246
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.67837635 eV
energy without entropy = -443.60444153 energy(sigma->0) = -443.65373141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) :-0.2477831E-03 (-0.9824490E-05)
number of electron 326.0000012 magnetization
augmentation part 9.2073698 magnetization
Broyden mixing:
rms(total) = 0.31931E-02 rms(broyden)= 0.31738E-02
rms(prec ) = 0.34884E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2209
6.2499 2.9503 2.4016 1.9881 1.5405 1.5405 1.1237 1.1237 0.9148 0.9148
1.0101 0.3759 0.3759 0.7176 0.7176 0.8066 0.8066 0.7551 0.7551 0.7604
0.2220 0.3284 0.4618 0.4618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22750.58293808
-Hartree energ DENC = -37429.44055802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.63469973
PAW double counting = 34692.06063796 -34022.64916966
entropy T*S EENTRO = -0.07431093
eigenvalues EBANDS = -2606.67473550
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.67862414 eV
energy without entropy = -443.60431320 energy(sigma->0) = -443.65385383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) :-0.5100760E-04 (-0.2431465E-05)
number of electron 326.0000012 magnetization
augmentation part 9.2085140 magnetization
Broyden mixing:
rms(total) = 0.11345E-02 rms(broyden)= 0.11115E-02
rms(prec ) = 0.11738E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2465
6.5464 2.9873 2.5289 1.8675 1.5637 1.5637 1.2802 1.2802 1.0667 1.0667
0.9008 0.9008 0.9675 0.7225 0.7225 0.3759 0.3759 0.7720 0.7720 0.7434
0.6850 0.2220 0.3284 0.4618 0.4618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22750.58293808
-Hartree energ DENC = -37429.43576089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.63363596
PAW double counting = 34691.31944674 -34021.90736292
entropy T*S EENTRO = -0.07443354
eigenvalues EBANDS = -2606.67901277
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.67867515 eV
energy without entropy = -443.60424160 energy(sigma->0) = -443.65386396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) :-0.4675602E-04 (-0.6095592E-06)
number of electron 326.0000012 magnetization
augmentation part 9.2080358 magnetization
Broyden mixing:
rms(total) = 0.16593E-02 rms(broyden)= 0.16586E-02
rms(prec ) = 0.18177E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2848
6.9129 3.2496 2.5813 2.1999 1.5546 1.5546 1.4543 1.1884 1.1884 0.9040
0.9040 1.0575 1.0575 0.3759 0.3759 0.7189 0.7189 0.8808 0.7838 0.7838
0.7426 0.7426 0.2220 0.3284 0.4618 0.4618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22750.58293808
-Hartree energ DENC = -37429.43114786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.63384550
PAW double counting = 34691.90505633 -34022.49313126
entropy T*S EENTRO = -0.07434617
eigenvalues EBANDS = -2606.68381072
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.67872190 eV
energy without entropy = -443.60437573 energy(sigma->0) = -443.65393984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) :-0.3986076E-04 (-0.9274071E-06)
number of electron 326.0000012 magnetization
augmentation part 9.2089011 magnetization
Broyden mixing:
rms(total) = 0.15625E-02 rms(broyden)= 0.15527E-02
rms(prec ) = 0.16446E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3342
7.2506 3.8234 2.6399 2.4064 1.6280 1.6280 1.6653 1.2458 1.2458 1.1113
1.1113 0.9048 0.9048 0.3759 0.3759 0.7208 0.7208 0.7917 0.7917 0.8895
0.8049 0.8049 0.7088 0.2220 0.3284 0.4618 0.4618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22750.58293808
-Hartree energ DENC = -37429.42730022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.63297185
PAW double counting = 34691.17341287 -34021.76092935
entropy T*S EENTRO = -0.07424542
eigenvalues EBANDS = -2606.68748378
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.67876176 eV
energy without entropy = -443.60451634 energy(sigma->0) = -443.65401329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) :-0.1495844E-04 (-0.7068939E-06)
number of electron 326.0000012 magnetization
augmentation part 9.2093679 magnetization
Broyden mixing:
rms(total) = 0.16858E-02 rms(broyden)= 0.16810E-02
rms(prec ) = 0.18868E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3177
7.3226 3.7760 2.5300 2.5300 1.7482 1.6273 1.6273 1.2629 1.2629 1.1660
1.1660 0.9048 0.9048 0.3759 0.3759 0.7203 0.7203 0.8808 0.7986 0.7986
0.8051 0.8051 0.2220 0.3284 0.4618 0.4618 0.6970 0.6158
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22750.58293808
-Hartree energ DENC = -37429.41915952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.63281682
PAW double counting = 34690.49182875 -34021.07892059
entropy T*S EENTRO = -0.07440840
eigenvalues EBANDS = -2606.69574606
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.67877672 eV
energy without entropy = -443.60436832 energy(sigma->0) = -443.65397392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.3470373E-05 (-0.3403111E-06)
number of electron 326.0000012 magnetization
augmentation part 9.2093679 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22750.58293808
-Hartree energ DENC = -37429.41324850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.63321250
PAW double counting = 34690.77082594 -34021.35813790
entropy T*S EENTRO = -0.07445034
eigenvalues EBANDS = -2606.70179419
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.67878019 eV
energy without entropy = -443.60432985 energy(sigma->0) = -443.65396341
--------------------------------------------------------------------------------------------------------
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 -89.8852 2 -89.9120 3 -89.8857 4 -89.8911 5 -90.0328
6 -90.0475 7 -89.7762 8 -90.2302 9 -89.7731 10 -90.2222
11 -90.4319 12 -89.8631 13 -89.8939 14 -89.8713 15 -89.9389
16 -90.0373 17 -90.0378 18 -89.8574 19 -90.2181 20 -89.8635
21 -90.2273 22 -89.8836 23 -89.9260 24 -89.8842 25 -89.8819
26 -90.1042 27 -90.0267 28 -89.7400 29 -90.2323 30 -89.7581
31 -90.2236 32 -89.8673 33 -89.8948 34 -89.8689 35 -89.9358
36 -89.9714 37 -90.1141 38 -89.8817 39 -90.2175 40 -89.9002
41 -90.2287 42 -90.3712 43 -76.4758 44 -76.8230 45 -77.0010
46 -77.0046 47 -76.7242 48 -76.6631 49 -77.0034 50 -77.0039
51 -76.5344 52 -76.7622 53 -76.9971 54 -77.0031 55 -76.8053
56 -76.5722 57 -77.0042 58 -76.9996 59 -40.0400 60 -40.3044
61 -40.3365 62 -39.9460 63 -40.7204 64 -40.3326 65 -40.3096
66 -40.3208 67 -39.9278 68 -40.3122 69 -40.3330 70 -39.9914
71 -40.3352 72 -40.3047 73 -39.0394 74 -68.2081 75 -80.6597
76 -80.3596 77 -80.3524 78 -80.9204 79 -78.1310 80 -77.7622
E-fermi : -0.9330 XC(G=0): -5.5421 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0641 2.00000
2 -24.9266 2.00000
3 -24.4615 2.00000
4 -24.3646 2.00000
5 -22.9384 2.00000
6 -21.7435 2.00000
7 -21.7000 2.00000
8 -21.6038 2.00000
9 -21.2114 2.00000
10 -21.2109 2.00000
11 -21.2083 2.00000
12 -21.2066 2.00000
13 -21.0683 2.00000
14 -21.0299 2.00000
15 -21.0019 2.00000
16 -20.8270 2.00000
17 -20.7712 2.00000
18 -20.7106 2.00000
19 -20.5858 2.00000
20 -20.4790 2.00000
21 -20.4532 2.00000
22 -20.4238 2.00000
23 -15.3310 2.00000
24 -12.3984 2.00000
25 -11.7099 2.00000
26 -11.3965 2.00000
27 -11.3240 2.00000
28 -10.9710 2.00000
29 -10.9436 2.00000
30 -10.7654 2.00000
31 -10.6310 2.00000
32 -10.4614 2.00000
33 -10.4417 2.00000
34 -10.3412 2.00000
35 -10.3277 2.00000
36 -10.2338 2.00000
37 -10.2019 2.00000
38 -10.1095 2.00000
39 -10.0798 2.00000
40 -10.0680 2.00000
41 -9.7319 2.00000
42 -9.6977 2.00000
43 -9.6635 2.00000
44 -9.6549 2.00000
45 -9.5242 2.00000
46 -9.4002 2.00000
47 -9.3145 2.00000
48 -9.1940 2.00000
49 -9.1062 2.00000
50 -8.8910 2.00000
51 -8.8751 2.00000
52 -8.7236 2.00000
53 -8.6951 2.00000
54 -8.4980 2.00000
55 -8.3353 2.00000
56 -8.1384 2.00000
57 -8.0333 2.00000
58 -7.9372 2.00000
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60 -7.8202 2.00000
61 -7.7073 2.00000
62 -7.6680 2.00000
63 -7.5856 2.00000
64 -7.4820 2.00000
65 -7.1530 2.00000
66 -7.0642 2.00000
67 -7.0127 2.00000
68 -6.9709 2.00000
69 -6.9168 2.00000
70 -6.9055 2.00000
71 -6.8663 2.00000
72 -6.8131 2.00000
73 -6.7847 2.00000
74 -6.6803 2.00000
75 -6.6306 2.00000
76 -6.5630 2.00000
77 -6.5251 2.00000
78 -6.3887 2.00000
79 -6.3003 2.00000
80 -6.2531 2.00000
81 -5.9956 2.00000
82 -5.8629 2.00000
83 -5.7814 2.00000
84 -5.7490 2.00000
85 -5.7293 2.00000
86 -5.7164 2.00000
87 -5.6204 2.00000
88 -5.5797 2.00000
89 -5.5501 2.00000
90 -5.4506 2.00000
91 -5.3586 2.00000
92 -5.2960 2.00000
93 -5.1847 2.00000
94 -5.1132 2.00000
95 -5.0659 2.00000
96 -5.0295 2.00000
97 -5.0272 2.00000
98 -4.9840 2.00000
99 -4.8924 2.00000
100 -4.8580 2.00000
101 -4.7944 2.00000
102 -4.7559 2.00000
103 -4.7318 2.00000
104 -4.7062 2.00000
105 -4.6661 2.00000
106 -4.6554 2.00000
107 -4.6239 2.00000
108 -4.5816 2.00000
109 -4.5576 2.00000
110 -4.5203 2.00000
111 -4.4742 2.00000
112 -4.4500 2.00000
113 -4.4316 2.00000
114 -4.4084 2.00000
115 -4.3700 2.00000
116 -4.2456 2.00000
117 -4.1909 2.00000
118 -4.1495 2.00000
119 -4.1450 2.00000
120 -4.0732 2.00000
121 -4.0588 2.00000
122 -4.0241 2.00000
123 -3.7891 2.00000
124 -3.7684 2.00000
125 -3.7470 2.00000
126 -3.7327 2.00000
127 -3.6137 2.00000
128 -3.5665 2.00000
129 -3.5275 2.00000
130 -3.5139 2.00000
131 -3.4981 2.00000
132 -3.4760 2.00000
133 -3.2339 2.00000
134 -3.1916 2.00000
135 -3.0899 2.00000
136 -2.7045 2.00000
137 -2.6715 2.00000
138 -2.6598 2.00000
139 -2.5783 2.00000
140 -2.4928 2.00000
141 -2.3642 2.00000
142 -2.3534 2.00000
143 -2.3487 2.00000
144 -2.3424 2.00000
145 -2.3285 2.00000
146 -2.2841 2.00000
147 -2.2685 2.00000
148 -2.2518 2.00000
149 -2.2036 2.00000
150 -2.1619 2.00000
151 -2.1361 2.00000
152 -2.0020 2.00000
153 -1.9868 2.00000
154 -1.9340 2.00000
155 -1.8303 2.00000
156 -1.7713 2.00000
157 -1.6665 2.00000
158 -1.4901 2.00059
159 -1.4834 2.00070
160 -1.2065 2.06578
161 -1.0368 1.76088
162 -0.9992 1.52784
163 -0.9267 0.94702
164 -0.6814 -0.07059
165 0.2719 -0.00000
166 0.5957 -0.00000
167 0.6030 -0.00000
168 0.6625 -0.00000
169 0.6666 -0.00000
170 0.6718 -0.00000
171 0.8529 -0.00000
172 0.8764 -0.00000
173 0.9258 -0.00000
174 0.9613 -0.00000
175 1.0205 -0.00000
176 1.1631 -0.00000
177 1.1841 -0.00000
178 1.3314 -0.00000
179 1.5314 -0.00000
180 1.5629 -0.00000
181 1.6735 -0.00000
182 1.6784 -0.00000
183 2.0361 -0.00000
184 2.0415 -0.00000
185 2.1017 -0.00000
186 2.1780 -0.00000
187 2.2166 -0.00000
188 2.2410 -0.00000
189 2.3617 -0.00000
190 2.4026 -0.00000
191 2.4217 -0.00000
192 2.4467 -0.00000
193 2.4805 -0.00000
194 2.5118 -0.00000
195 2.5428 -0.00000
196 2.7679 -0.00000
197 2.7730 -0.00000
198 2.8326 -0.00000
199 2.9579 -0.00000
200 3.1017 -0.00000
201 3.1302 -0.00000
202 3.1403 -0.00000
203 3.1579 -0.00000
204 3.1618 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.0624 2.00000
2 -24.9271 2.00000
3 -24.4608 2.00000
4 -24.3642 2.00000
5 -22.9375 2.00000
6 -21.5863 2.00000
7 -21.5842 2.00000
8 -21.5530 2.00000
9 -21.5511 2.00000
10 -21.4560 2.00000
11 -21.4030 2.00000
12 -21.0670 2.00000
13 -20.8921 2.00000
14 -20.8899 2.00000
15 -20.8527 2.00000
16 -20.8498 2.00000
17 -20.8287 2.00000
18 -20.6446 2.00000
19 -20.5984 2.00000
20 -20.5754 2.00000
21 -20.4529 2.00000
22 -20.4430 2.00000
23 -15.3301 2.00000
24 -11.8713 2.00000
25 -11.8625 2.00000
26 -11.2303 2.00000
27 -11.2237 2.00000
28 -11.0021 2.00000
29 -10.9764 2.00000
30 -10.8635 2.00000
31 -10.8547 2.00000
32 -10.7455 2.00000
33 -10.6637 2.00000
34 -10.5640 2.00000
35 -10.5515 2.00000
36 -10.3687 2.00000
37 -10.3311 2.00000
38 -10.3189 2.00000
39 -10.2904 2.00000
40 -9.7512 2.00000
41 -9.7272 2.00000
42 -9.6953 2.00000
43 -9.6047 2.00000
44 -9.5961 2.00000
45 -9.4747 2.00000
46 -9.4294 2.00000
47 -9.4261 2.00000
48 -9.3969 2.00000
49 -9.3459 2.00000
50 -8.7022 2.00000
51 -8.7002 2.00000
52 -8.6415 2.00000
53 -8.4998 2.00000
54 -8.4895 2.00000
55 -8.4031 2.00000
56 -8.2881 2.00000
57 -8.0818 2.00000
58 -7.8563 2.00000
59 -7.7631 2.00000
60 -7.5772 2.00000
61 -7.5684 2.00000
62 -7.4966 2.00000
63 -7.4645 2.00000
64 -7.3457 2.00000
65 -7.2379 2.00000
66 -7.0000 2.00000
67 -6.9107 2.00000
68 -6.8778 2.00000
69 -6.7800 2.00000
70 -6.6911 2.00000
71 -6.6893 2.00000
72 -6.5967 2.00000
73 -6.5738 2.00000
74 -6.5218 2.00000
75 -6.3863 2.00000
76 -6.1051 2.00000
77 -6.0475 2.00000
78 -5.9974 2.00000
79 -5.9558 2.00000
80 -5.9145 2.00000
81 -5.8416 2.00000
82 -5.8137 2.00000
83 -5.6974 2.00000
84 -5.6467 2.00000
85 -5.5998 2.00000
86 -5.5395 2.00000
87 -5.5029 2.00000
88 -5.4792 2.00000
89 -5.4313 2.00000
90 -5.4050 2.00000
91 -5.3929 2.00000
92 -5.3471 2.00000
93 -5.2815 2.00000
94 -5.2225 2.00000
95 -5.2032 2.00000
96 -5.1626 2.00000
97 -5.0359 2.00000
98 -5.0132 2.00000
99 -4.9774 2.00000
100 -4.9605 2.00000
101 -4.9256 2.00000
102 -4.9101 2.00000
103 -4.8824 2.00000
104 -4.7614 2.00000
105 -4.7239 2.00000
106 -4.7066 2.00000
107 -4.6813 2.00000
108 -4.6565 2.00000
109 -4.5823 2.00000
110 -4.5611 2.00000
111 -4.5298 2.00000
112 -4.4771 2.00000
113 -4.4270 2.00000
114 -4.3589 2.00000
115 -4.3414 2.00000
116 -4.2671 2.00000
117 -4.2558 2.00000
118 -4.2199 2.00000
119 -4.1834 2.00000
120 -4.0978 2.00000
121 -4.0679 2.00000
122 -4.0038 2.00000
123 -3.9660 2.00000
124 -3.9199 2.00000
125 -3.8913 2.00000
126 -3.8546 2.00000
127 -3.8422 2.00000
128 -3.7113 2.00000
129 -3.6783 2.00000
130 -3.4757 2.00000
131 -3.4615 2.00000
132 -3.3868 2.00000
133 -3.3741 2.00000
134 -3.2965 2.00000
135 -3.2855 2.00000
136 -3.1260 2.00000
137 -3.1229 2.00000
138 -3.1107 2.00000
139 -3.0891 2.00000
140 -3.0513 2.00000
141 -2.9232 2.00000
142 -2.9074 2.00000
143 -2.7102 2.00000
144 -2.7043 2.00000
145 -2.6292 2.00000
146 -2.3714 2.00000
147 -2.3675 2.00000
148 -2.3461 2.00000
149 -2.2622 2.00000
150 -2.2525 2.00000
151 -2.1967 2.00000
152 -2.1833 2.00000
153 -2.0895 2.00000
154 -2.0764 2.00000
155 -1.9970 2.00000
156 -1.9436 2.00000
157 -1.9309 2.00000
158 -1.8648 2.00000
159 -1.8491 2.00000
160 -1.7222 2.00000
161 -1.7169 2.00000
162 -1.4879 2.00062
163 -1.0323 1.73624
164 -0.9346 1.01328
165 0.3396 -0.00000
166 0.3572 -0.00000
167 0.8111 -0.00000
168 0.8236 -0.00000
169 1.5079 -0.00000
170 1.5327 -0.00000
171 1.5835 -0.00000
172 1.5860 -0.00000
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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 28745.03440-34196.51552 28201.99851 100.69982 -48.68622 -77.06198
Hartree 33158.47082-27906.79960 32177.43442 73.49414 -55.10492 -60.62819
E(xc) -1328.03845 -1329.45328 -1327.61331 0.03362 0.15024 -0.14149
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augment -23.02277 -21.75721 -23.31800 0.14097 0.51707 1.71755
Kinetic 4561.64375 4542.15052 4515.37174 4.31142 5.14090 1.02721
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.9403773 -12.5001501 -18.6277077 -1.9875971 1.3976125 -1.3050837
in kB -4.5251252 -9.5220793 -14.1897903 -1.5140664 1.0646414 -0.9941569
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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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0.614E+01 -.439E+02 -.232E+01 -.434E+01 0.306E+02 -.743E+00 -.129E+01 0.939E+01 0.216E+01 -.976E-03 -.205E-02 0.131E-02
0.204E+02 -.474E+03 -.326E+02 -.230E+02 0.486E+03 0.356E+02 0.299E+01 -.132E+02 -.328E+01 -.261E-02 -.154E-01 0.386E-02
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-.717E+00 -.750E+03 0.347E+03 0.884E+01 0.766E+03 -.393E+03 -.835E+01 -.159E+02 0.453E+02 -.435E-02 -.139E-01 -.444E-02
0.460E+02 -.778E+03 -.334E+03 -.573E+02 0.795E+03 0.377E+03 0.114E+02 -.164E+02 -.431E+02 0.114E-02 -.106E-01 0.407E-02
0.182E+03 -.740E+03 0.424E+02 -.220E+03 0.751E+03 -.334E+02 0.380E+02 -.111E+02 -.944E+01 -.201E-02 -.114E-01 -.948E-03
0.969E+02 -.902E+03 -.138E+03 -.103E+03 0.958E+03 0.148E+03 0.508E+01 -.501E+02 -.879E+01 -.622E-02 0.373E-02 0.956E-02
-.167E+03 -.809E+03 0.232E+03 0.170E+03 0.813E+03 -.235E+03 -.227E+01 -.526E+01 0.254E+01 0.451E-02 -.567E-02 -.605E-02
-----------------------------------------------------------------------------------------------
-.709E+02 0.566E+02 0.207E+02 -.568E-13 0.455E-12 0.000E+00 0.709E+02 -.565E+02 -.207E+02 -.643E-02 -.121E+00 0.134E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50119 7.77850 0.68136 -0.002739 0.004422 0.012746
6.50430 9.75380 4.81921 -0.010339 0.006096 -0.025624
0.75324 7.77518 2.09210 -0.000873 0.003919 -0.014012
0.75448 9.70411 3.44372 0.000643 -0.005264 0.020627
6.56136 13.71719 4.73352 -0.063406 -0.158882 -0.048930
0.79141 13.60832 3.32691 0.039324 0.047320 0.047536
6.49969 11.60793 0.71248 0.058466 -0.007909 -0.034583
6.47447 5.80797 4.79176 0.004393 -0.006352 0.005444
0.76021 11.60751 2.08835 0.013220 0.002482 0.007278
0.72643 5.78917 3.40236 0.001062 -0.008073 -0.003943
2.55790 16.70241 5.70965 0.011726 -0.262152 -0.088178
6.50379 7.79242 6.11701 0.000372 -0.002626 0.015280
6.50685 9.71833 10.17752 -0.001722 -0.030469 -0.024721
0.75550 7.80439 7.52121 0.003637 -0.013777 -0.026510
0.76231 9.78165 8.80402 -0.002424 0.000480 0.046640
6.49678 13.59840 10.29487 0.193121 0.116681 -0.124243
0.75406 13.74286 8.91673 0.088938 -0.802194 0.248521
6.51426 11.75102 6.08777 -0.000464 0.015482 -0.003100
6.47513 5.78772 10.21607 0.000177 -0.004204 0.007271
0.75892 11.76136 7.50007 0.008950 0.306262 0.151228
0.72801 5.81113 8.83055 0.000905 -0.019187 0.000345
2.66926 7.77784 0.68213 0.000651 -0.000349 0.009120
2.67493 9.74517 4.81286 0.001073 0.048769 -0.010099
4.58537 7.77936 2.09159 0.001474 -0.002997 -0.014838
4.59234 9.70741 3.44398 -0.003347 -0.044465 0.022479
2.71186 13.68557 4.70860 0.057870 0.149135 0.128751
4.64586 13.63544 3.34254 -0.049794 0.065619 0.056615
2.68944 11.60773 0.72387 -0.038291 -0.009850 -0.031671
2.64306 5.80180 4.79032 -0.000150 -0.005119 0.005527
4.60200 11.62405 2.11364 -0.000909 -0.017326 -0.034277
4.55893 5.79217 3.40189 0.002191 -0.004032 -0.005699
2.66926 7.78614 6.11598 0.005104 0.006622 0.009198
2.67884 9.71941 10.18250 -0.001385 -0.012054 -0.015272
4.58639 7.79729 7.51608 0.000067 0.000788 -0.011931
4.59232 9.77139 8.80141 -0.000050 0.011437 0.026018
2.67805 13.59197 10.30659 -0.157174 0.032012 -0.029736
4.57738 13.68284 8.91885 -0.063321 0.068011 -0.120777
2.68183 11.73510 6.09921 -0.034321 0.128928 -0.042215
2.64304 5.78729 10.21720 0.002782 -0.007459 0.006945
4.59989 11.75815 7.50310 -0.009034 0.021809 0.027857
4.55877 5.80684 8.83066 0.001125 -0.009802 -0.005177
4.61083 16.73036 8.02448 -0.071524 0.131605 -0.167534
2.75469 15.05709 5.61595 -0.280755 -0.129734 0.076391
0.85707 14.92937 2.29145 0.012971 0.006670 0.018789
2.55848 4.50444 5.86492 0.002373 0.000006 -0.001663
0.64058 4.48145 2.33990 0.003067 -0.000343 0.004037
2.77443 14.90999 0.50264 0.056659 0.000909 0.011804
0.97614 15.17638 8.18007 0.678074 -0.228351 0.039575
2.55715 4.48257 0.44594 0.003125 0.000272 -0.005567
0.64291 4.52468 7.74288 0.002813 -0.002811 0.002717
6.53280 15.05056 5.69885 -0.000925 -0.042739 0.061190
4.70428 14.93792 2.28769 0.056430 -0.026883 -0.002714
6.38905 4.51210 5.86820 0.002118 -0.000861 -0.002146
4.47454 4.48491 2.33889 0.002523 -0.000034 0.005568
6.60671 14.92615 0.48024 -0.018686 -0.002654 0.009068
4.54558 15.07709 8.05155 0.074542 0.074379 0.083048
6.38987 4.48352 0.44535 0.003708 0.001295 -0.006043
4.47333 4.51866 7.74503 0.003994 -0.001715 0.003730
0.09454 15.03308 1.63947 -0.036294 0.001483 -0.023596
7.14993 4.42601 6.51967 0.000847 -0.000223 -0.002009
1.39998 4.39015 1.68918 -0.000988 -0.001016 0.000374
2.00960 15.03337 1.14915 -0.006645 0.011782 0.014505
0.28906 15.78565 7.91008 -0.771286 0.638960 -0.205857
7.14863 4.39282 1.09718 -0.000620 -0.001081 -0.002276
1.40529 4.43312 7.09410 0.000417 -0.004128 -0.001557
7.23490 15.73360 5.66165 -0.005812 0.157328 -0.045553
3.93610 15.04027 1.63901 -0.041727 0.013139 0.017461
3.31842 4.41759 6.51697 0.002439 0.000724 -0.001176
5.23321 4.39345 1.68722 -0.000389 0.000979 0.002112
5.84554 15.03663 1.13320 -0.060146 0.070621 0.067723
3.31654 4.39209 1.09683 -0.000896 0.000065 -0.001203
5.23522 4.43063 7.09498 0.000445 -0.003556 -0.000161
3.36992 18.84991 7.06112 0.507133 -3.927390 -0.892167
3.53551 17.38189 6.89126 0.382992 -1.159793 -0.282134
6.16868 17.09678 7.81233 -0.308146 -0.083338 0.046199
2.77673 17.16750 4.20353 -0.227434 0.197608 0.044898
4.24703 17.23397 9.50414 0.133552 -0.105214 -0.215716
0.95541 16.93226 6.03607 0.754072 -0.083192 -0.349254
3.25527 19.71676 7.25028 -1.211684 5.752374 1.813197
4.50704 18.94745 5.52310 0.302134 -0.856876 -0.253943
-----------------------------------------------------------------------------------
total drift: 0.023877 -0.014025 -0.002206
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -443.6787801907 eV
energy without entropy= -443.6043298526 energy(sigma->0) = -443.65396341
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.924 0.057 1.706
2 0.724 0.927 0.061 1.712
3 0.725 0.925 0.057 1.706
4 0.723 0.932 0.062 1.717
5 0.705 0.923 0.167 1.796
6 0.711 0.924 0.153 1.787
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 0.916 0.149 1.772
11 0.624 0.930 0.460 2.013
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.716
14 0.725 0.925 0.057 1.707
15 0.724 0.922 0.060 1.706
16 0.712 0.923 0.152 1.787
17 0.706 0.918 0.174 1.798
18 0.726 0.919 0.056 1.701
19 0.706 0.917 0.149 1.772
20 0.727 0.910 0.054 1.691
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 1.710
24 0.725 0.925 0.057 1.706
25 0.723 0.933 0.063 1.719
26 0.704 0.911 0.169 1.783
27 0.712 0.919 0.153 1.784
28 0.726 0.941 0.059 1.726
29 0.706 0.915 0.148 1.770
30 0.726 0.940 0.059 1.726
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 1.707
35 0.723 0.923 0.060 1.707
36 0.712 0.924 0.153 1.789
37 0.704 0.917 0.170 1.791
38 0.726 0.917 0.055 1.697
39 0.706 0.917 0.149 1.772
40 0.725 0.916 0.055 1.697
41 0.706 0.915 0.149 1.770
42 0.623 0.935 0.468 2.026
43 1.237 2.963 0.005 4.206
44 1.247 2.937 0.009 4.193
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 1.243 2.966 0.010 4.220
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.189
51 1.245 2.945 0.010 4.199
52 1.247 2.936 0.009 4.192
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.935 0.009 4.193
56 1.238 2.964 0.005 4.206
57 1.247 2.932 0.009 4.188
58 1.247 2.933 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.152 0.006 0.000 0.159
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.145 0.006 0.000 0.151
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.137 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 0.159 0.011 0.001 0.171
74 0.998 2.113 0.007 3.118
75 1.473 3.748 0.005 5.226
76 1.475 3.749 0.006 5.230
77 1.474 3.746 0.006 5.226
78 1.472 3.744 0.004 5.221
79 1.474 3.782 0.009 5.265
80 1.496 3.573 0.001 5.069
--------------------------------------------------
tot 61.86 110.38 5.00 177.24
total amount of memory used by VASP MPI-rank0 810225. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9210. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 830.470
User time (sec): 828.371
System time (sec): 2.100
Elapsed time (sec): 830.484
Maximum memory used (kb): 1595668.
Average memory used (kb): N/A
Minor page faults: 183479
Major page faults: 0
Voluntary context switches: 9024