./iterations/neb0_image04_iter72_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 2024.09.20 00:18:10
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 22 2.38 1 2.38 10 2.38
4 0.098 0.383 0.318- 9 2.34 2 2.36 23 2.36 3 2.36
5 0.856 0.541 0.437- 51 1.65 6 2.36 27 2.36 18 2.38
6 0.103 0.537 0.307- 44 1.68 9 2.36 5 2.36 26 2.36
7 0.850 0.459 0.065- 13 2.34 30 2.36 16 2.36 9 2.36
8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.458 0.193- 4 2.34 6 2.36 28 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.336 0.658 0.521- 76 1.58 78 1.61 43 1.64 74 1.70
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.36 15 2.36 1 2.36
14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.386 0.812- 13 2.36 33 2.36 14 2.36 20 2.38
16 0.851 0.538 0.949- 55 1.68 17 2.35 7 2.36 37 2.37
17 0.102 0.542 0.824- 48 1.65 16 2.35 36 2.36 20 2.40
18 0.850 0.464 0.563- 2 2.37 20 2.38 40 2.38 5 2.38
19 0.845 0.229 0.943- 57 1.69 41 2.36 21 2.37 1 2.38
20 0.099 0.465 0.694- 15 2.38 18 2.38 38 2.38 17 2.40
21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.37 14 2.39
22 0.348 0.307 0.063- 33 2.36 3 2.38 24 2.38 39 2.38
23 0.349 0.385 0.444- 32 2.36 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 0.384 0.318- 30 2.34 2 2.36 23 2.36 24 2.36
26 0.354 0.540 0.434- 43 1.65 6 2.36 27 2.36 38 2.38
27 0.606 0.538 0.309- 52 1.68 26 2.36 5 2.36 30 2.37
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 0.602 0.459 0.194- 25 2.34 7 2.36 28 2.36 27 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.564- 23 2.36 14 2.37 34 2.37 29 2.39
33 0.349 0.384 0.939- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.812- 13 2.36 34 2.36 33 2.36 40 2.37
36 0.351 0.537 0.952- 47 1.68 28 2.35 37 2.35 17 2.36
37 0.598 0.540 0.824- 56 1.65 36 2.35 16 2.37 40 2.39
38 0.349 0.464 0.563- 23 2.37 40 2.38 20 2.38 26 2.38
39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.693- 35 2.37 38 2.38 18 2.38 37 2.39
41 0.595 0.229 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.605 0.660 0.739- 77 1.59 75 1.60 56 1.64 74 1.71
43 0.354 0.594 0.520- 11 1.64 26 1.65
44 0.111 0.590 0.212- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.363 0.589 0.048- 62 1.01 36 1.68
48 0.124 0.599 0.753- 63 0.97 17 1.65
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.715- 65 1.01 21 1.69
51 0.854 0.594 0.527- 66 0.98 5 1.65
52 0.614 0.590 0.212- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.045- 70 1.01 16 1.68
56 0.593 0.595 0.743- 42 1.64 37 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 0.011 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 0.026 0.622 0.737- 48 0.97
64 0.933 0.173 0.101- 57 1.00
65 0.184 0.175 0.655- 50 1.01
66 0.938 0.623 0.517- 51 0.98
67 0.513 0.594 0.153- 52 1.01
68 0.433 0.174 0.601- 45 1.00
69 0.683 0.173 0.156- 54 1.00
70 0.762 0.594 0.105- 55 1.01
71 0.433 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.433 0.747 0.656- 79 0.99
74 0.472 0.686 0.627- 11 1.70 42 1.71
75 0.805 0.675 0.719- 42 1.60
76 0.366 0.679 0.385- 11 1.58
77 0.557 0.680 0.874- 42 1.59
78 0.132 0.669 0.548- 11 1.61
79 0.418 0.785 0.673- 73 0.99
80 0.586 0.741 0.522-
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)
0.848380250 0.307257990 0.063056720
0.848584920 0.385278120 0.444870810
0.098384750 0.307095040 0.193190070
0.098279370 0.383334440 0.318076780
0.856033820 0.540990900 0.436774840
0.103442810 0.537372040 0.307369980
0.850015170 0.458797830 0.064506760
0.845248570 0.229289260 0.442162310
0.099386160 0.458358760 0.192608270
0.095145960 0.228556720 0.314027000
0.335856310 0.658142720 0.521121720
0.848924750 0.307725700 0.564577560
0.849324340 0.383828550 0.938951030
0.098995510 0.308242560 0.693701360
0.099292360 0.386382090 0.812292010
0.850942080 0.537891660 0.949088660
0.101886350 0.541603830 0.824454940
0.849935250 0.464026680 0.562763920
0.845171090 0.228508530 0.942591420
0.098909610 0.465244180 0.693601640
0.095287960 0.229418650 0.814757200
0.348337970 0.307025790 0.063079070
0.348841000 0.385284430 0.444217950
0.598311160 0.307221250 0.193221030
0.599162540 0.383541320 0.317875280
0.353924210 0.539806730 0.434013120
0.606165580 0.538280720 0.308866270
0.350804430 0.458045920 0.066906820
0.345206670 0.229252750 0.441984380
0.601773800 0.458922710 0.193597020
0.595232600 0.228628560 0.314021080
0.348630510 0.307736430 0.564203820
0.349141810 0.383615720 0.939336690
0.598622900 0.307912450 0.693374480
0.599217940 0.385800320 0.812464500
0.350644970 0.536779080 0.951946190
0.598224680 0.540147900 0.823718530
0.348988830 0.463848060 0.563344270
0.345120090 0.228394320 0.942699580
0.599679790 0.464299730 0.692730660
0.595070880 0.229235470 0.814765750
0.604869250 0.659916830 0.738766880
0.353947310 0.593685670 0.519961250
0.110745900 0.589725190 0.211859860
0.334126580 0.178038810 0.541199880
0.083877290 0.176902710 0.216018330
0.362951610 0.588866940 0.047708600
0.123879090 0.598774490 0.752556340
0.333992210 0.176874050 0.041055760
0.084179480 0.178560340 0.714553920
0.854138790 0.593555760 0.527399140
0.614448170 0.590006470 0.211911910
0.834035890 0.178080160 0.541394430
0.584164140 0.176972730 0.215995780
0.861742090 0.590099420 0.044814260
0.592947230 0.595396460 0.742546940
0.834062970 0.176963690 0.040926290
0.584122480 0.178316200 0.714740980
0.011125380 0.593533830 0.151398830
0.933282080 0.174677240 0.601527620
0.182842240 0.173263640 0.155890860
0.262204170 0.593899610 0.106489610
0.026132940 0.622378050 0.737050020
0.932983540 0.173352670 0.101121910
0.183578310 0.174936530 0.654615610
0.937671820 0.622604600 0.517440330
0.513176470 0.594061730 0.152872920
0.433387740 0.174479660 0.601233970
0.683066790 0.173398840 0.155781850
0.761652200 0.594263630 0.104821620
0.432974470 0.173340720 0.101215810
0.683464970 0.174819510 0.654703960
0.432709150 0.746539880 0.655903860
0.471683400 0.685683240 0.627167260
0.805400260 0.674668900 0.719082860
0.365513230 0.678766170 0.384762590
0.556909450 0.679916580 0.873674180
0.131532290 0.668850900 0.547697320
0.418024810 0.784501840 0.673387920
0.585966650 0.740634700 0.522088420
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)
0.84838025 0.30725799 0.06305672
0.84858492 0.38527812 0.44487081
0.09838475 0.30709504 0.19319007
0.09827937 0.38333444 0.31807678
0.85603382 0.54099090 0.43677484
0.10344281 0.53737204 0.30736998
0.85001517 0.45879783 0.06450676
0.84524857 0.22928926 0.44216231
0.09938616 0.45835876 0.19260827
0.09514596 0.22855672 0.31402700
0.33585631 0.65814272 0.52112172
0.84892475 0.30772570 0.56457756
0.84932434 0.38382855 0.93895103
0.09899551 0.30824256 0.69370136
0.09929236 0.38638209 0.81229201
0.85094208 0.53789166 0.94908866
0.10188635 0.54160383 0.82445494
0.84993525 0.46402668 0.56276392
0.84517109 0.22850853 0.94259142
0.09890961 0.46524418 0.69360164
0.09528796 0.22941865 0.81475720
0.34833797 0.30702579 0.06307907
0.34884100 0.38528443 0.44421795
0.59831116 0.30722125 0.19322103
0.59916254 0.38354132 0.31787528
0.35392421 0.53980673 0.43401312
0.60616558 0.53828072 0.30886627
0.35080443 0.45804592 0.06690682
0.34520667 0.22925275 0.44198438
0.60177380 0.45892271 0.19359702
0.59523260 0.22862856 0.31402108
0.34863051 0.30773643 0.56420382
0.34914181 0.38361572 0.93933669
0.59862290 0.30791245 0.69337448
0.59921794 0.38580032 0.81246450
0.35064497 0.53677908 0.95194619
0.59822468 0.54014790 0.82371853
0.34898883 0.46384806 0.56334427
0.34512009 0.22839432 0.94269958
0.59967979 0.46429973 0.69273066
0.59507088 0.22923547 0.81476575
0.60486925 0.65991683 0.73876688
0.35394731 0.59368567 0.51996125
0.11074590 0.58972519 0.21185986
0.33412658 0.17803881 0.54119988
0.08387729 0.17690271 0.21601833
0.36295161 0.58886694 0.04770860
0.12387909 0.59877449 0.75255634
0.33399221 0.17687405 0.04105576
0.08417948 0.17856034 0.71455392
0.85413879 0.59355576 0.52739914
0.61444817 0.59000647 0.21191191
0.83403589 0.17808016 0.54139443
0.58416414 0.17697273 0.21599578
0.86174209 0.59009942 0.04481426
0.59294723 0.59539646 0.74254694
0.83406297 0.17696369 0.04092629
0.58412248 0.17831620 0.71474098
0.01112538 0.59353383 0.15139883
0.93328208 0.17467724 0.60152762
0.18284224 0.17326364 0.15589086
0.26220417 0.59389961 0.10648961
0.02613294 0.62237805 0.73705002
0.93298354 0.17335267 0.10112191
0.18357831 0.17493653 0.65461561
0.93767182 0.62260460 0.51744033
0.51317647 0.59406173 0.15287292
0.43338774 0.17447966 0.60123397
0.68306679 0.17339884 0.15578185
0.76165220 0.59426363 0.10482162
0.43297447 0.17334072 0.10121581
0.68346497 0.17481951 0.65470396
0.43270915 0.74653988 0.65590386
0.47168340 0.68568324 0.62716726
0.80540026 0.67466890 0.71908286
0.36551323 0.67876617 0.38476259
0.55690945 0.67991658 0.87367418
0.13153229 0.66885090 0.54769732
0.41802481 0.78450184 0.67338792
0.58596665 0.74063470 0.52208842
position of ions in cartesian coordinates (Angst):
6.50122269 7.78167731 0.68336207
6.50279110 9.75763072 4.82118063
0.75393218 7.77755040 2.09365102
0.75312464 9.70840469 3.44708076
6.55987277 13.70124373 4.73344250
0.79269260 13.60959176 3.33104839
6.51375125 11.61960560 0.69907653
6.47722432 5.80702566 4.79182792
0.76160608 11.60848563 2.08734590
0.72911301 5.78847320 3.40319225
2.57370049 16.66825416 5.64753157
6.50539525 7.79352262 6.11847381
6.50845735 9.72091862 10.17565644
0.75861249 7.80661272 7.51782200
0.76088728 9.78559009 8.80301971
6.52085425 13.62275176 10.28552057
0.78076529 13.71676692 8.93483254
6.51313881 11.75203250 6.09881892
6.47663058 5.78725273 10.21510829
0.75795423 11.78286715 7.51674131
0.73020117 5.81030261 8.82973561
2.66934870 7.77579656 0.68360428
2.67320347 9.75779053 4.81410542
4.58491825 7.78074682 2.09398654
4.59144246 9.71364418 3.44489706
2.71215661 13.67125321 4.70351302
4.64510746 13.63260517 3.34726407
2.68824943 11.60056258 0.72508660
2.64535323 5.80610100 4.78989964
4.61145281 11.62276834 2.09806124
4.56132694 5.79029264 3.40312809
2.67159046 7.79379437 6.11442349
2.67550860 9.71552845 10.17983594
4.58730714 7.79825229 7.51427952
4.59186700 9.77085606 8.80488903
2.68702747 13.59457434 10.31648837
4.58425555 13.67989374 8.92685188
2.67433630 11.74750874 6.10510832
2.64468976 5.78436023 10.21628045
4.59540620 11.75894782 7.50730227
4.56008766 5.80566336 8.82982827
4.63517355 16.71318562 8.00620876
2.71233363 15.03580202 5.63495526
0.84865691 14.93549811 2.29598039
2.56044540 4.50904651 5.86512381
0.64276006 4.48027341 2.34104681
2.78133448 14.91376190 0.51703050
0.94929785 15.16468249 8.15564872
2.55941570 4.47954757 0.44493195
0.64507577 4.52225488 7.74380662
6.54535096 15.03251189 5.71556160
4.70857777 14.94262186 2.29654447
6.39130043 4.51009375 5.86723220
4.47650822 4.48204675 2.34080243
6.60361581 14.94497593 0.48566379
4.54381392 15.07912983 8.04717425
6.39150795 4.48181781 0.44352885
4.47618898 4.51607174 7.74583383
0.08525490 15.03195649 1.64074848
7.15183391 4.42391072 6.51891122
1.40113837 4.38810960 1.68942978
2.00929678 15.04122030 1.15405559
0.20025933 15.76247097 7.98760270
7.14954617 4.39036439 1.09588443
1.40677895 4.43047755 7.09423957
7.18547292 15.76820862 5.60763539
3.93252261 15.04532619 1.65672358
3.32109359 4.41890677 6.51572885
5.23440912 4.39153370 1.68824841
5.83661697 15.05043955 1.13597915
3.31792666 4.39006174 1.09690205
5.23746041 4.42751387 7.09519704
3.31589349 18.90701831 7.10820067
3.61455706 17.36575087 6.79677466
6.17186273 17.08679950 7.79288792
2.80096443 17.19056777 4.16977223
4.26765281 17.21970329 9.46823424
1.00794509 16.93945166 5.93553826
3.20336592 19.86845050 7.29767997
4.49032104 18.75746254 5.65800795
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 38132
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 38184
maximum and minimum number of plane-waves per node : 38281 38132
maximum number of plane-waves: 38281
maximum index in each direction:
IXMAX= 12 IYMAX= 41 IZMAX= 17
IXMIN= -12 IYMIN= -41 IZMIN= -18
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 168 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 810213. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9198. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2349
Maximum index for augmentation-charges 4214 (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) : 0.2091192E+04 (-0.1161024E+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 = 22812.88838898
-Hartree energ DENC = -36992.74538003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.72271590
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00242629
eigenvalues EBANDS = -538.76371516
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2091.19178887 eV
energy without entropy = 2091.18936258 energy(sigma->0) = 2091.19098011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.2229652E+04 (-0.2140142E+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 = 22812.88838898
-Hartree energ DENC = -36992.74538003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.72271590
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00085188
eigenvalues EBANDS = -2768.41372746
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.45979784 eV
energy without entropy = -138.46064972 energy(sigma->0) = -138.46008180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.3259313E+03 (-0.3214115E+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 = 22812.88838898
-Hartree energ DENC = -36992.74538003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.72271590
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02928420
eigenvalues EBANDS = -3094.31484819
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -464.39105465 eV
energy without entropy = -464.36177045 energy(sigma->0) = -464.38129325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1306543E+02 (-0.1301392E+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 = 22812.88838898
-Hartree energ DENC = -36992.74538003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.72271590
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02996857
eigenvalues EBANDS = -3107.37958920
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.45648003 eV
energy without entropy = -477.42651146 energy(sigma->0) = -477.44649051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.4682274E+00 (-0.4679703E+00)
number of electron 325.9999779 magnetization
augmentation part 12.2549351 magnetization
Broyden mixing:
rms(total) = 0.43031E+01 rms(broyden)= 0.42998E+01
rms(prec ) = 0.45016E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22812.88838898
-Hartree energ DENC = -36992.74538003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.72271590
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03001203
eigenvalues EBANDS = -3107.84777315
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.92470744 eV
energy without entropy = -477.89469542 energy(sigma->0) = -477.91470344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.2889417E+02 (-0.1486070E+02)
number of electron 325.9999858 magnetization
augmentation part 8.4261261 magnetization
Broyden mixing:
rms(total) = 0.37802E+01 rms(broyden)= 0.37782E+01
rms(prec ) = 0.40825E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5951
0.5951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22812.88838898
-Hartree energ DENC = -37393.50583574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.39646815
PAW double counting = 19930.77334880 -19262.01993134
entropy T*S EENTRO = -0.00057837
eigenvalues EBANDS = -2698.44426757
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -449.03053288 eV
energy without entropy = -449.02995451 energy(sigma->0) = -449.03034009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.4354887E+01 (-0.2402364E+02)
number of electron 325.9999791 magnetization
augmentation part 9.4414371 magnetization
Broyden mixing:
rms(total) = 0.20659E+01 rms(broyden)= 0.20634E+01
rms(prec ) = 0.21913E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7843
1.1634 0.4051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22812.88838898
-Hartree energ DENC = -37418.76877564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.26324529
PAW double counting = 24008.59057663 -23338.55908019
entropy T*S EENTRO = -0.01841137
eigenvalues EBANDS = -2678.66323826
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -453.38542036 eV
energy without entropy = -453.36700898 energy(sigma->0) = -453.37928323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) : 0.6127129E+01 (-0.9510834E+00)
number of electron 325.9999794 magnetization
augmentation part 9.4669948 magnetization
Broyden mixing:
rms(total) = 0.12633E+01 rms(broyden)= 0.12631E+01
rms(prec ) = 0.13551E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1444
0.4545 0.9827 1.9961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22812.88838898
-Hartree energ DENC = -37464.86266647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.61318458
PAW double counting = 29304.79165173 -28635.32323182
entropy T*S EENTRO = -0.04452377
eigenvalues EBANDS = -2630.20296881
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.25829138 eV
energy without entropy = -447.21376760 energy(sigma->0) = -447.24345012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.1268189E+01 (-0.2245544E+01)
number of electron 325.9999830 magnetization
augmentation part 8.9164346 magnetization
Broyden mixing:
rms(total) = 0.10483E+01 rms(broyden)= 0.10422E+01
rms(prec ) = 0.10980E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9389
1.9793 1.0102 0.3958 0.3705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22812.88838898
-Hartree energ DENC = -37491.54657417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.07375809
PAW double counting = 34770.10010678 -34101.68678543
entropy T*S EENTRO = 0.00542909
eigenvalues EBANDS = -2606.70629994
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99010238 eV
energy without entropy = -445.99553147 energy(sigma->0) = -445.99191208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.6374302E+00 (-0.3593424E+00)
number of electron 325.9999829 magnetization
augmentation part 8.9789424 magnetization
Broyden mixing:
rms(total) = 0.88854E+00 rms(broyden)= 0.88840E+00
rms(prec ) = 0.93732E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9700
1.6095 0.9656 0.9656 0.4666 0.8429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22812.88838898
-Hartree energ DENC = -37495.18898541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.29587979
PAW double counting = 35079.78302135 -34411.07528622
entropy T*S EENTRO = 0.00414585
eigenvalues EBANDS = -2602.94171074
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.35267219 eV
energy without entropy = -445.35681803 energy(sigma->0) = -445.35405414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) : 0.7119624E+00 (-0.5300964E+00)
number of electron 325.9999803 magnetization
augmentation part 9.4155036 magnetization
Broyden mixing:
rms(total) = 0.55653E+00 rms(broyden)= 0.54930E+00
rms(prec ) = 0.63770E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9856
2.1870 0.8240 0.8240 0.4599 0.8095 0.8095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22812.88838898
-Hartree energ DENC = -37498.94092439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.97915733
PAW double counting = 34248.64689720 -33579.44931947
entropy T*S EENTRO = -0.04736157
eigenvalues EBANDS = -2598.59942210
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.64070980 eV
energy without entropy = -444.59334823 energy(sigma->0) = -444.62492261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.4075422E+00 (-0.8206584E+00)
number of electron 325.9999823 magnetization
augmentation part 9.0414011 magnetization
Broyden mixing:
rms(total) = 0.54681E+00 rms(broyden)= 0.54314E+00
rms(prec ) = 0.59032E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9889
2.1986 1.3885 1.0606 0.6279 0.6279 0.4393 0.5795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22812.88838898
-Hartree energ DENC = -37501.54320444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.19517777
PAW double counting = 35283.26898729 -34614.16921859
entropy T*S EENTRO = 0.00758912
eigenvalues EBANDS = -2597.57784633
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.04825199 eV
energy without entropy = -445.05584110 energy(sigma->0) = -445.05078169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.5164863E+00 (-0.3348650E-01)
number of electron 325.9999822 magnetization
augmentation part 9.0568625 magnetization
Broyden mixing:
rms(total) = 0.32174E+00 rms(broyden)= 0.32166E+00
rms(prec ) = 0.35761E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0531
2.1634 2.1634 0.9083 0.9083 0.7022 0.4538 0.5628 0.5628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22812.88838898
-Hartree energ DENC = -37502.44024791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40582877
PAW double counting = 35056.35325210 -34386.99551338
entropy T*S EENTRO = -0.01354125
eigenvalues EBANDS = -2596.61180721
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.53176567 eV
energy without entropy = -444.51822442 energy(sigma->0) = -444.52725192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.1281668E-01 (-0.1827866E+00)
number of electron 325.9999809 magnetization
augmentation part 9.2995971 magnetization
Broyden mixing:
rms(total) = 0.37222E+00 rms(broyden)= 0.36922E+00
rms(prec ) = 0.41454E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9834
2.2228 2.2228 0.8710 0.8710 0.6252 0.6252 0.5153 0.4489 0.4489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22812.88838898
-Hartree energ DENC = -37499.18709719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.22871132
PAW double counting = 34798.27194321 -34128.74542547
entropy T*S EENTRO = -0.04388206
eigenvalues EBANDS = -2599.81346199
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.51894899 eV
energy without entropy = -444.47506693 energy(sigma->0) = -444.50432164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.3414666E-01 (-0.1474711E-01)
number of electron 325.9999813 magnetization
augmentation part 9.2628034 magnetization
Broyden mixing:
rms(total) = 0.22180E+00 rms(broyden)= 0.22173E+00
rms(prec ) = 0.24543E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9480
2.2098 2.2098 0.9161 0.9161 0.6351 0.6351 0.7097 0.4533 0.3975 0.3975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22812.88838898
-Hartree energ DENC = -37497.54904037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.23740509
PAW double counting = 34759.71222853 -34090.17845476
entropy T*S EENTRO = -0.03025870
eigenvalues EBANDS = -2601.44694531
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.48480233 eV
energy without entropy = -444.45454363 energy(sigma->0) = -444.47471610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.2541511E-01 (-0.3023080E-02)
number of electron 325.9999811 magnetization
augmentation part 9.2971530 magnetization
Broyden mixing:
rms(total) = 0.31608E+00 rms(broyden)= 0.31596E+00
rms(prec ) = 0.35311E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0197
2.3844 2.3844 0.8801 0.8801 0.8388 0.8388 0.7904 0.7904 0.4605 0.4845
0.4845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22812.88838898
-Hartree energ DENC = -37497.71728503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26563377
PAW double counting = 34780.28548766 -34110.76106757
entropy T*S EENTRO = -0.04075840
eigenvalues EBANDS = -2601.31249106
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.51021744 eV
energy without entropy = -444.46945904 energy(sigma->0) = -444.49663131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2256
total energy-change (2. order) : 0.4807060E-01 (-0.9776497E-02)
number of electron 325.9999815 magnetization
augmentation part 9.2230436 magnetization
Broyden mixing:
rms(total) = 0.10829E+00 rms(broyden)= 0.10700E+00
rms(prec ) = 0.11843E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0501
2.2174 2.2174 2.0460 0.8183 0.8183 0.8470 0.8470 0.6820 0.6820 0.4592
0.4832 0.4832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22812.88838898
-Hartree energ DENC = -37496.04703545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32386091
PAW double counting = 34782.42508362 -34112.89419741
entropy T*S EENTRO = -0.01439288
eigenvalues EBANDS = -2603.02572881
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.46214684 eV
energy without entropy = -444.44775396 energy(sigma->0) = -444.45734921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.1183641E-01 (-0.7091721E-02)
number of electron 325.9999818 magnetization
augmentation part 9.1617859 magnetization
Broyden mixing:
rms(total) = 0.51734E-01 rms(broyden)= 0.50204E-01
rms(prec ) = 0.55662E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0535
2.6076 2.6076 1.7517 0.8109 0.8109 0.8870 0.8495 0.8495 0.4580 0.5452
0.5452 0.4860 0.4860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22812.88838898
-Hartree energ DENC = -37494.96669555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.46081198
PAW double counting = 34873.32510476 -34203.84159698
entropy T*S EENTRO = -0.00373159
eigenvalues EBANDS = -2604.21813907
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.47398325 eV
energy without entropy = -444.47025165 energy(sigma->0) = -444.47273938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.6005749E-02 (-0.7008510E-03)
number of electron 325.9999818 magnetization
augmentation part 9.1584526 magnetization
Broyden mixing:
rms(total) = 0.55097E-01 rms(broyden)= 0.55019E-01
rms(prec ) = 0.61533E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0807
2.6778 2.6778 2.0100 0.9817 0.9817 0.8492 0.8492 0.7806 0.7806 0.4591
0.5651 0.5651 0.4757 0.4757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22812.88838898
-Hartree energ DENC = -37493.69171315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.43329954
PAW double counting = 34837.60373699 -34168.10205043
entropy T*S EENTRO = -0.00424581
eigenvalues EBANDS = -2605.48927933
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.47998900 eV
energy without entropy = -444.47574318 energy(sigma->0) = -444.47857372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.2127440E-02 (-0.2007746E-03)
number of electron 325.9999818 magnetization
augmentation part 9.1604425 magnetization
Broyden mixing:
rms(total) = 0.65831E-01 rms(broyden)= 0.65806E-01
rms(prec ) = 0.73333E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1095
2.6011 2.6011 2.4984 1.1557 1.1557 0.9359 0.9359 0.7348 0.7112 0.7112
0.4587 0.5912 0.5912 0.4805 0.4805
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22812.88838898
-Hartree energ DENC = -37492.78877321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41299797
PAW double counting = 34814.48740848 -34144.97907220
entropy T*S EENTRO = -0.00310794
eigenvalues EBANDS = -2606.38183272
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.48211643 eV
energy without entropy = -444.47900849 energy(sigma->0) = -444.48108045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2216
total energy-change (2. order) : 0.1713130E-02 (-0.5294387E-03)
number of electron 325.9999817 magnetization
augmentation part 9.1744492 magnetization
Broyden mixing:
rms(total) = 0.23576E-01 rms(broyden)= 0.23270E-01
rms(prec ) = 0.26454E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1281
2.7098 2.7098 2.5920 1.3791 1.3791 0.8681 0.8681 0.8218 0.8218 0.7077
0.7077 0.4589 0.4810 0.4810 0.5317 0.5317
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22812.88838898
-Hartree energ DENC = -37492.61839587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41023217
PAW double counting = 34798.44824084 -34128.93243169
entropy T*S EENTRO = -0.00967912
eigenvalues EBANDS = -2606.54863282
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.48040331 eV
energy without entropy = -444.47072418 energy(sigma->0) = -444.47717693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.2214076E-02 (-0.2641879E-03)
number of electron 325.9999817 magnetization
augmentation part 9.1815899 magnetization
Broyden mixing:
rms(total) = 0.19826E-01 rms(broyden)= 0.19722E-01
rms(prec ) = 0.21540E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0934
2.9306 2.4092 2.4092 1.3915 1.3915 0.8746 0.8746 0.8049 0.8049 0.8245
0.7353 0.6528 0.4589 0.4819 0.4819 0.5307 0.5307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22812.88838898
-Hartree energ DENC = -37492.40678833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40427298
PAW double counting = 34799.21915941 -34129.70252106
entropy T*S EENTRO = -0.00480530
eigenvalues EBANDS = -2606.76219827
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.48261738 eV
energy without entropy = -444.47781208 energy(sigma->0) = -444.48101561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.3295013E-03 (-0.6065529E-04)
number of electron 325.9999817 magnetization
augmentation part 9.1820469 magnetization
Broyden mixing:
rms(total) = 0.10717E-01 rms(broyden)= 0.10420E-01
rms(prec ) = 0.11440E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0518
2.9047 2.4385 2.4385 1.4277 1.4277 0.8863 0.8863 0.7993 0.7993 0.8184
0.8184 0.5958 0.4588 0.4812 0.4812 0.5426 0.5426 0.1850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22812.88838898
-Hartree energ DENC = -37492.25175275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41068049
PAW double counting = 34799.19572888 -34129.67867410
entropy T*S EENTRO = -0.01194070
eigenvalues EBANDS = -2606.91725189
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.48294688 eV
energy without entropy = -444.47100618 energy(sigma->0) = -444.47896665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.1018163E-02 (-0.3740752E-04)
number of electron 325.9999817 magnetization
augmentation part 9.1832674 magnetization
Broyden mixing:
rms(total) = 0.12975E-01 rms(broyden)= 0.12868E-01
rms(prec ) = 0.14036E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1340
2.8076 2.8076 2.7146 1.4565 1.4565 1.4427 1.1192 0.9118 0.9118 0.8219
0.7782 0.7782 0.4806 0.4806 0.5682 0.5682 0.6267 0.4586 0.3568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22812.88838898
-Hartree energ DENC = -37492.04454481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40468448
PAW double counting = 34803.52115366 -34134.00502800
entropy T*S EENTRO = -0.00652728
eigenvalues EBANDS = -2607.12396628
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.48396505 eV
energy without entropy = -444.47743777 energy(sigma->0) = -444.48178929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.1993370E-02 (-0.6190447E-04)
number of electron 325.9999817 magnetization
augmentation part 9.1865356 magnetization
Broyden mixing:
rms(total) = 0.11421E-01 rms(broyden)= 0.11407E-01
rms(prec ) = 0.12369E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2226
4.3904 2.6555 2.4222 2.4222 1.4451 1.4451 0.9150 0.9150 0.9064 0.9064
0.9047 0.7644 0.7644 0.4806 0.4806 0.6779 0.5707 0.5707 0.4586 0.3561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22812.88838898
-Hartree energ DENC = -37491.48764338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40298889
PAW double counting = 34808.67904597 -34139.16266680
entropy T*S EENTRO = -0.00686011
eigenvalues EBANDS = -2607.68108616
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.48595842 eV
energy without entropy = -444.47909831 energy(sigma->0) = -444.48367171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.6586401E-03 (-0.2997302E-04)
number of electron 325.9999817 magnetization
augmentation part 9.1849991 magnetization
Broyden mixing:
rms(total) = 0.42505E-02 rms(broyden)= 0.40465E-02
rms(prec ) = 0.45290E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2177
4.5966 2.7977 2.2681 2.2681 1.4775 1.4775 1.0760 1.0760 0.9207 0.9207
0.8069 0.8069 0.7938 0.4805 0.4805 0.5713 0.5713 0.6824 0.6824 0.4586
0.3578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22812.88838898
-Hartree energ DENC = -37491.08283658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40794873
PAW double counting = 34813.07628680 -34143.56087424
entropy T*S EENTRO = -0.01041401
eigenvalues EBANDS = -2608.08699095
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.48661706 eV
energy without entropy = -444.47620305 energy(sigma->0) = -444.48314572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.2270088E-03 (-0.8373600E-05)
number of electron 325.9999817 magnetization
augmentation part 9.1862627 magnetization
Broyden mixing:
rms(total) = 0.56559E-02 rms(broyden)= 0.56509E-02
rms(prec ) = 0.64317E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2112
4.8005 2.8659 2.2881 2.2881 1.5016 1.5016 0.9448 0.9448 0.9719 0.8949
0.8949 0.8394 0.8394 0.7448 0.7448 0.6615 0.4805 0.4805 0.4586 0.5705
0.5705 0.3579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22812.88838898
-Hartree energ DENC = -37490.98193914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40397552
PAW double counting = 34808.97106715 -34139.45464738
entropy T*S EENTRO = -0.01030516
eigenvalues EBANDS = -2608.18525825
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.48684406 eV
energy without entropy = -444.47653891 energy(sigma->0) = -444.48340901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1264
total energy-change (2. order) :-0.8402551E-04 (-0.1579196E-05)
number of electron 325.9999817 magnetization
augmentation part 9.1858081 magnetization
Broyden mixing:
rms(total) = 0.41162E-02 rms(broyden)= 0.41111E-02
rms(prec ) = 0.46577E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3097
6.1311 2.7656 2.4035 2.1370 2.1370 1.4021 1.4021 1.0972 1.0972 0.9166
0.9166 0.9372 0.8210 0.8210 0.7641 0.7641 0.4805 0.4805 0.5715 0.5715
0.6886 0.4586 0.3577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22812.88838898
-Hartree energ DENC = -37490.91392475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40435693
PAW double counting = 34809.32510618 -34139.80903017
entropy T*S EENTRO = -0.00964471
eigenvalues EBANDS = -2608.25405475
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.48692809 eV
energy without entropy = -444.47728338 energy(sigma->0) = -444.48371319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) :-0.1709301E-03 (-0.9840650E-05)
number of electron 325.9999817 magnetization
augmentation part 9.1834542 magnetization
Broyden mixing:
rms(total) = 0.27081E-02 rms(broyden)= 0.26806E-02
rms(prec ) = 0.28962E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3242
6.6301 3.0458 2.3507 2.2089 2.2089 1.4225 1.4225 1.1360 0.9113 0.9113
0.9397 0.9397 0.8607 0.8607 0.8452 0.7436 0.7436 0.4805 0.4805 0.5711
0.5711 0.4586 0.6792 0.3578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22812.88838898
-Hartree energ DENC = -37490.73421013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40776402
PAW double counting = 34811.53281399 -34142.01853702
entropy T*S EENTRO = -0.00922503
eigenvalues EBANDS = -2608.43596803
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.48709902 eV
energy without entropy = -444.47787399 energy(sigma->0) = -444.48402401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1264
total energy-change (2. order) :-0.4254362E-04 (-0.1419636E-05)
number of electron 325.9999817 magnetization
augmentation part 9.1833311 magnetization
Broyden mixing:
rms(total) = 0.14348E-02 rms(broyden)= 0.14274E-02
rms(prec ) = 0.15562E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3221
6.7267 3.1522 2.3903 2.1969 2.1969 1.4134 1.4134 1.1764 1.1764 0.9190
0.9190 0.9209 0.9209 0.8588 0.8588 0.4805 0.4805 0.5712 0.5712 0.4586
0.7957 0.7259 0.7259 0.6442 0.3578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22812.88838898
-Hartree energ DENC = -37490.66901572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40657175
PAW double counting = 34810.82456786 -34141.31047902
entropy T*S EENTRO = -0.00965294
eigenvalues EBANDS = -2608.49939669
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.48714156 eV
energy without entropy = -444.47748863 energy(sigma->0) = -444.48392392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1255526E-04 (-0.2792625E-06)
number of electron 325.9999817 magnetization
augmentation part 9.1834514 magnetization
Broyden mixing:
rms(total) = 0.17315E-02 rms(broyden)= 0.17310E-02
rms(prec ) = 0.18837E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3326
7.0851 3.1514 2.3900 2.2401 2.2401 1.3831 1.3831 1.1941 1.0310 1.0310
0.9120 0.9120 0.9486 0.9486 0.9708 0.8639 0.8639 0.7507 0.7507 0.4805
0.4805 0.5711 0.5711 0.4586 0.6781 0.3578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22812.88838898
-Hartree energ DENC = -37490.64758480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40565747
PAW double counting = 34810.17151258 -34140.65712391
entropy T*S EENTRO = -0.00950291
eigenvalues EBANDS = -2608.52037574
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.48715412 eV
energy without entropy = -444.47765121 energy(sigma->0) = -444.48398648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) :-0.1131717E-04 (-0.5287330E-06)
number of electron 325.9999817 magnetization
augmentation part 9.1837684 magnetization
Broyden mixing:
rms(total) = 0.68404E-03 rms(broyden)= 0.65189E-03
rms(prec ) = 0.69508E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3292
7.2044 3.1485 2.3627 2.2358 2.2358 1.3649 1.3649 1.3183 1.3183 0.9342
0.9342 0.9259 0.9259 1.0417 0.9597 0.9597 0.4805 0.4805 0.5712 0.5712
0.4586 0.7753 0.7753 0.7715 0.7715 0.6395 0.3578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22812.88838898
-Hartree energ DENC = -37490.62355185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40523904
PAW double counting = 34809.59783261 -34140.08315045
entropy T*S EENTRO = -0.01004700
eigenvalues EBANDS = -2608.54375096
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.48716544 eV
energy without entropy = -444.47711843 energy(sigma->0) = -444.48381643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.9071875E-05 (-0.2573634E-06)
number of electron 325.9999817 magnetization
augmentation part 9.1837684 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22812.88838898
-Hartree energ DENC = -37490.61576657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40509764
PAW double counting = 34809.64014339 -34140.12538045
entropy T*S EENTRO = -0.01014076
eigenvalues EBANDS = -2608.55139095
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.48717451 eV
energy without entropy = -444.47703375 energy(sigma->0) = -444.48379425
--------------------------------------------------------------------------------------------------------
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 -89.8287 2 -89.8672 3 -89.8249 4 -89.8402 5 -89.9670
6 -89.9797 7 -89.7153 8 -90.1639 9 -89.7066 10 -90.1557
11 -90.6951 12 -89.8002 13 -89.8431 14 -89.8107 15 -89.8873
16 -89.9820 17 -89.9540 18 -89.8135 19 -90.1575 20 -89.8256
21 -90.1660 22 -89.8227 23 -89.8831 24 -89.8262 25 -89.8350
26 -90.0895 27 -89.9634 28 -89.6802 29 -90.1663 30 -89.6972
31 -90.1569 32 -89.8083 33 -89.8395 34 -89.8088 35 -89.8882
36 -89.9199 37 -90.1101 38 -89.8408 39 -90.1535 40 -89.8568
41 -90.1651 42 -90.7010 43 -76.6698 44 -76.7752 45 -76.9412
46 -76.9445 47 -76.7145 48 -76.5248 49 -76.9434 50 -76.9441
51 -76.5094 52 -76.7313 53 -76.9365 54 -76.9443 55 -76.7809
56 -76.7260 57 -76.9463 58 -76.9391 59 -39.9702 60 -40.2462
61 -40.2785 62 -39.9322 63 -40.4555 64 -40.2775 65 -40.2494
66 -40.3345 67 -39.8977 68 -40.2539 69 -40.2771 70 -39.9413
71 -40.2773 72 -40.2452 73 -37.4933 74 -69.1954 75 -80.9990
76 -80.6069 77 -80.6934 78 -81.1396 79 -77.3299 80 -78.4944
E-fermi : -0.8493 XC(G=0): -5.5357 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4086 2.00000
2 -25.3378 2.00000
3 -24.7465 2.00000
4 -24.7166 2.00000
5 -21.8147 2.00000
6 -21.6810 2.00000
7 -21.6373 2.00000
8 -21.5654 2.00000
9 -21.1583 2.00000
10 -21.1503 2.00000
11 -21.1501 2.00000
12 -21.1473 2.00000
13 -21.1453 2.00000
14 -20.9795 2.00000
15 -20.9715 2.00000
16 -20.8646 2.00000
17 -20.7692 2.00000
18 -20.7546 2.00000
19 -20.7122 2.00000
20 -20.6774 2.00000
21 -20.6510 2.00000
22 -20.4100 2.00000
23 -15.8234 2.00000
24 -12.3443 2.00000
25 -11.6624 2.00000
26 -11.3511 2.00000
27 -11.2680 2.00000
28 -10.9367 2.00000
29 -10.9195 2.00000
30 -10.7140 2.00000
31 -10.6252 2.00000
32 -10.4248 2.00000
33 -10.3971 2.00000
34 -10.2932 2.00000
35 -10.2863 2.00000
36 -10.1977 2.00000
37 -10.1731 2.00000
38 -10.0563 2.00000
39 -10.0339 2.00000
40 -10.0138 2.00000
41 -9.7228 2.00000
42 -9.6551 2.00000
43 -9.6178 2.00000
44 -9.6057 2.00000
45 -9.4662 2.00000
46 -9.3366 2.00000
47 -9.2989 2.00000
48 -9.1318 2.00000
49 -9.0583 2.00000
50 -8.8795 2.00000
51 -8.8312 2.00000
52 -8.7043 2.00000
53 -8.6546 2.00000
54 -8.4630 2.00000
55 -8.3433 2.00000
56 -8.1723 2.00000
57 -8.1204 2.00000
58 -7.9811 2.00000
59 -7.7974 2.00000
60 -7.7798 2.00000
61 -7.6700 2.00000
62 -7.6106 2.00000
63 -7.5773 2.00000
64 -7.5055 2.00000
65 -7.2308 2.00000
66 -7.1189 2.00000
67 -7.1006 2.00000
68 -7.0195 2.00000
69 -7.0074 2.00000
70 -6.9328 2.00000
71 -6.8955 2.00000
72 -6.8451 2.00000
73 -6.8065 2.00000
74 -6.7442 2.00000
75 -6.6736 2.00000
76 -6.5494 2.00000
77 -6.3995 2.00000
78 -6.3207 2.00000
79 -6.2993 2.00000
80 -6.2297 2.00000
81 -6.0025 2.00000
82 -5.9261 2.00000
83 -5.8919 2.00000
84 -5.8095 2.00000
85 -5.7469 2.00000
86 -5.7044 2.00000
87 -5.6830 2.00000
88 -5.6492 2.00000
89 -5.6238 2.00000
90 -5.5390 2.00000
91 -5.4223 2.00000
92 -5.3787 2.00000
93 -5.3213 2.00000
94 -5.1996 2.00000
95 -5.1226 2.00000
96 -5.0640 2.00000
97 -5.0036 2.00000
98 -4.9665 2.00000
99 -4.9660 2.00000
100 -4.9280 2.00000
101 -4.8772 2.00000
102 -4.7819 2.00000
103 -4.7564 2.00000
104 -4.6917 2.00000
105 -4.6715 2.00000
106 -4.6318 2.00000
107 -4.6078 2.00000
108 -4.5878 2.00000
109 -4.5731 2.00000
110 -4.5378 2.00000
111 -4.4939 2.00000
112 -4.4406 2.00000
113 -4.4100 2.00000
114 -4.3925 2.00000
115 -4.3576 2.00000
116 -4.2645 2.00000
117 -4.1928 2.00000
118 -4.1713 2.00000
119 -4.1073 2.00000
120 -4.1033 2.00000
121 -4.0695 2.00000
122 -4.0582 2.00000
123 -3.9704 2.00000
124 -3.7510 2.00000
125 -3.7165 2.00000
126 -3.7075 2.00000
127 -3.6909 2.00000
128 -3.5948 2.00000
129 -3.5260 2.00000
130 -3.4876 2.00000
131 -3.4740 2.00000
132 -3.4336 2.00000
133 -3.4280 2.00000
134 -3.1806 2.00000
135 -3.1389 2.00000
136 -2.6448 2.00000
137 -2.6358 2.00000
138 -2.6059 2.00000
139 -2.5431 2.00000
140 -2.4449 2.00000
141 -2.3241 2.00000
142 -2.3206 2.00000
143 -2.3177 2.00000
144 -2.3050 2.00000
145 -2.2744 2.00000
146 -2.2380 2.00000
147 -2.2269 2.00000
148 -2.2244 2.00000
149 -2.2034 2.00000
150 -2.1533 2.00000
151 -2.1094 2.00000
152 -2.0271 2.00000
153 -1.9452 2.00000
154 -1.9258 2.00000
155 -1.7972 2.00000
156 -1.7497 2.00000
157 -1.6363 2.00000
158 -1.5680 2.00000
159 -1.4225 2.00039
160 -1.2040 2.03096
161 -1.0323 2.02777
162 -0.9605 1.79832
163 -0.7894 0.51715
164 -0.6448 -0.05469
165 0.3223 -0.00000
166 0.6434 -0.00000
167 0.6504 -0.00000
168 0.7164 -0.00000
169 0.7194 -0.00000
170 0.7244 -0.00000
171 0.9007 -0.00000
172 0.9269 -0.00000
173 0.9647 -0.00000
174 1.0096 -0.00000
175 1.0658 -0.00000
176 1.2163 -0.00000
177 1.2343 -0.00000
178 1.3878 -0.00000
179 1.5642 -0.00000
180 1.5907 -0.00000
181 1.7113 -0.00000
182 1.7146 -0.00000
183 2.0786 -0.00000
184 2.0906 -0.00000
185 2.1537 -0.00000
186 2.2363 -0.00000
187 2.2456 -0.00000
188 2.2874 -0.00000
189 2.4187 -0.00000
190 2.4574 -0.00000
191 2.4750 -0.00000
192 2.4955 -0.00000
193 2.5246 -0.00000
194 2.5548 -0.00000
195 2.5642 -0.00000
196 2.8221 -0.00000
197 2.8253 -0.00000
198 2.8885 -0.00000
199 2.9971 -0.00000
200 3.1580 -0.00000
201 3.1799 -0.00000
202 3.1904 -0.00000
203 3.2061 -0.00000
204 3.2192 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.4063 2.00000
2 -25.3390 2.00000
3 -24.7460 2.00000
4 -24.7160 2.00000
5 -21.8141 2.00000
6 -21.5241 2.00000
7 -21.5223 2.00000
8 -21.4906 2.00000
9 -21.4891 2.00000
10 -21.4088 2.00000
11 -21.3730 2.00000
12 -21.1574 2.00000
13 -20.8505 2.00000
14 -20.8321 2.00000
15 -20.8307 2.00000
16 -20.8028 2.00000
17 -20.7924 2.00000
18 -20.7900 2.00000
19 -20.7373 2.00000
20 -20.6784 2.00000
21 -20.5873 2.00000
22 -20.5510 2.00000
23 -15.8227 2.00000
24 -11.8152 2.00000
25 -11.8113 2.00000
26 -11.1924 2.00000
27 -11.1727 2.00000
28 -10.9822 2.00000
29 -10.9226 2.00000
30 -10.8085 2.00000
31 -10.8014 2.00000
32 -10.7466 2.00000
33 -10.6067 2.00000
34 -10.5361 2.00000
35 -10.4967 2.00000
36 -10.3488 2.00000
37 -10.2798 2.00000
38 -10.2694 2.00000
39 -10.2286 2.00000
40 -9.7797 2.00000
41 -9.7051 2.00000
42 -9.6626 2.00000
43 -9.5690 2.00000
44 -9.5339 2.00000
45 -9.4388 2.00000
46 -9.3671 2.00000
47 -9.3641 2.00000
48 -9.3308 2.00000
49 -9.2984 2.00000
50 -8.7481 2.00000
51 -8.6650 2.00000
52 -8.6375 2.00000
53 -8.4399 2.00000
54 -8.4351 2.00000
55 -8.3433 2.00000
56 -8.2616 2.00000
57 -8.0909 2.00000
58 -8.0182 2.00000
59 -7.7979 2.00000
60 -7.5302 2.00000
61 -7.5096 2.00000
62 -7.4840 2.00000
63 -7.4279 2.00000
64 -7.3531 2.00000
65 -7.3048 2.00000
66 -7.2616 2.00000
67 -7.0761 2.00000
68 -7.0060 2.00000
69 -6.8493 2.00000
70 -6.8074 2.00000
71 -6.6624 2.00000
72 -6.6243 2.00000
73 -6.5046 2.00000
74 -6.3665 2.00000
75 -6.2866 2.00000
76 -6.0681 2.00000
77 -6.0322 2.00000
78 -5.9964 2.00000
79 -5.9426 2.00000
80 -5.9269 2.00000
81 -5.8859 2.00000
82 -5.8494 2.00000
83 -5.8327 2.00000
84 -5.7758 2.00000
85 -5.6995 2.00000
86 -5.6356 2.00000
87 -5.5772 2.00000
88 -5.4368 2.00000
89 -5.4329 2.00000
90 -5.4174 2.00000
91 -5.3735 2.00000
92 -5.3378 2.00000
93 -5.3240 2.00000
94 -5.2745 2.00000
95 -5.1859 2.00000
96 -5.1568 2.00000
97 -5.0923 2.00000
98 -5.0330 2.00000
99 -5.0032 2.00000
100 -4.9650 2.00000
101 -4.9578 2.00000
102 -4.9291 2.00000
103 -4.8918 2.00000
104 -4.8722 2.00000
105 -4.8540 2.00000
106 -4.7304 2.00000
107 -4.6857 2.00000
108 -4.6642 2.00000
109 -4.5799 2.00000
110 -4.5652 2.00000
111 -4.4983 2.00000
112 -4.4826 2.00000
113 -4.4619 2.00000
114 -4.3705 2.00000
115 -4.3254 2.00000
116 -4.2958 2.00000
117 -4.2687 2.00000
118 -4.2238 2.00000
119 -4.1862 2.00000
120 -4.1172 2.00000
121 -4.0699 2.00000
122 -4.0353 2.00000
123 -3.9583 2.00000
124 -3.9328 2.00000
125 -3.8865 2.00000
126 -3.8329 2.00000
127 -3.8167 2.00000
128 -3.7949 2.00000
129 -3.6684 2.00000
130 -3.6262 2.00000
131 -3.4567 2.00000
132 -3.4017 2.00000
133 -3.3416 2.00000
134 -3.3229 2.00000
135 -3.2425 2.00000
136 -3.2364 2.00000
137 -3.0857 2.00000
138 -3.0716 2.00000
139 -3.0646 2.00000
140 -3.0120 2.00000
141 -2.8913 2.00000
142 -2.8598 2.00000
143 -2.6879 2.00000
144 -2.6326 2.00000
145 -2.5984 2.00000
146 -2.3326 2.00000
147 -2.3085 2.00000
148 -2.3038 2.00000
149 -2.2481 2.00000
150 -2.2028 2.00000
151 -2.1842 2.00000
152 -2.1540 2.00000
153 -2.1407 2.00000
154 -2.0215 2.00000
155 -2.0134 2.00000
156 -1.9178 2.00000
157 -1.9081 2.00000
158 -1.8501 2.00000
159 -1.8304 2.00000
160 -1.6922 2.00000
161 -1.6829 2.00000
162 -1.5663 2.00000
163 -1.0296 2.02327
164 -0.7943 0.55338
165 0.3909 -0.00000
166 0.4014 -0.00000
167 0.8620 -0.00000
168 0.8634 -0.00000
169 1.5594 -0.00000
170 1.5750 -0.00000
171 1.6293 -0.00000
172 1.6341 -0.00000
173 1.6496 -0.00000
174 1.6683 -0.00000
175 1.8000 -0.00000
176 1.8093 -0.00000
177 1.9977 -0.00000
178 2.0107 -0.00000
179 2.2095 -0.00000
180 2.2145 -0.00000
181 2.2665 -0.00000
182 2.2774 -0.00000
183 2.3788 -0.00000
184 2.3842 -0.00000
185 2.3975 -0.00000
186 2.4049 -0.00000
187 2.4221 -0.00000
188 2.4301 -0.00000
189 2.6134 -0.00000
190 2.6238 -0.00000
191 2.6435 -0.00000
192 2.6553 -0.00000
193 2.8167 -0.00000
194 2.8479 -0.00000
195 3.3479 -0.00000
196 3.3524 -0.00000
197 3.4301 -0.00000
198 3.4400 -0.00000
199 3.5097 -0.00000
200 3.5132 -0.00000
201 3.5362 -0.00000
202 3.5391 -0.00000
203 3.6321 -0.00000
204 3.6947 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.4081 2.00000
2 -25.3372 2.00000
3 -24.7461 2.00000
4 -24.7164 2.00000
5 -21.8143 2.00000
6 -21.6648 2.00000
7 -21.6544 2.00000
8 -21.5650 2.00000
9 -21.1577 2.00000
10 -21.1498 2.00000
11 -21.1496 2.00000
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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
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Hartree 33225.78165-27964.40176 32229.14886 45.47642 -15.40524 -43.39098
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Total -3.0400016 -20.6554145 -19.5671776 -1.8343414 2.1457842 -1.6205020
in kB -2.3157431 -15.7344106 -14.9054383 -1.3973227 1.6345666 -1.2344291
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VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
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0.157E+02 -.349E+03 -.266E+02 -.171E+02 0.348E+03 0.258E+02 0.144E+01 0.492E+00 0.406E+00 0.453E-02 -.455E-02 0.699E-02
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0.353E+02 -.303E+03 0.438E+02 -.609E+02 0.301E+03 -.201E+02 0.256E+02 0.160E+01 -.238E+02 0.149E-02 -.726E-02 -.282E-02
-.488E+02 -.439E+03 -.188E+02 0.711E+02 0.461E+03 0.248E+02 -.222E+02 -.212E+02 -.596E+01 0.254E-03 -.565E-02 0.845E-03
0.259E+02 0.622E+03 0.502E+02 -.496E+02 -.643E+03 -.564E+02 0.237E+02 0.209E+02 0.622E+01 0.722E-04 0.270E-02 -.714E-03
0.261E+02 0.624E+03 -.499E+02 -.500E+02 -.645E+03 0.564E+02 0.238E+02 0.210E+02 -.650E+01 0.965E-04 0.161E-02 -.741E-04
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0.368E+01 -.199E+03 -.181E+02 -.600E+01 0.194E+03 0.146E+01 0.228E+01 0.524E+01 0.166E+02 0.307E-02 -.978E-02 0.323E-02
0.261E+02 0.624E+03 0.505E+02 -.500E+02 -.644E+03 -.569E+02 0.239E+02 0.209E+02 0.643E+01 0.590E-04 0.157E-02 0.135E-04
0.260E+02 0.620E+03 -.504E+02 -.497E+02 -.641E+03 0.564E+02 0.237E+02 0.207E+02 -.599E+01 0.412E-04 0.260E-02 0.744E-03
0.398E+02 -.852E+02 0.314E+02 -.449E+02 0.861E+02 -.359E+02 0.508E+01 -.897E+00 0.449E+01 -.385E-04 -.773E-03 0.159E-03
-.412E+02 0.109E+03 -.308E+02 0.465E+02 -.110E+03 0.355E+02 -.527E+01 0.836E+00 -.466E+01 0.447E-04 0.425E-03 -.352E-05
-.417E+02 0.110E+03 0.312E+02 0.470E+02 -.111E+03 -.359E+02 -.530E+01 0.884E+00 0.470E+01 0.643E-04 0.229E-03 -.611E-04
0.424E+02 -.859E+02 -.280E+02 -.476E+02 0.871E+02 0.324E+02 0.518E+01 -.112E+01 -.441E+01 -.383E-04 -.723E-03 0.188E-03
0.491E+02 -.115E+03 -.862E+01 -.556E+02 0.121E+03 0.706E+01 0.623E+01 -.532E+01 0.154E+01 0.119E-03 -.953E-03 0.219E-03
-.416E+02 0.110E+03 -.310E+02 0.469E+02 -.111E+03 0.357E+02 -.529E+01 0.878E+00 -.470E+01 0.972E-05 0.232E-03 -.104E-05
-.412E+02 0.109E+03 0.304E+02 0.465E+02 -.110E+03 -.351E+02 -.528E+01 0.874E+00 0.465E+01 0.483E-04 0.418E-03 0.678E-05
-.327E+02 -.121E+03 0.282E+02 0.378E+02 0.127E+03 -.289E+02 -.513E+01 -.619E+01 0.681E+00 0.721E-04 -.120E-02 -.331E-03
0.376E+02 -.823E+02 0.300E+02 -.428E+02 0.833E+02 -.343E+02 0.516E+01 -.944E+00 0.438E+01 -.379E-04 -.781E-03 0.114E-03
-.413E+02 0.110E+03 -.308E+02 0.466E+02 -.110E+03 0.354E+02 -.528E+01 0.865E+00 -.467E+01 0.119E-04 0.419E-03 -.274E-04
-.416E+02 0.110E+03 0.312E+02 0.469E+02 -.111E+03 -.359E+02 -.530E+01 0.872E+00 0.471E+01 0.581E-04 0.229E-03 -.587E-04
0.353E+02 -.849E+02 -.327E+02 -.404E+02 0.859E+02 0.371E+02 0.509E+01 -.957E+00 -.444E+01 0.727E-04 -.733E-03 0.137E-03
-.417E+02 0.110E+03 -.311E+02 0.470E+02 -.111E+03 0.358E+02 -.530E+01 0.865E+00 -.470E+01 0.730E-05 0.226E-03 -.255E-05
-.412E+02 0.109E+03 0.305E+02 0.465E+02 -.110E+03 -.351E+02 -.527E+01 0.851E+00 0.465E+01 0.204E-04 0.418E-03 0.251E-04
0.130E+02 -.537E+02 -.985E+01 -.124E+02 0.485E+02 0.872E+01 -.771E+00 0.649E+01 0.134E+01 -.227E-02 0.716E-02 0.285E-02
0.247E+02 -.471E+03 -.368E+02 -.283E+02 0.481E+03 0.404E+02 0.401E+01 -.916E+01 -.398E+01 -.729E-02 -.396E-02 0.763E-02
-.217E+03 -.754E+03 -.766E+02 0.261E+03 0.769E+03 0.695E+02 -.432E+02 -.144E+02 0.708E+01 0.698E-02 -.318E-02 0.456E-02
-.396E+01 -.757E+03 0.354E+03 0.120E+02 0.776E+03 -.399E+03 -.808E+01 -.184E+02 0.453E+02 -.489E-02 -.565E-02 -.867E-02
0.525E+02 -.781E+03 -.335E+03 -.640E+02 0.798E+03 0.380E+03 0.114E+02 -.167E+02 -.444E+02 0.106E-02 -.292E-04 0.749E-02
0.197E+03 -.745E+03 0.392E+02 -.237E+03 0.757E+03 -.305E+02 0.408E+02 -.115E+02 -.860E+01 -.643E-02 -.281E-02 -.254E-02
0.892E+02 -.860E+03 -.122E+03 -.933E+02 0.906E+03 0.129E+03 0.362E+01 -.456E+02 -.670E+01 -.560E-02 0.127E-01 0.727E-02
-.179E+03 -.839E+03 0.229E+03 0.183E+03 0.848E+03 -.234E+03 -.413E+01 -.104E+02 0.499E+01 0.381E-02 0.196E-01 -.562E-02
-----------------------------------------------------------------------------------------------
-.727E+02 0.463E+02 0.197E+02 0.000E+00 -.114E-11 0.171E-12 0.727E+02 -.462E+02 -.197E+02 -.150E-01 -.605E-01 0.161E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50122 7.78168 0.68336 -0.002605 -0.010125 0.014287
6.50279 9.75763 4.82118 0.002960 -0.007705 0.011605
0.75393 7.77755 2.09365 -0.004240 -0.003500 -0.005718
0.75312 9.70840 3.44708 -0.002711 -0.015336 -0.013515
6.55987 13.70124 4.73344 -0.014550 0.003435 -0.029197
0.79269 13.60959 3.33105 -0.017348 0.009229 0.005125
6.51375 11.61961 0.69908 -0.016241 0.016037 -0.004532
6.47722 5.80703 4.79183 0.002644 0.002028 0.001233
0.76161 11.60849 2.08735 0.025091 0.029816 0.020873
0.72911 5.78847 3.40319 -0.000603 0.004576 -0.001888
2.57370 16.66825 5.64753 0.238548 0.029986 -0.199669
6.50540 7.79352 6.11847 -0.001958 -0.005521 -0.009984
6.50846 9.72092 10.17566 -0.003235 -0.025961 0.011250
0.75861 7.80661 7.51782 -0.004822 -0.007995 -0.003108
0.76089 9.78559 8.80302 0.011164 -0.001140 -0.006088
6.52085 13.62275 10.28552 0.006066 0.019500 -0.029201
0.78077 13.71677 8.93483 -0.009841 -0.009286 0.015621
6.51314 11.75203 6.09882 0.007568 -0.002140 0.027986
6.47663 5.78725 10.21511 0.000203 0.015301 0.008905
0.75795 11.78287 7.51674 0.008247 0.008616 -0.006020
0.73020 5.81030 8.82974 -0.002236 -0.006875 0.005555
2.66935 7.77580 0.68360 0.003233 0.004612 0.010225
2.67320 9.75779 4.81411 -0.000844 0.023823 0.020060
4.58492 7.78075 2.09399 0.005812 -0.003678 -0.009664
4.59144 9.71364 3.44490 0.002085 -0.022413 -0.008917
2.71216 13.67125 4.70351 0.005456 0.061445 0.025380
4.64511 13.63261 3.34726 0.005547 0.007121 0.008173
2.68825 11.60056 0.72509 0.006200 0.028673 -0.038618
2.64535 5.80610 4.78990 0.003469 -0.005943 -0.002571
4.61145 11.62277 2.09806 -0.020830 0.027384 0.036629
4.56133 5.79029 3.40313 0.006711 0.011082 -0.004515
2.67159 7.79379 6.11442 0.004976 0.001321 -0.003417
2.67551 9.71553 10.17984 0.009554 -0.006364 0.015284
4.58731 7.79825 7.51428 0.005341 0.000713 0.004269
4.59187 9.77086 8.80489 -0.010286 0.009718 -0.009094
2.68703 13.59457 10.31649 -0.009698 0.025639 -0.001223
4.58426 13.67989 8.92685 -0.028187 0.068432 -0.033913
2.67434 11.74751 6.10511 -0.000256 -0.003624 0.017709
2.64469 5.78436 10.21628 0.002545 0.005576 0.006830
4.59541 11.75895 7.50730 -0.004962 0.020436 -0.009297
4.56009 5.80566 8.82983 0.006384 -0.001431 0.004145
4.63517 16.71319 8.00621 0.012041 0.051114 -0.305523
2.71233 15.03580 5.63496 -0.009151 -0.107990 -0.061489
0.84866 14.93550 2.29598 0.020073 -0.021521 0.033735
2.56045 4.50905 5.86512 0.001360 -0.000854 0.004987
0.64276 4.48027 2.34105 0.003417 0.002949 0.000161
2.78133 14.91376 0.51703 0.017327 -0.019453 -0.031329
0.94930 15.16468 8.15565 0.154613 -0.099966 0.032798
2.55942 4.47955 0.44493 0.002078 -0.001887 -0.000032
0.64508 4.52225 7.74381 0.000402 0.001071 -0.002985
6.54535 15.03251 5.71556 -0.001052 0.009588 -0.010073
4.70858 14.94262 2.29654 0.022483 -0.022050 0.032386
6.39130 4.51009 5.86723 0.002553 0.002215 0.003761
4.47651 4.48205 2.34080 0.002421 0.009357 -0.000312
6.60362 14.94498 0.48566 0.005797 -0.015485 -0.031728
4.54381 15.07913 8.04717 -0.036921 -0.072194 -0.016989
6.39151 4.48182 0.44353 0.003298 0.010484 -0.002245
4.47619 4.51607 7.74583 0.001256 -0.000075 -0.003082
0.08525 15.03196 1.64075 -0.013749 0.007083 0.005925
7.15183 4.42391 6.51891 0.001937 -0.000736 -0.001374
1.40114 4.38811 1.68943 0.002042 0.000912 0.003266
2.00930 15.04122 1.15406 -0.008879 -0.004507 0.012901
0.20026 15.76247 7.98760 -0.191106 0.106240 -0.024279
7.14955 4.39036 1.09588 0.000448 0.002974 -0.005053
1.40678 4.43048 7.09424 0.002378 0.002774 0.001601
7.18547 15.76821 5.60764 -0.046849 -0.026121 -0.020640
3.93252 15.04533 1.65672 -0.013193 0.003635 0.004348
3.32109 4.41891 6.51573 0.001972 0.004616 -0.000407
5.23441 4.39153 1.68825 -0.000575 0.000087 0.004386
5.83662 15.05044 1.13598 -0.012478 0.015858 0.027211
3.31793 4.39006 1.09690 0.000133 -0.001068 -0.003316
5.23746 4.42751 7.09520 0.002251 -0.000580 0.002458
3.31589 18.90702 7.10820 -0.181745 1.316271 0.216254
3.61456 17.36575 6.79677 0.360711 0.190356 -0.434464
6.17186 17.08680 7.79289 0.227019 0.049366 -0.017609
2.80096 17.19057 4.16977 -0.029661 -0.005750 -0.192093
4.26765 17.21970 9.46823 -0.103875 0.132211 0.023149
1.00795 16.93945 5.93554 0.048641 0.121629 0.055517
3.20337 19.86845 7.29768 -0.544488 -0.238393 0.642360
4.49032 18.75746 5.65801 0.082720 -1.697622 0.216827
-----------------------------------------------------------------------------------
total drift: -0.015566 0.023206 -0.016148
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.4871745078 eV
energy without entropy= -444.4770337480 energy(sigma->0) = -444.48379425
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.923 0.056 1.704
2 0.723 0.926 0.061 1.711
3 0.724 0.924 0.057 1.705
4 0.723 0.932 0.062 1.717
5 0.705 0.923 0.164 1.792
6 0.710 0.926 0.152 1.787
7 0.726 0.939 0.059 1.724
8 0.706 0.915 0.148 1.769
9 0.726 0.940 0.060 1.725
10 0.706 0.916 0.149 1.771
11 0.625 0.950 0.483 2.058
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.717
14 0.725 0.924 0.057 1.706
15 0.724 0.922 0.060 1.706
16 0.710 0.925 0.151 1.787
17 0.705 0.923 0.165 1.793
18 0.725 0.920 0.056 1.701
19 0.706 0.916 0.149 1.771
20 0.726 0.915 0.055 1.696
21 0.706 0.915 0.149 1.770
22 0.724 0.924 0.057 1.705
23 0.723 0.925 0.061 1.709
24 0.724 0.924 0.057 1.705
25 0.723 0.932 0.062 1.717
26 0.704 0.915 0.166 1.786
27 0.710 0.921 0.152 1.783
28 0.725 0.941 0.060 1.726
29 0.706 0.915 0.148 1.770
30 0.726 0.938 0.059 1.723
31 0.706 0.916 0.149 1.771
32 0.725 0.925 0.057 1.707
33 0.723 0.930 0.062 1.716
34 0.725 0.925 0.057 1.707
35 0.723 0.923 0.060 1.707
36 0.710 0.928 0.152 1.791
37 0.704 0.914 0.164 1.782
38 0.725 0.919 0.055 1.700
39 0.706 0.917 0.149 1.772
40 0.725 0.917 0.055 1.697
41 0.706 0.915 0.149 1.770
42 0.624 0.951 0.487 2.062
43 1.238 2.969 0.005 4.212
44 1.247 2.935 0.009 4.191
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.937 0.009 4.193
48 1.245 2.945 0.010 4.200
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.189
51 1.244 2.943 0.010 4.197
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 1.247 2.935 0.009 4.191
56 1.237 2.968 0.005 4.210
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 0.149 0.006 0.000 0.155
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.145 0.006 0.000 0.152
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.132 0.007 0.000 0.139
74 0.999 2.068 0.007 3.074
75 1.473 3.755 0.005 5.234
76 1.475 3.751 0.006 5.232
77 1.475 3.750 0.006 5.230
78 1.472 3.755 0.005 5.232
79 1.470 3.747 0.007 5.224
80 1.499 3.570 0.001 5.070
--------------------------------------------------
tot 61.82 110.36 5.01 177.19
total amount of memory used by VASP MPI-rank0 810213. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9198. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 798.392
User time (sec): 796.608
System time (sec): 1.784
Elapsed time (sec): 798.475
Maximum memory used (kb): 1596420.
Average memory used (kb): N/A
Minor page faults: 174166
Major page faults: 0
Voluntary context switches: 8761