iterations/neb0_image04_iter62_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 22:03:43
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.849 0.385 0.445- 12 2.35 4 2.36 25 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 22 2.38 1 2.38 10 2.38
4 0.098 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 2.37 18 2.38
6 0.103 0.537 0.307- 44 1.68 9 2.35 5 2.36 26 2.37
7 0.850 0.459 0.064- 13 2.34 16 2.36 30 2.36 9 2.36
8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.458 0.193- 4 2.34 6 2.35 28 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38
11 0.338 0.658 0.522- 76 1.58 78 1.62 43 1.64 74 1.69
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 15 2.36 35 2.36 1 2.36
14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.386 0.812- 14 2.36 33 2.36 13 2.36 20 2.37
16 0.851 0.538 0.949- 55 1.68 17 2.35 7 2.36 37 2.37
17 0.102 0.542 0.825- 48 1.65 16 2.35 36 2.36 20 2.41
18 0.850 0.464 0.563- 2 2.37 20 2.37 40 2.38 5 2.38
19 0.845 0.228 0.943- 57 1.69 41 2.37 21 2.37 1 2.38
20 0.099 0.465 0.693- 15 2.37 18 2.37 38 2.37 17 2.41
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 39 2.38 24 2.38
23 0.349 0.385 0.445- 32 2.35 4 2.36 25 2.36 38 2.36
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 1.64 6 2.37 27 2.37 38 2.39
27 0.607 0.538 0.308- 52 1.68 30 2.36 5 2.37 26 2.37
28 0.351 0.458 0.067- 33 2.34 36 2.35 9 2.36 30 2.36
29 0.345 0.229 0.442- 45 1.69 31 2.37 10 2.37 32 2.39
30 0.602 0.459 0.193- 25 2.34 7 2.36 27 2.36 28 2.36
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.564- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.349 0.384 0.939- 28 2.34 22 2.36 15 2.36 35 2.36
34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.812- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.351 0.537 0.952- 47 1.68 28 2.35 37 2.36 17 2.36
37 0.598 0.540 0.824- 56 1.65 36 2.36 16 2.37 40 2.39
38 0.349 0.464 0.564- 23 2.36 40 2.37 20 2.37 26 2.39
39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.37 22 2.38
40 0.599 0.464 0.692- 35 2.37 38 2.37 18 2.38 37 2.39
41 0.595 0.229 0.815- 58 1.69 39 2.37 19 2.37 34 2.39
42 0.604 0.660 0.738- 77 1.60 75 1.60 56 1.65 74 1.70
43 0.352 0.593 0.520- 26 1.64 11 1.64
44 0.111 0.590 0.212- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.363 0.589 0.048- 62 1.01 36 1.68
48 0.124 0.599 0.752- 63 0.98 17 1.65
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.715- 65 1.01 21 1.69
51 0.855 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 0.594 0.595 0.743- 42 1.65 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 0.593 0.151- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.183 0.173 0.156- 46 1.00
62 0.262 0.594 0.107- 47 1.01
63 0.026 0.623 0.737- 48 0.98
64 0.933 0.173 0.101- 57 1.00
65 0.184 0.175 0.655- 50 1.01
66 0.938 0.623 0.518- 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 0.434 0.747 0.656- 79 0.99
74 0.472 0.686 0.627- 11 1.69 42 1.70
75 0.806 0.675 0.720- 42 1.60
76 0.364 0.679 0.385- 11 1.58
77 0.558 0.680 0.874- 42 1.60
78 0.132 0.669 0.547- 11 1.62
79 0.416 0.784 0.676- 73 0.99
80 0.587 0.742 0.521-
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)
0.848428420 0.307155540 0.062999570
0.848613740 0.385297820 0.444948080
0.098426930 0.307040200 0.193205650
0.098489170 0.383349570 0.318054900
0.856358090 0.541079220 0.436842370
0.102605090 0.537324810 0.306758120
0.850099650 0.458944640 0.064341130
0.845220130 0.229288230 0.442201100
0.099179110 0.458433880 0.192617130
0.095097200 0.228537280 0.313980650
0.338230290 0.658167610 0.521544300
0.848894530 0.307683780 0.564537050
0.849342570 0.383906180 0.938983070
0.099052500 0.308279830 0.693855160
0.099361290 0.386454080 0.812061760
0.851137810 0.537842470 0.949263450
0.101528720 0.541704240 0.824632450
0.849995600 0.464047970 0.562887130
0.845138790 0.228442040 0.942606960
0.099066370 0.465098480 0.693199190
0.095269110 0.229420620 0.814688380
0.348263170 0.306984120 0.062972220
0.348744040 0.385420650 0.444673680
0.598238830 0.307119310 0.193229620
0.598877930 0.383540020 0.317874190
0.353517590 0.539967850 0.434047540
0.607072240 0.538128450 0.308268790
0.350604930 0.458029510 0.066885250
0.345151220 0.229259530 0.442058200
0.601909760 0.458887310 0.193280280
0.595164240 0.228577730 0.314022040
0.348644930 0.307799280 0.564017630
0.349049530 0.383593900 0.939263640
0.598514270 0.307935820 0.693498460
0.599059140 0.385870840 0.812191080
0.350503550 0.536676110 0.952364320
0.598497970 0.540081910 0.823938510
0.348841650 0.463616980 0.563539650
0.345073030 0.228394780 0.942724330
0.599362610 0.464169310 0.692433000
0.595037350 0.229260940 0.814689380
0.603720030 0.659991910 0.737848480
0.352341590 0.593407130 0.520045380
0.111013850 0.589731420 0.211880370
0.334125650 0.178013010 0.541173970
0.083802720 0.176882410 0.215982230
0.362824310 0.588859630 0.047565220
0.124337580 0.598549560 0.752145970
0.333948570 0.176876670 0.041085560
0.084161150 0.178535840 0.714570990
0.854684790 0.593552200 0.527300600
0.614365310 0.589981870 0.211829950
0.833981320 0.178076330 0.541410310
0.584101010 0.176943610 0.215949710
0.861758310 0.590030890 0.044723750
0.594059630 0.595139970 0.743200490
0.833980770 0.176920370 0.040993750
0.584097380 0.178309620 0.714743510
0.011217170 0.593432920 0.151465580
0.933221130 0.174663400 0.601524250
0.182793970 0.173243720 0.155875370
0.262099750 0.593930690 0.106505330
0.026206410 0.622522110 0.737095670
0.932975530 0.173333180 0.101143010
0.183511350 0.174899200 0.654614580
0.937781690 0.622678140 0.517613860
0.512965340 0.594079690 0.152630520
0.433324930 0.174436450 0.601243270
0.683049300 0.173384060 0.155766070
0.761579090 0.594224090 0.104837670
0.432943950 0.173322980 0.101226590
0.683409380 0.174796410 0.654693920
0.433781660 0.746771360 0.655556620
0.471518430 0.685822600 0.627496720
0.805712880 0.674593200 0.719723200
0.363523810 0.678880230 0.384983770
0.557571360 0.679861300 0.874219030
0.132442280 0.668584850 0.546729740
0.416248580 0.784431080 0.675660500
0.587197540 0.741927330 0.521016470
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)
0.84842842 0.30715554 0.06299957
0.84861374 0.38529782 0.44494808
0.09842693 0.30704020 0.19320565
0.09848917 0.38334957 0.31805490
0.85635809 0.54107922 0.43684237
0.10260509 0.53732481 0.30675812
0.85009965 0.45894464 0.06434113
0.84522013 0.22928823 0.44220110
0.09917911 0.45843388 0.19261713
0.09509720 0.22853728 0.31398065
0.33823029 0.65816761 0.52154430
0.84889453 0.30768378 0.56453705
0.84934257 0.38390618 0.93898307
0.09905250 0.30827983 0.69385516
0.09936129 0.38645408 0.81206176
0.85113781 0.53784247 0.94926345
0.10152872 0.54170424 0.82463245
0.84999560 0.46404797 0.56288713
0.84513879 0.22844204 0.94260696
0.09906637 0.46509848 0.69319919
0.09526911 0.22942062 0.81468838
0.34826317 0.30698412 0.06297222
0.34874404 0.38542065 0.44467368
0.59823883 0.30711931 0.19322962
0.59887793 0.38354002 0.31787419
0.35351759 0.53996785 0.43404754
0.60707224 0.53812845 0.30826879
0.35060493 0.45802951 0.06688525
0.34515122 0.22925953 0.44205820
0.60190976 0.45888731 0.19328028
0.59516424 0.22857773 0.31402204
0.34864493 0.30779928 0.56401763
0.34904953 0.38359390 0.93926364
0.59851427 0.30793582 0.69349846
0.59905914 0.38587084 0.81219108
0.35050355 0.53667611 0.95236432
0.59849797 0.54008191 0.82393851
0.34884165 0.46361698 0.56353965
0.34507303 0.22839478 0.94272433
0.59936261 0.46416931 0.69243300
0.59503735 0.22926094 0.81468938
0.60372003 0.65999191 0.73784848
0.35234159 0.59340713 0.52004538
0.11101385 0.58973142 0.21188037
0.33412565 0.17801301 0.54117397
0.08380272 0.17688241 0.21598223
0.36282431 0.58885963 0.04756522
0.12433758 0.59854956 0.75214597
0.33394857 0.17687667 0.04108556
0.08416115 0.17853584 0.71457099
0.85468479 0.59355220 0.52730060
0.61436531 0.58998187 0.21182995
0.83398132 0.17807633 0.54141031
0.58410101 0.17694361 0.21594971
0.86175831 0.59003089 0.04472375
0.59405963 0.59513997 0.74320049
0.83398077 0.17692037 0.04099375
0.58409738 0.17830962 0.71474351
0.01121717 0.59343292 0.15146558
0.93322113 0.17466340 0.60152425
0.18279397 0.17324372 0.15587537
0.26209975 0.59393069 0.10650533
0.02620641 0.62252211 0.73709567
0.93297553 0.17333318 0.10114301
0.18351135 0.17489920 0.65461458
0.93778169 0.62267814 0.51761386
0.51296534 0.59407969 0.15263052
0.43332493 0.17443645 0.60124327
0.68304930 0.17338406 0.15576607
0.76157909 0.59422409 0.10483767
0.43294395 0.17332298 0.10122659
0.68340938 0.17479641 0.65469392
0.43378166 0.74677136 0.65555662
0.47151843 0.68582260 0.62749672
0.80571288 0.67459320 0.71972320
0.36352381 0.67888023 0.38498377
0.55757136 0.67986130 0.87421903
0.13244228 0.66858485 0.54672974
0.41624858 0.78443108 0.67566050
0.58719754 0.74192733 0.52101647
position of ions in cartesian coordinates (Angst):
6.50159183 7.77908264 0.68274272
6.50301195 9.75812965 4.82201803
0.75425541 7.77616151 2.09381986
0.75473236 9.70878788 3.44684365
6.56235768 13.70348054 4.73417434
0.78627307 13.60839560 3.32441750
6.51439863 11.62332374 0.69728155
6.47700638 5.80699957 4.79224829
0.76001944 11.61038813 2.08744192
0.72873935 5.78798086 3.40268994
2.59189254 16.66888452 5.65211118
6.50516367 7.79246095 6.11803479
6.50859705 9.72288470 10.17600367
0.75904921 7.80755663 7.51948877
0.76141550 9.78741332 8.80052443
6.52235415 13.62150596 10.28741482
0.77802473 13.71930992 8.93675627
6.51360128 11.75257170 6.10015418
6.47638306 5.78556879 10.21527670
0.75915550 11.77917712 7.51237985
0.73005672 5.81035251 8.82898979
2.66877550 7.77474122 0.68244632
2.67246045 9.76124047 4.81904429
4.58436398 7.77816507 2.09407963
4.58926147 9.71361125 3.44488524
2.70904064 13.67533376 4.70388604
4.65205528 13.62874875 3.34078903
2.68672064 11.60014698 0.72485284
2.64492831 5.80627271 4.79069965
4.61249468 11.62187179 2.09462865
4.56080309 5.78900531 3.40313849
2.67170096 7.79538613 6.11240570
2.67480145 9.71497583 10.17904428
4.58647470 7.79884416 7.51562312
4.59065010 9.77264207 8.80192590
2.68594375 13.59196650 10.32101975
4.58634979 13.67822247 8.92923586
2.67320845 11.74165636 6.10722571
2.64432914 5.78437188 10.21654867
4.59297562 11.75564478 7.50407645
4.55983072 5.80630842 8.82900063
4.62636696 16.71508711 7.99625582
2.70002884 15.02874766 5.63586699
0.85071023 14.93565589 2.29620266
2.56043827 4.50839309 5.86484302
0.64218862 4.47975929 2.34065558
2.78035897 14.91357676 0.51547666
0.95281131 15.15898587 8.15120143
2.55908129 4.47961392 0.44525490
0.64493531 4.52163439 7.74399161
6.54953501 15.03242173 5.71449370
4.70794281 14.94199884 2.29565624
6.39088225 4.50999675 5.86740430
4.47602445 4.48130926 2.34030315
6.60374011 14.94324033 0.48468291
4.55233835 15.07263391 8.05425694
6.39087804 4.48072067 0.44425993
4.47599663 4.51590510 7.74586125
0.08595830 15.02940082 1.64147187
7.15136684 4.42356020 6.51887469
1.40076847 4.38760510 1.68926191
2.00849659 15.04200744 1.15422595
0.20082234 15.76611946 7.98809742
7.14948478 4.38987078 1.09611310
1.40626583 4.42953212 7.09422840
7.18631487 15.77007111 5.60951598
3.93090470 15.04578104 1.65409663
3.32061227 4.41781242 6.51582964
5.23427509 4.39115938 1.68807740
5.83605672 15.04943815 1.13615309
3.31769278 4.38961246 1.09701887
5.23703442 4.42692884 7.09508823
3.32411224 18.91288082 7.10443754
3.61329288 17.36928033 6.80034510
6.17425837 17.08488230 7.79982745
2.78571931 17.19345648 4.17216921
4.27272509 17.21830326 9.47413893
1.01491844 16.93271363 5.92505234
3.18975449 19.86665842 7.32230851
4.49975347 18.79019995 5.64639095
--------------------------------------------------------------------------------------------------------
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 810217. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9202. 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 2351
Maximum index for augmentation-charges 4212 (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) : 0.2090675E+04 (-0.1161011E+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 = 22782.60913117
-Hartree energ DENC = -36962.96401230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.68943392
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00444143
eigenvalues EBANDS = -538.75154011
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2090.67480699 eV
energy without entropy = 2090.67036557 energy(sigma->0) = 2090.67332652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2231135E+04 (-0.2143325E+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 = 22782.60913117
-Hartree energ DENC = -36962.96401230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.68943392
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01740496
eigenvalues EBANDS = -2769.86428588
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.45978517 eV
energy without entropy = -140.44238020 energy(sigma->0) = -140.45398351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.3245758E+03 (-0.3204502E+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 = 22782.60913117
-Hartree energ DENC = -36962.96401230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.68943392
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02955419
eigenvalues EBANDS = -3094.42796611
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -465.03561462 eV
energy without entropy = -465.00606043 energy(sigma->0) = -465.02576323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1263083E+02 (-0.1258078E+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 = 22782.60913117
-Hartree energ DENC = -36962.96401230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.68943392
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03002228
eigenvalues EBANDS = -3107.05832482
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.66644142 eV
energy without entropy = -477.63641915 energy(sigma->0) = -477.65643400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.4679273E+00 (-0.4676792E+00)
number of electron 325.9999947 magnetization
augmentation part 12.2504071 magnetization
Broyden mixing:
rms(total) = 0.43008E+01 rms(broyden)= 0.42976E+01
rms(prec ) = 0.44982E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22782.60913117
-Hartree energ DENC = -36962.96401230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.68943392
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03007124
eigenvalues EBANDS = -3107.52620313
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.13436869 eV
energy without entropy = -478.10429745 energy(sigma->0) = -478.12434494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.2947135E+02 (-0.1478975E+02)
number of electron 325.9999899 magnetization
augmentation part 8.4570848 magnetization
Broyden mixing:
rms(total) = 0.37454E+01 rms(broyden)= 0.37431E+01
rms(prec ) = 0.40315E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6017
0.6017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22782.60913117
-Hartree energ DENC = -37362.86364132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.35598570
PAW double counting = 19930.59859930 -19261.83762398
entropy T*S EENTRO = 0.00985393
eigenvalues EBANDS = -2698.41720190
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.66302291 eV
energy without entropy = -448.67287683 energy(sigma->0) = -448.66630755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.4727129E+01 (-0.2253681E+02)
number of electron 325.9999971 magnetization
augmentation part 9.4311571 magnetization
Broyden mixing:
rms(total) = 0.20495E+01 rms(broyden)= 0.20467E+01
rms(prec ) = 0.21708E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7878
1.1647 0.4109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22782.60913117
-Hartree energ DENC = -37389.60816136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.31450325
PAW double counting = 24085.12060792 -23415.09137725
entropy T*S EENTRO = -0.02290618
eigenvalues EBANDS = -2677.59382407
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -453.39015231 eV
energy without entropy = -453.36724613 energy(sigma->0) = -453.38251691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) : 0.6098190E+01 (-0.9131828E+00)
number of electron 325.9999971 magnetization
augmentation part 9.5045701 magnetization
Broyden mixing:
rms(total) = 0.12851E+01 rms(broyden)= 0.12849E+01
rms(prec ) = 0.13918E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1719
0.4675 0.9642 2.0840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22782.60913117
-Hartree energ DENC = -37434.21591087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.63952022
PAW double counting = 29334.63889603 -28665.17379821
entropy T*S EENTRO = 0.00140158
eigenvalues EBANDS = -2630.67307617
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.29196203 eV
energy without entropy = -447.29336361 energy(sigma->0) = -447.29242923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.2962943E+00 (-0.3726060E+01)
number of electron 325.9999935 magnetization
augmentation part 8.9258471 magnetization
Broyden mixing:
rms(total) = 0.10680E+01 rms(broyden)= 0.10626E+01
rms(prec ) = 0.11311E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9475
2.0611 0.9967 0.4386 0.2937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22782.60913117
-Hartree energ DENC = -37460.82487158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.55330975
PAW double counting = 35135.97610872 -34467.62707009
entropy T*S EENTRO = 0.02310247
eigenvalues EBANDS = -2608.58725237
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.99566773 eV
energy without entropy = -447.01877020 energy(sigma->0) = -447.00336855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.8304001E+00 (-0.3987111E+00)
number of electron 325.9999932 magnetization
augmentation part 8.9220862 magnetization
Broyden mixing:
rms(total) = 0.10163E+01 rms(broyden)= 0.10160E+01
rms(prec ) = 0.10792E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8977
1.9469 0.9774 0.4657 0.5493 0.5493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22782.60913117
-Hartree energ DENC = -37462.69937732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.66874329
PAW double counting = 35321.08377396 -34652.51207927
entropy T*S EENTRO = 0.01464788
eigenvalues EBANDS = -2606.21198159
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.16526765 eV
energy without entropy = -446.17991553 energy(sigma->0) = -446.17015028
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.1304284E+01 (-0.1526829E+00)
number of electron 325.9999940 magnetization
augmentation part 9.0338117 magnetization
Broyden mixing:
rms(total) = 0.61445E+00 rms(broyden)= 0.61413E+00
rms(prec ) = 0.66730E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9439
1.8471 0.9701 0.9701 0.9572 0.4594 0.4594
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22782.60913117
-Hartree energ DENC = -37462.43780805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.18295288
PAW double counting = 34619.47044571 -33950.48709645
entropy T*S EENTRO = 0.01962682
eigenvalues EBANDS = -2605.10011020
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.86098391 eV
energy without entropy = -444.88061074 energy(sigma->0) = -444.86752619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.7216121E-01 (-0.7474738E+00)
number of electron 325.9999967 magnetization
augmentation part 9.4684517 magnetization
Broyden mixing:
rms(total) = 0.80530E+00 rms(broyden)= 0.79912E+00
rms(prec ) = 0.92050E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9181
2.1378 0.8690 0.8690 0.9055 0.9055 0.4636 0.2766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22782.60913117
-Hartree energ DENC = -37465.01517875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.06280901
PAW double counting = 34228.24747906 -33558.96739648
entropy T*S EENTRO = 0.00011469
eigenvalues EBANDS = -2602.75197803
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.93314512 eV
energy without entropy = -444.93325981 energy(sigma->0) = -444.93318335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.3573107E+00 (-0.2858079E+00)
number of electron 325.9999939 magnetization
augmentation part 9.0318376 magnetization
Broyden mixing:
rms(total) = 0.50058E+00 rms(broyden)= 0.49296E+00
rms(prec ) = 0.53393E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8863
2.1694 1.1136 1.1136 0.8190 0.5793 0.5793 0.4518 0.2640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22782.60913117
-Hartree energ DENC = -37467.25754908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.07387108
PAW double counting = 34947.80701394 -34278.53553595
entropy T*S EENTRO = 0.00101300
eigenvalues EBANDS = -2601.15565282
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.57583445 eV
energy without entropy = -444.57684745 energy(sigma->0) = -444.57617211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.1387091E+00 (-0.1568526E+00)
number of electron 325.9999952 magnetization
augmentation part 9.2399846 magnetization
Broyden mixing:
rms(total) = 0.17188E+00 rms(broyden)= 0.16896E+00
rms(prec ) = 0.19634E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9856
2.1575 2.1575 0.9965 0.8069 0.8069 0.6784 0.5851 0.4306 0.2512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22782.60913117
-Hartree energ DENC = -37467.86515655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.03216555
PAW double counting = 34775.83114753 -34106.39744503
entropy T*S EENTRO = -0.04856933
eigenvalues EBANDS = -2600.48027288
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.43712533 eV
energy without entropy = -444.38855600 energy(sigma->0) = -444.42093556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.1106811E+00 (-0.4305815E-01)
number of electron 325.9999959 magnetization
augmentation part 9.3748550 magnetization
Broyden mixing:
rms(total) = 0.52854E+00 rms(broyden)= 0.52744E+00
rms(prec ) = 0.59258E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9897
2.2768 2.2768 0.9664 0.9664 1.0256 0.5842 0.5842 0.5158 0.4432 0.2573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22782.60913117
-Hartree energ DENC = -37465.17820422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.14037678
PAW double counting = 34633.91475418 -33964.36901162
entropy T*S EENTRO = -0.04102574
eigenvalues EBANDS = -2603.50570121
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.54780644 eV
energy without entropy = -444.50678071 energy(sigma->0) = -444.53413120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.1498376E+00 (-0.5985527E-01)
number of electron 325.9999948 magnetization
augmentation part 9.1989319 magnetization
Broyden mixing:
rms(total) = 0.15205E+00 rms(broyden)= 0.14944E+00
rms(prec ) = 0.15813E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9076
2.2690 2.2690 0.9687 0.9687 1.0149 0.5776 0.5776 0.4859 0.4528 0.2574
0.1422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22782.60913117
-Hartree energ DENC = -37463.31003739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28934200
PAW double counting = 34702.81408206 -34033.28797182
entropy T*S EENTRO = -0.04186560
eigenvalues EBANDS = -2605.35252343
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39796881 eV
energy without entropy = -444.35610321 energy(sigma->0) = -444.38401361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.2711997E-01 (-0.2634293E-02)
number of electron 325.9999949 magnetization
augmentation part 9.1924115 magnetization
Broyden mixing:
rms(total) = 0.71831E-01 rms(broyden)= 0.70179E-01
rms(prec ) = 0.74655E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9516
2.3088 1.9319 1.9319 0.8767 0.8767 0.9349 0.6737 0.4922 0.4922 0.4376
0.2632 0.1996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22782.60913117
-Hartree energ DENC = -37463.26261578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26661647
PAW double counting = 34724.73403931 -34055.21097316
entropy T*S EENTRO = -0.01667704
eigenvalues EBANDS = -2605.42648394
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42508877 eV
energy without entropy = -444.40841173 energy(sigma->0) = -444.41952976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2328
total energy-change (2. order) :-0.4409093E-01 (-0.2459616E-01)
number of electron 325.9999944 magnetization
augmentation part 9.1131294 magnetization
Broyden mixing:
rms(total) = 0.20365E+00 rms(broyden)= 0.20258E+00
rms(prec ) = 0.22601E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9688
2.3644 2.3644 1.5937 0.9318 0.9318 0.9343 0.9343 0.5826 0.5826 0.4956
0.4203 0.2611 0.1981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22782.60913117
-Hartree energ DENC = -37461.53266106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37625073
PAW double counting = 34846.99396478 -34177.51259741
entropy T*S EENTRO = -0.00160750
eigenvalues EBANDS = -2607.28353463
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.46917970 eV
energy without entropy = -444.46757221 energy(sigma->0) = -444.46864387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.3839133E-01 (-0.1102079E-01)
number of electron 325.9999945 magnetization
augmentation part 9.1475359 magnetization
Broyden mixing:
rms(total) = 0.78695E-01 rms(broyden)= 0.76887E-01
rms(prec ) = 0.85208E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9524
2.4079 2.4079 1.6086 0.9803 0.9803 0.9143 0.9143 0.6714 0.5971 0.5971
0.4467 0.3174 0.2720 0.2184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22782.60913117
-Hartree energ DENC = -37460.74645909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34001534
PAW double counting = 34779.50619318 -34109.99193231
entropy T*S EENTRO = -0.03118991
eigenvalues EBANDS = -2607.99842096
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.43078838 eV
energy without entropy = -444.39959846 energy(sigma->0) = -444.42039174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.5398561E-02 (-0.1945251E-02)
number of electron 325.9999947 magnetization
augmentation part 9.1791550 magnetization
Broyden mixing:
rms(total) = 0.38902E-01 rms(broyden)= 0.38612E-01
rms(prec ) = 0.41037E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9930
2.5064 2.3480 2.3480 1.0018 1.0018 0.7659 0.7659 0.8479 0.8479 0.5687
0.5687 0.4614 0.3860 0.2647 0.2116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22782.60913117
-Hartree energ DENC = -37460.62734097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31265373
PAW double counting = 34759.61975971 -34090.08828328
entropy T*S EENTRO = -0.02766024
eigenvalues EBANDS = -2608.11632127
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.43618694 eV
energy without entropy = -444.40852670 energy(sigma->0) = -444.42696686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.4211921E-02 (-0.6511123E-03)
number of electron 325.9999947 magnetization
augmentation part 9.1660504 magnetization
Broyden mixing:
rms(total) = 0.47314E-01 rms(broyden)= 0.46902E-01
rms(prec ) = 0.53132E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0094
2.6724 2.4261 2.4261 1.0928 1.0928 0.8387 0.8387 0.8272 0.8272 0.5907
0.5907 0.6096 0.4588 0.3819 0.2650 0.2120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22782.60913117
-Hartree energ DENC = -37460.55812854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35534785
PAW double counting = 34797.96146945 -34128.44518942
entropy T*S EENTRO = -0.01291177
eigenvalues EBANDS = -2608.23199180
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.44039886 eV
energy without entropy = -444.42748709 energy(sigma->0) = -444.43609493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.1452437E-02 (-0.1294580E-03)
number of electron 325.9999947 magnetization
augmentation part 9.1688193 magnetization
Broyden mixing:
rms(total) = 0.38960E-01 rms(broyden)= 0.38947E-01
rms(prec ) = 0.43367E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0452
2.8130 2.4418 2.4418 1.1629 1.1629 0.9991 0.9991 1.0569 0.7315 0.7315
0.6986 0.6054 0.6054 0.4591 0.3820 0.2650 0.2119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22782.60913117
-Hartree energ DENC = -37460.45645267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37127281
PAW double counting = 34803.91721192 -34134.40583265
entropy T*S EENTRO = -0.01418895
eigenvalues EBANDS = -2608.34486713
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.44185129 eV
energy without entropy = -444.42766235 energy(sigma->0) = -444.43712165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.1510578E-02 (-0.3157139E-03)
number of electron 325.9999948 magnetization
augmentation part 9.1840218 magnetization
Broyden mixing:
rms(total) = 0.98467E-02 rms(broyden)= 0.93520E-02
rms(prec ) = 0.10951E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0942
2.8474 2.8474 2.3989 2.0055 1.0119 1.0119 0.9246 0.9246 0.8997 0.7887
0.7887 0.7114 0.6081 0.6081 0.4594 0.3824 0.2650 0.2119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22782.60913117
-Hartree energ DENC = -37460.20018930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.36690481
PAW double counting = 34791.29841621 -34121.78013099
entropy T*S EENTRO = -0.02010254
eigenvalues EBANDS = -2608.59926545
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.44336187 eV
energy without entropy = -444.42325933 energy(sigma->0) = -444.43666103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.2536182E-02 (-0.1176068E-03)
number of electron 325.9999948 magnetization
augmentation part 9.1912981 magnetization
Broyden mixing:
rms(total) = 0.19822E-01 rms(broyden)= 0.19756E-01
rms(prec ) = 0.23261E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1365
3.7590 2.6323 2.2053 2.2053 0.9972 0.9972 1.1038 1.1038 0.7608 0.7608
0.8919 0.8919 0.7505 0.6076 0.6076 0.4592 0.3822 0.2650 0.2119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22782.60913117
-Hartree energ DENC = -37459.85048935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35944122
PAW double counting = 34785.35673670 -34115.83449857
entropy T*S EENTRO = -0.02155277
eigenvalues EBANDS = -2608.94654066
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.44589805 eV
energy without entropy = -444.42434529 energy(sigma->0) = -444.43871380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.4695083E-03 (-0.3302208E-04)
number of electron 325.9999948 magnetization
augmentation part 9.1896687 magnetization
Broyden mixing:
rms(total) = 0.16314E-01 rms(broyden)= 0.16284E-01
rms(prec ) = 0.18719E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1641
4.1823 2.6317 2.1591 2.1591 1.9073 0.9929 0.9929 0.9394 0.9394 0.7676
0.7676 0.8078 0.8078 0.6924 0.6081 0.6081 0.4592 0.3822 0.2650 0.2119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22782.60913117
-Hartree energ DENC = -37459.38582674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35543608
PAW double counting = 34783.26937277 -34113.74620433
entropy T*S EENTRO = -0.02310747
eigenvalues EBANDS = -2609.40704326
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.44636756 eV
energy without entropy = -444.42326009 energy(sigma->0) = -444.43866507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.2337480E-03 (-0.2027563E-04)
number of electron 325.9999948 magnetization
augmentation part 9.1860503 magnetization
Broyden mixing:
rms(total) = 0.75814E-02 rms(broyden)= 0.75538E-02
rms(prec ) = 0.86830E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1719
4.2776 2.4262 2.4262 1.9826 1.5905 1.5905 0.9938 0.9938 0.9007 0.9007
0.7678 0.7678 0.8747 0.8747 0.7100 0.6072 0.6072 0.4592 0.3822 0.2650
0.2119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22782.60913117
-Hartree energ DENC = -37459.21147450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35945022
PAW double counting = 34789.32466593 -34119.80523249
entropy T*S EENTRO = -0.02173047
eigenvalues EBANDS = -2609.58328538
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.44660131 eV
energy without entropy = -444.42487084 energy(sigma->0) = -444.43935782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.2697378E-03 (-0.4161181E-05)
number of electron 325.9999948 magnetization
augmentation part 9.1854140 magnetization
Broyden mixing:
rms(total) = 0.79588E-02 rms(broyden)= 0.79574E-02
rms(prec ) = 0.90909E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2314
5.0917 2.5823 2.5823 2.0135 2.0135 1.4839 0.9993 0.9993 1.0223 1.0223
0.7681 0.7681 0.8589 0.8134 0.8134 0.7241 0.6076 0.6076 0.4592 0.3822
0.2650 0.2119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22782.60913117
-Hartree energ DENC = -37459.14856140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.36219795
PAW double counting = 34791.91512286 -34122.39754268
entropy T*S EENTRO = -0.02211187
eigenvalues EBANDS = -2609.64698129
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.44687105 eV
energy without entropy = -444.42475918 energy(sigma->0) = -444.43950043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1512
total energy-change (2. order) :-0.2281399E-03 (-0.1109987E-04)
number of electron 325.9999948 magnetization
augmentation part 9.1823600 magnetization
Broyden mixing:
rms(total) = 0.12768E-02 rms(broyden)= 0.11527E-02
rms(prec ) = 0.12952E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2850
6.1310 2.7699 2.1358 2.1358 2.0042 2.0042 0.9978 0.9978 1.0875 1.0875
0.7699 0.7699 0.9133 0.9133 0.6074 0.6074 0.7737 0.7737 0.7572 0.4592
0.3822 0.2650 0.2119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22782.60913117
-Hartree energ DENC = -37458.91886201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.36277108
PAW double counting = 34795.35240431 -34125.83617384
entropy T*S EENTRO = -0.02128735
eigenvalues EBANDS = -2609.87695676
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.44709919 eV
energy without entropy = -444.42581184 energy(sigma->0) = -444.44000341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1424
total energy-change (2. order) :-0.1134116E-03 (-0.2298676E-05)
number of electron 325.9999948 magnetization
augmentation part 9.1815717 magnetization
Broyden mixing:
rms(total) = 0.11552E-02 rms(broyden)= 0.11314E-02
rms(prec ) = 0.12452E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3030
6.2942 2.8576 2.2605 2.2605 2.0483 2.0483 0.9977 0.9977 1.0888 1.0888
0.9764 0.9764 0.7714 0.7714 0.8621 0.8621 0.8463 0.7300 0.6077 0.6077
0.4592 0.3822 0.2650 0.2119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22782.60913117
-Hartree energ DENC = -37458.81524621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.36141760
PAW double counting = 34794.48757508 -34124.97132408
entropy T*S EENTRO = -0.02110553
eigenvalues EBANDS = -2609.97953482
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.44721260 eV
energy without entropy = -444.42610707 energy(sigma->0) = -444.44017742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) :-0.3989935E-04 (-0.3906500E-06)
number of electron 325.9999948 magnetization
augmentation part 9.1817548 magnetization
Broyden mixing:
rms(total) = 0.10078E-02 rms(broyden)= 0.10041E-02
rms(prec ) = 0.10893E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3428
7.0021 3.0970 2.2355 2.2355 2.1764 2.1764 1.1625 1.1625 0.9965 0.9965
0.9961 0.9961 0.7712 0.7712 0.9370 0.9370 0.6075 0.6075 0.8207 0.8207
0.7464 0.4592 0.3822 0.2650 0.2119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22782.60913117
-Hartree energ DENC = -37458.76734334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.36035980
PAW double counting = 34792.96997633 -34123.45330982
entropy T*S EENTRO = -0.02101624
eigenvalues EBANDS = -2610.02692461
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.44725250 eV
energy without entropy = -444.42623625 energy(sigma->0) = -444.44024708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) :-0.2555784E-04 (-0.3705881E-06)
number of electron 325.9999948 magnetization
augmentation part 9.1820498 magnetization
Broyden mixing:
rms(total) = 0.61873E-03 rms(broyden)= 0.60943E-03
rms(prec ) = 0.65776E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3516
7.1775 2.9831 2.4363 2.4363 1.9586 1.9586 1.4162 1.4162 0.9934 0.9934
1.1399 1.1399 0.9594 0.9594 0.7692 0.7692 0.8127 0.8127 0.6076 0.6076
0.7385 0.7385 0.4592 0.3822 0.2650 0.2119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22782.60913117
-Hartree energ DENC = -37458.72146445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35980690
PAW double counting = 34792.29404114 -34122.77720911
entropy T*S EENTRO = -0.02129989
eigenvalues EBANDS = -2610.07215803
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.44727806 eV
energy without entropy = -444.42597817 energy(sigma->0) = -444.44017810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.9992069E-05 (-0.2288945E-06)
number of electron 325.9999948 magnetization
augmentation part 9.1820498 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22782.60913117
-Hartree energ DENC = -37458.69912293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.36007466
PAW double counting = 34792.49495481 -34122.97841583
entropy T*S EENTRO = -0.02108604
eigenvalues EBANDS = -2610.09469809
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.44728805 eV
energy without entropy = -444.42620201 energy(sigma->0) = -444.44025937
--------------------------------------------------------------------------------------------------------
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 -89.8609 2 -89.8908 3 -89.8570 4 -89.8692 5 -90.0040
6 -90.0096 7 -89.7406 8 -90.1954 9 -89.7349 10 -90.1877
11 -90.6272 12 -89.8294 13 -89.8709 14 -89.8391 15 -89.9083
16 -89.9994 17 -89.9707 18 -89.8416 19 -90.1895 20 -89.8461
21 -90.1962 22 -89.8535 23 -89.9061 24 -89.8574 25 -89.8642
26 -90.1113 27 -90.0000 28 -89.7083 29 -90.1979 30 -89.7275
31 -90.1874 32 -89.8385 33 -89.8690 34 -89.8374 35 -89.9109
36 -89.9377 37 -90.1154 38 -89.8572 39 -90.1825 40 -89.8770
41 -90.1955 42 -90.6490 43 -76.6823 44 -76.8132 45 -76.9691
46 -76.9740 47 -76.7366 48 -76.5278 49 -76.9702 50 -76.9716
51 -76.5304 52 -76.7561 53 -76.9649 54 -76.9716 55 -76.8013
56 -76.7043 57 -76.9760 58 -76.9654 59 -39.9999 60 -40.2761
61 -40.3068 62 -39.9448 63 -40.3589 64 -40.3057 65 -40.2785
66 -40.3367 67 -39.9001 68 -40.2821 69 -40.3038 70 -39.9476
71 -40.3037 72 -40.2723 73 -37.4697 74 -69.0678 75 -80.8862
76 -80.5610 77 -80.5537 78 -80.9758 79 -77.3821 80 -78.3487
E-fermi : -0.8864 XC(G=0): -5.5376 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2709 2.00000
2 -25.1935 2.00000
3 -24.6370 2.00000
4 -24.5822 2.00000
5 -21.7889 2.00000
6 -21.7095 2.00000
7 -21.6662 2.00000
8 -21.5924 2.00000
9 -21.1790 2.00000
10 -21.1789 2.00000
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17 -20.7713 2.00000
18 -20.7525 2.00000
19 -20.7402 2.00000
20 -20.6792 2.00000
21 -20.6726 2.00000
22 -20.4363 2.00000
23 -15.8267 2.00000
24 -12.3706 2.00000
25 -11.6874 2.00000
26 -11.3714 2.00000
27 -11.2987 2.00000
28 -10.9481 2.00000
29 -10.9373 2.00000
30 -10.7442 2.00000
31 -10.6372 2.00000
32 -10.4485 2.00000
33 -10.4156 2.00000
34 -10.3173 2.00000
35 -10.3049 2.00000
36 -10.2184 2.00000
37 -10.1885 2.00000
38 -10.0799 2.00000
39 -10.0616 2.00000
40 -10.0399 2.00000
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44 -9.6270 2.00000
45 -9.4916 2.00000
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48 -9.1607 2.00000
49 -9.0819 2.00000
50 -8.8886 2.00000
51 -8.8513 2.00000
52 -8.7230 2.00000
53 -8.6749 2.00000
54 -8.4792 2.00000
55 -8.3555 2.00000
56 -8.1492 2.00000
57 -8.0982 2.00000
58 -7.9918 2.00000
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60 -7.8052 2.00000
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62 -7.6369 2.00000
63 -7.5927 2.00000
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65 -7.1608 2.00000
66 -7.1076 2.00000
67 -7.0463 2.00000
68 -7.0203 2.00000
69 -6.9696 2.00000
70 -6.9280 2.00000
71 -6.9001 2.00000
72 -6.8698 2.00000
73 -6.8204 2.00000
74 -6.7659 2.00000
75 -6.6786 2.00000
76 -6.5580 2.00000
77 -6.4159 2.00000
78 -6.3254 2.00000
79 -6.2752 2.00000
80 -6.2156 2.00000
81 -5.9884 2.00000
82 -5.8837 2.00000
83 -5.8177 2.00000
84 -5.8035 2.00000
85 -5.7270 2.00000
86 -5.7098 2.00000
87 -5.6905 2.00000
88 -5.6515 2.00000
89 -5.5699 2.00000
90 -5.5638 2.00000
91 -5.3976 2.00000
92 -5.3762 2.00000
93 -5.2445 2.00000
94 -5.1863 2.00000
95 -5.1115 2.00000
96 -5.0242 2.00000
97 -4.9939 2.00000
98 -4.9935 2.00000
99 -4.9787 2.00000
100 -4.9176 2.00000
101 -4.8428 2.00000
102 -4.7940 2.00000
103 -4.7510 2.00000
104 -4.7125 2.00000
105 -4.6943 2.00000
106 -4.6515 2.00000
107 -4.6344 2.00000
108 -4.5920 2.00000
109 -4.5568 2.00000
110 -4.5438 2.00000
111 -4.5022 2.00000
112 -4.4534 2.00000
113 -4.4301 2.00000
114 -4.4142 2.00000
115 -4.3791 2.00000
116 -4.2665 2.00000
117 -4.2140 2.00000
118 -4.1497 2.00000
119 -4.1308 2.00000
120 -4.1068 2.00000
121 -4.0814 2.00000
122 -4.0046 2.00000
123 -3.9758 2.00000
124 -3.7713 2.00000
125 -3.7379 2.00000
126 -3.7333 2.00000
127 -3.7158 2.00000
128 -3.6170 2.00000
129 -3.5474 2.00000
130 -3.5102 2.00000
131 -3.5013 2.00000
132 -3.4579 2.00000
133 -3.4517 2.00000
134 -3.2052 2.00000
135 -3.1649 2.00000
136 -2.6653 2.00000
137 -2.6365 2.00000
138 -2.5935 2.00000
139 -2.5243 2.00000
140 -2.4690 2.00000
141 -2.3427 2.00000
142 -2.3386 2.00000
143 -2.3285 2.00000
144 -2.3102 2.00000
145 -2.2939 2.00000
146 -2.2532 2.00000
147 -2.2515 2.00000
148 -2.2290 2.00000
149 -2.1818 2.00000
150 -2.1573 2.00000
151 -2.1320 2.00000
152 -2.0473 2.00000
153 -1.9767 2.00000
154 -1.9564 2.00000
155 -1.8198 2.00000
156 -1.7679 2.00000
157 -1.6536 2.00000
158 -1.5845 2.00001
159 -1.4493 2.00051
160 -1.2076 2.04555
161 -1.0577 2.00625
162 -0.9798 1.70309
163 -0.8351 0.58162
164 -0.6644 -0.06617
165 0.2981 -0.00000
166 0.6202 -0.00000
167 0.6273 -0.00000
168 0.6897 -0.00000
169 0.6920 -0.00000
170 0.6966 -0.00000
171 0.8750 -0.00000
172 0.9014 -0.00000
173 0.9429 -0.00000
174 0.9820 -0.00000
175 1.0392 -0.00000
176 1.1928 -0.00000
177 1.2089 -0.00000
178 1.3604 -0.00000
179 1.5487 -0.00000
180 1.5716 -0.00000
181 1.6923 -0.00000
182 1.6939 -0.00000
183 2.0556 -0.00000
184 2.0680 -0.00000
185 2.1289 -0.00000
186 2.2074 -0.00000
187 2.2271 -0.00000
188 2.2640 -0.00000
189 2.3940 -0.00000
190 2.4284 -0.00000
191 2.4478 -0.00000
192 2.4745 -0.00000
193 2.4978 -0.00000
194 2.5313 -0.00000
195 2.5397 -0.00000
196 2.7961 -0.00000
197 2.8007 -0.00000
198 2.8642 -0.00000
199 2.9716 -0.00000
200 3.1339 -0.00000
201 3.1534 -0.00000
202 3.1635 -0.00000
203 3.1835 -0.00000
204 3.1891 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2687 2.00000
2 -25.1945 2.00000
3 -24.6364 2.00000
4 -24.5818 2.00000
5 -21.7883 2.00000
6 -21.5530 2.00000
7 -21.5503 2.00000
8 -21.5199 2.00000
9 -21.5172 2.00000
10 -21.4392 2.00000
11 -21.3964 2.00000
12 -21.0481 2.00000
13 -20.8605 2.00000
14 -20.8587 2.00000
15 -20.8477 2.00000
16 -20.8206 2.00000
17 -20.8181 2.00000
18 -20.8020 2.00000
19 -20.7393 2.00000
20 -20.6745 2.00000
21 -20.6184 2.00000
22 -20.5716 2.00000
23 -15.8260 2.00000
24 -11.8420 2.00000
25 -11.8369 2.00000
26 -11.2120 2.00000
27 -11.2006 2.00000
28 -10.9931 2.00000
29 -10.9460 2.00000
30 -10.8387 2.00000
31 -10.8303 2.00000
32 -10.7562 2.00000
33 -10.6307 2.00000
34 -10.5521 2.00000
35 -10.5186 2.00000
36 -10.3666 2.00000
37 -10.3080 2.00000
38 -10.2993 2.00000
39 -10.2484 2.00000
40 -9.7783 2.00000
41 -9.7257 2.00000
42 -9.6864 2.00000
43 -9.5903 2.00000
44 -9.5590 2.00000
45 -9.4548 2.00000
46 -9.3961 2.00000
47 -9.3928 2.00000
48 -9.3512 2.00000
49 -9.3094 2.00000
50 -8.7273 2.00000
51 -8.6820 2.00000
52 -8.6585 2.00000
53 -8.4682 2.00000
54 -8.4653 2.00000
55 -8.3686 2.00000
56 -8.2835 2.00000
57 -8.0670 2.00000
58 -7.9908 2.00000
59 -7.8071 2.00000
60 -7.5521 2.00000
61 -7.5362 2.00000
62 -7.5015 2.00000
63 -7.4499 2.00000
64 -7.3659 2.00000
65 -7.2790 2.00000
66 -7.1911 2.00000
67 -6.9709 2.00000
68 -6.9336 2.00000
69 -6.8684 2.00000
70 -6.8293 2.00000
71 -6.6801 2.00000
72 -6.6408 2.00000
73 -6.5191 2.00000
74 -6.3801 2.00000
75 -6.2507 2.00000
76 -6.0646 2.00000
77 -6.0462 2.00000
78 -5.9944 2.00000
79 -5.9566 2.00000
80 -5.8955 2.00000
81 -5.8823 2.00000
82 -5.8399 2.00000
83 -5.7930 2.00000
84 -5.7266 2.00000
85 -5.6672 2.00000
86 -5.6415 2.00000
87 -5.5446 2.00000
88 -5.4602 2.00000
89 -5.4383 2.00000
90 -5.4173 2.00000
91 -5.3742 2.00000
92 -5.3549 2.00000
93 -5.3099 2.00000
94 -5.2739 2.00000
95 -5.2036 2.00000
96 -5.1659 2.00000
97 -5.0486 2.00000
98 -5.0219 2.00000
99 -4.9959 2.00000
100 -4.9804 2.00000
101 -4.9515 2.00000
102 -4.9124 2.00000
103 -4.8976 2.00000
104 -4.8703 2.00000
105 -4.8553 2.00000
106 -4.7191 2.00000
107 -4.6976 2.00000
108 -4.6700 2.00000
109 -4.5877 2.00000
110 -4.5691 2.00000
111 -4.5160 2.00000
112 -4.4920 2.00000
113 -4.4756 2.00000
114 -4.3639 2.00000
115 -4.3385 2.00000
116 -4.3159 2.00000
117 -4.2895 2.00000
118 -4.2303 2.00000
119 -4.2036 2.00000
120 -4.0913 2.00000
121 -4.0620 2.00000
122 -4.0083 2.00000
123 -3.9854 2.00000
124 -3.9512 2.00000
125 -3.9113 2.00000
126 -3.8561 2.00000
127 -3.8396 2.00000
128 -3.8089 2.00000
129 -3.6940 2.00000
130 -3.6541 2.00000
131 -3.4724 2.00000
132 -3.4203 2.00000
133 -3.3665 2.00000
134 -3.3479 2.00000
135 -3.2649 2.00000
136 -3.2620 2.00000
137 -3.1108 2.00000
138 -3.0954 2.00000
139 -3.0869 2.00000
140 -3.0386 2.00000
141 -2.9107 2.00000
142 -2.8856 2.00000
143 -2.7023 2.00000
144 -2.6414 2.00000
145 -2.5268 2.00000
146 -2.3450 2.00000
147 -2.3371 2.00000
148 -2.3041 2.00000
149 -2.2331 2.00000
150 -2.2162 2.00000
151 -2.1835 2.00000
152 -2.1612 2.00000
153 -2.1436 2.00000
154 -2.0478 2.00000
155 -2.0383 2.00000
156 -1.9389 2.00000
157 -1.9275 2.00000
158 -1.8643 2.00000
159 -1.8536 2.00000
160 -1.7182 2.00000
161 -1.7041 2.00000
162 -1.5826 2.00001
163 -1.0551 2.00081
164 -0.8410 0.62671
165 0.3625 -0.00000
166 0.3806 -0.00000
167 0.8369 -0.00000
168 0.8392 -0.00000
169 1.5390 -0.00000
170 1.5555 -0.00000
171 1.6013 -0.00000
172 1.6103 -0.00000
173 1.6238 -0.00000
174 1.6438 -0.00000
175 1.7718 -0.00000
176 1.7814 -0.00000
177 1.9732 -0.00000
178 1.9891 -0.00000
179 2.1868 -0.00000
180 2.1921 -0.00000
181 2.2385 -0.00000
182 2.2480 -0.00000
183 2.3548 -0.00000
184 2.3617 -0.00000
185 2.3691 -0.00000
186 2.3793 -0.00000
187 2.3972 -0.00000
188 2.4119 -0.00000
189 2.5879 -0.00000
190 2.6008 -0.00000
191 2.6201 -0.00000
192 2.6324 -0.00000
193 2.7893 -0.00000
194 2.8208 -0.00000
195 3.3208 -0.00000
196 3.3267 -0.00000
197 3.4079 -0.00000
198 3.4103 -0.00000
199 3.4847 -0.00000
200 3.4914 -0.00000
201 3.5125 -0.00000
202 3.5159 -0.00000
203 3.6088 -0.00000
204 3.6555 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2703 2.00000
2 -25.1930 2.00000
3 -24.6367 2.00000
4 -24.5819 2.00000
5 -21.7885 2.00000
6 -21.6927 2.00000
7 -21.6839 2.00000
8 -21.5921 2.00000
9 -21.1787 2.00000
10 -21.1783 2.00000
11 -21.1763 2.00000
12 -21.1729 2.00000
13 -21.0483 2.00000
14 -21.0113 2.00000
15 -20.9940 2.00000
16 -20.8658 2.00000
17 -20.7699 2.00000
18 -20.7519 2.00000
19 -20.7181 2.00000
20 -20.6995 2.00000
21 -20.6672 2.00000
22 -20.4386 2.00000
23 -15.8266 2.00000
24 -12.1213 2.00000
25 -12.0911 2.00000
26 -11.4790 2.00000
27 -11.4339 2.00000
28 -10.8472 2.00000
29 -10.7742 2.00000
30 -10.4904 2.00000
31 -10.3774 2.00000
32 -10.3424 2.00000
33 -10.3378 2.00000
34 -10.2766 2.00000
35 -10.1883 2.00000
36 -10.1691 2.00000
37 -10.1549 2.00000
38 -10.1359 2.00000
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40 -10.0698 2.00000
41 -10.0521 2.00000
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50 -8.8630 2.00000
51 -8.8023 2.00000
52 -8.7868 2.00000
53 -8.7477 2.00000
54 -8.3870 2.00000
55 -8.2741 2.00000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 28794.89120-34247.94453 28235.59684 78.04127 -31.64009 -61.39424
Hartree 33197.63886-27948.88492 32210.17484 48.10698 -18.88990 -46.11603
E(xc) -1327.81849 -1329.22129 -1327.29097 0.00983 0.12157 -0.20651
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Kinetic 4563.73904 4532.54315 4516.13675 0.65331 11.94835 1.38592
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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Total -3.9999441 -20.3866469 -19.2052045 -1.5790094 1.7781978 -1.4101409
in kB -3.0469862 -15.5296750 -14.6297027 -1.2028217 1.3545550 -1.0741850
external PRESSURE = -11.0687880 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
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length of vectors
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0.262E+02 0.624E+03 -.500E+02 -.501E+02 -.645E+03 0.565E+02 0.239E+02 0.209E+02 -.648E+01 0.445E-04 -.548E-02 -.596E-03
-.317E+01 -.431E+03 0.128E+02 0.260E+02 0.451E+03 -.192E+02 -.229E+02 -.207E+02 0.639E+01 0.298E-03 0.991E-02 -.595E-03
-.267E+02 -.352E+03 -.789E+02 0.602E+02 0.358E+03 0.699E+02 -.337E+02 -.565E+01 0.892E+01 0.168E-02 0.121E-01 -.312E-02
0.263E+02 0.624E+03 0.504E+02 -.501E+02 -.645E+03 -.568E+02 0.239E+02 0.209E+02 0.639E+01 0.467E-04 -.555E-02 0.547E-03
0.259E+02 0.619E+03 -.504E+02 -.496E+02 -.640E+03 0.564E+02 0.237E+02 0.206E+02 -.599E+01 0.616E-04 -.451E-02 0.133E-03
0.369E+02 -.304E+03 0.435E+02 -.624E+02 0.302E+03 -.196E+02 0.254E+02 0.157E+01 -.238E+02 -.135E-02 0.134E-01 0.303E-02
-.480E+02 -.440E+03 -.197E+02 0.700E+02 0.461E+03 0.257E+02 -.220E+02 -.214E+02 -.602E+01 -.343E-03 0.113E-01 -.142E-04
0.259E+02 0.621E+03 0.502E+02 -.496E+02 -.642E+03 -.564E+02 0.237E+02 0.209E+02 0.622E+01 0.161E-04 -.447E-02 -.920E-04
0.262E+02 0.624E+03 -.500E+02 -.500E+02 -.644E+03 0.565E+02 0.238E+02 0.210E+02 -.647E+01 0.185E-04 -.551E-02 -.593E-03
-.445E+02 -.452E+03 0.723E+01 0.667E+02 0.473E+03 -.136E+02 -.223E+02 -.212E+02 0.636E+01 -.270E-03 0.953E-02 -.325E-03
0.312E+01 -.201E+03 -.169E+02 -.487E+01 0.196E+03 0.466E+00 0.169E+01 0.464E+01 0.163E+02 -.245E-02 0.155E-01 -.464E-02
0.261E+02 0.624E+03 0.506E+02 -.500E+02 -.644E+03 -.570E+02 0.239E+02 0.209E+02 0.639E+01 0.202E-04 -.552E-02 0.553E-03
0.260E+02 0.620E+03 -.505E+02 -.497E+02 -.641E+03 0.565E+02 0.237E+02 0.207E+02 -.602E+01 0.267E-04 -.454E-02 0.127E-03
0.399E+02 -.849E+02 0.313E+02 -.450E+02 0.859E+02 -.358E+02 0.508E+01 -.877E+00 0.448E+01 -.281E-05 0.156E-02 -.479E-04
-.412E+02 0.109E+03 -.308E+02 0.465E+02 -.110E+03 0.355E+02 -.528E+01 0.838E+00 -.467E+01 -.136E-04 -.696E-03 -.134E-04
-.417E+02 0.110E+03 0.311E+02 0.470E+02 -.111E+03 -.358E+02 -.530E+01 0.884E+00 0.470E+01 -.554E-05 -.876E-03 -.278E-04
0.422E+02 -.861E+02 -.279E+02 -.473E+02 0.872E+02 0.323E+02 0.515E+01 -.112E+01 -.439E+01 0.888E-04 0.157E-02 -.715E-04
0.482E+02 -.115E+03 -.916E+01 -.542E+02 0.120E+03 0.773E+01 0.605E+01 -.523E+01 0.145E+01 0.194E-03 0.186E-02 -.451E-03
-.416E+02 0.110E+03 -.310E+02 0.469E+02 -.111E+03 0.357E+02 -.530E+01 0.874E+00 -.470E+01 -.665E-05 -.876E-03 0.202E-04
-.412E+02 0.109E+03 0.305E+02 0.465E+02 -.110E+03 -.351E+02 -.528E+01 0.877E+00 0.465E+01 -.588E-05 -.702E-03 0.232E-04
-.322E+02 -.122E+03 0.278E+02 0.373E+02 0.128E+03 -.285E+02 -.513E+01 -.623E+01 0.660E+00 -.227E-03 0.218E-02 0.412E-03
0.374E+02 -.825E+02 0.297E+02 -.424E+02 0.834E+02 -.340E+02 0.511E+01 -.947E+00 0.434E+01 0.842E-05 0.168E-02 -.192E-04
-.413E+02 0.110E+03 -.308E+02 0.466E+02 -.110E+03 0.355E+02 -.528E+01 0.869E+00 -.467E+01 -.477E-05 -.703E-03 -.975E-05
-.416E+02 0.110E+03 0.311E+02 0.469E+02 -.111E+03 -.358E+02 -.530E+01 0.870E+00 0.470E+01 -.105E-04 -.877E-03 -.281E-04
0.351E+02 -.850E+02 -.326E+02 -.402E+02 0.859E+02 0.370E+02 0.506E+01 -.959E+00 -.441E+01 -.587E-04 0.158E-02 -.353E-04
-.416E+02 0.110E+03 -.311E+02 0.470E+02 -.111E+03 0.358E+02 -.530E+01 0.869E+00 -.470E+01 -.757E-05 -.881E-03 0.182E-04
-.412E+02 0.109E+03 0.305E+02 0.465E+02 -.110E+03 -.351E+02 -.527E+01 0.855E+00 0.466E+01 -.153E-04 -.701E-03 0.194E-04
0.106E+02 -.543E+02 -.696E+01 -.989E+01 0.492E+02 0.564E+01 -.924E+00 0.639E+01 0.154E+01 0.150E-02 0.934E-03 -.177E-02
0.229E+02 -.474E+03 -.347E+02 -.264E+02 0.485E+03 0.380E+02 0.384E+01 -.102E+02 -.361E+01 0.557E-02 0.167E-01 -.656E-02
-.216E+03 -.754E+03 -.761E+02 0.259E+03 0.768E+03 0.697E+02 -.427E+02 -.142E+02 0.632E+01 -.732E-02 0.126E-01 -.699E-02
-.469E+01 -.758E+03 0.353E+03 0.115E+02 0.777E+03 -.399E+03 -.667E+01 -.187E+02 0.454E+02 0.609E-02 0.140E-01 0.116E-01
0.513E+02 -.780E+03 -.333E+03 -.620E+02 0.796E+03 0.377E+03 0.106E+02 -.163E+02 -.440E+02 -.222E-02 0.100E-01 -.106E-01
0.198E+03 -.744E+03 0.388E+02 -.238E+03 0.756E+03 -.309E+02 0.402E+02 -.113E+02 -.782E+01 0.592E-02 0.130E-01 0.331E-02
0.903E+02 -.856E+03 -.124E+03 -.955E+02 0.901E+03 0.133E+03 0.470E+01 -.451E+02 -.807E+01 0.661E-02 -.969E-02 -.956E-02
-.176E+03 -.836E+03 0.226E+03 0.179E+03 0.844E+03 -.231E+03 -.387E+01 -.944E+01 0.457E+01 -.822E-02 -.112E-02 0.121E-01
-----------------------------------------------------------------------------------------------
-.752E+02 0.495E+02 0.199E+02 -.284E-13 0.125E-11 -.142E-12 0.752E+02 -.496E+02 -.199E+02 0.948E-02 0.155E+00 -.113E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50159 7.77908 0.68274 -0.006609 0.024370 0.007712
6.50301 9.75813 4.82202 -0.001348 -0.012345 -0.012526
0.75426 7.77616 2.09382 -0.005661 0.014822 -0.003854
0.75473 9.70879 3.44684 -0.020135 -0.014802 -0.000894
6.56236 13.70348 4.73417 -0.032069 -0.030717 -0.015353
0.78627 13.60840 3.32442 0.096164 0.012341 0.099898
6.51440 11.62332 0.69728 -0.006982 -0.046105 0.000123
6.47701 5.80700 4.79225 0.000367 -0.005713 -0.003453
0.76002 11.61039 2.08744 0.023522 -0.023197 0.004985
0.72874 5.78798 3.40269 0.001114 0.001105 0.001996
2.59189 16.66888 5.65211 -0.254720 -0.017569 -0.261339
6.50516 7.79246 6.11803 0.000147 0.011462 0.003786
6.50860 9.72288 10.17600 -0.008523 -0.047727 -0.007589
0.75905 7.80756 7.51949 -0.007397 -0.019474 -0.025552
0.76142 9.78741 8.80052 -0.006796 -0.023524 0.029041
6.52235 13.62151 10.28741 -0.022639 0.030713 -0.056785
0.77802 13.71931 8.93676 0.052064 -0.125186 -0.013577
6.51360 11.75257 6.10015 -0.005320 -0.003787 -0.010365
6.47638 5.78557 10.21528 0.000055 0.016593 0.002345
0.75916 11.77918 7.51238 -0.013255 0.070988 0.072459
0.73006 5.81035 8.82899 -0.000841 -0.011818 0.011679
2.66878 7.77474 0.68245 0.007573 0.012282 0.015300
2.67246 9.76124 4.81904 0.003407 -0.030192 -0.054429
4.58436 7.77817 2.09408 0.005476 0.020535 -0.006027
4.58926 9.71361 3.44489 0.021599 -0.024567 -0.000323
2.70904 13.67533 4.70389 0.041812 -0.148988 -0.068721
4.65206 13.62875 3.34079 -0.107609 0.040250 0.076928
2.68672 11.60015 0.72485 0.007682 0.009593 -0.024337
2.64493 5.80627 4.79070 0.003893 -0.011239 -0.008886
4.61249 11.62187 2.09463 -0.030302 -0.000227 0.048499
4.56080 5.78901 3.40314 0.005910 0.010003 -0.003059
2.67170 7.79539 6.11241 -0.002144 -0.021649 0.024431
2.67480 9.71498 10.17904 0.008974 -0.002781 0.008856
4.58647 7.79884 7.51562 0.009565 -0.005114 -0.015641
4.59065 9.77264 8.80193 0.011432 -0.017336 0.035357
2.68594 13.59197 10.32102 -0.005907 0.034660 -0.080798
4.58635 13.67822 8.92924 -0.057791 -0.017106 -0.010074
2.67321 11.74166 6.10723 0.009672 0.118368 -0.039813
2.64433 5.78437 10.21655 0.003705 -0.005250 -0.000110
4.59298 11.75564 7.50408 0.024994 0.071417 0.042281
4.55983 5.80631 8.82900 0.002220 -0.014919 0.009924
4.62637 16.71509 7.99626 0.327740 0.004172 0.221439
2.70003 15.02875 5.63587 0.104344 0.100381 0.014218
0.85071 14.93566 2.29620 -0.034886 0.000939 -0.024674
2.56044 4.50839 5.86484 -0.003558 0.005201 0.004892
0.64219 4.47976 2.34066 0.003420 0.005879 0.003425
2.78036 14.91358 0.51548 -0.004680 0.005199 0.035065
0.95281 15.15899 8.15120 -0.112479 0.156675 -0.034597
2.55908 4.47961 0.44525 0.000359 0.000330 -0.003423
0.64494 4.52163 7.74399 -0.002154 0.004113 -0.002986
6.54954 15.03242 5.71449 -0.055381 -0.017185 0.007097
4.70794 14.94200 2.29566 0.000945 -0.005781 -0.026472
6.39088 4.51000 5.86740 0.001249 0.002816 -0.000306
4.47602 4.48131 2.34030 0.002361 0.009635 0.005701
6.60374 14.94324 0.48468 -0.018402 0.011256 0.037588
4.55234 15.07263 8.05426 -0.067959 0.161509 -0.127373
6.39088 4.48072 0.44426 0.005171 0.013460 -0.007978
4.47600 4.51591 7.74586 -0.001468 0.004393 -0.000308
0.08596 15.02940 1.64147 0.001690 0.036573 -0.003317
7.15137 4.42356 6.51887 0.004592 -0.002647 0.001747
1.40077 4.38761 1.68926 0.002663 -0.000569 0.002051
2.00850 15.04201 1.15423 0.021948 -0.004277 -0.009291
0.20082 15.76612 7.98810 0.057303 -0.073404 0.023604
7.14948 4.38987 1.09611 -0.000966 -0.000623 -0.002988
1.40627 4.42953 7.09423 0.004608 0.001825 0.000676
7.18631 15.77007 5.60952 0.015348 0.034131 -0.026880
3.93090 15.04578 1.65410 0.027735 -0.006369 0.037543
3.32061 4.41781 6.51583 0.004298 0.005335 0.000241
5.23428 4.39116 1.68808 -0.000811 -0.002890 0.002975
5.83606 15.04944 1.13615 0.014342 0.020653 -0.000598
3.31769 4.38961 1.09702 0.000727 -0.001610 -0.002622
5.23703 4.42693 7.09509 0.002884 -0.000341 0.002497
3.32411 18.91288 7.10444 -0.187744 1.291918 0.219598
3.61329 17.36928 6.80035 0.323661 0.108869 -0.385928
6.17426 17.08488 7.79983 0.038815 -0.011696 -0.041326
2.78572 17.19346 4.17217 0.111600 -0.016248 -0.265703
4.27273 17.21830 9.47414 -0.079687 0.028833 -0.259923
1.01492 16.93271 5.92505 0.139072 0.103531 0.109880
3.18975 19.86666 7.32231 -0.477946 -0.278966 0.562418
4.49975 18.79020 5.64639 0.085947 -1.513182 0.161945
-----------------------------------------------------------------------------------
total drift: 0.010771 0.045770 -0.021298
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.4472880497 eV
energy without entropy= -444.4262020053 energy(sigma->0) = -444.44025937
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.725 0.922 0.056 1.703
2 0.723 0.925 0.061 1.709
3 0.725 0.924 0.057 1.705
4 0.723 0.931 0.062 1.716
5 0.705 0.924 0.166 1.794
6 0.710 0.927 0.153 1.790
7 0.726 0.940 0.060 1.726
8 0.706 0.915 0.148 1.769
9 0.726 0.941 0.060 1.726
10 0.706 0.916 0.149 1.771
11 0.626 0.950 0.482 2.057
12 0.725 0.925 0.057 1.707
13 0.723 0.930 0.062 1.715
14 0.725 0.924 0.057 1.706
15 0.724 0.923 0.060 1.707
16 0.711 0.927 0.153 1.791
17 0.705 0.923 0.166 1.795
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 1.697
21 0.706 0.915 0.149 1.770
22 0.725 0.924 0.057 1.705
23 0.723 0.926 0.061 1.711
24 0.725 0.923 0.056 1.704
25 0.723 0.930 0.062 1.716
26 0.705 0.914 0.169 1.787
27 0.711 0.919 0.152 1.782
28 0.726 0.942 0.060 1.727
29 0.706 0.915 0.148 1.769
30 0.726 0.939 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 1.715
34 0.725 0.925 0.057 1.707
35 0.723 0.924 0.060 1.708
36 0.710 0.929 0.153 1.792
37 0.704 0.915 0.167 1.786
38 0.725 0.921 0.056 1.702
39 0.706 0.917 0.149 1.772
40 0.725 0.918 0.055 1.698
41 0.706 0.915 0.149 1.770
42 0.624 0.944 0.478 2.045
43 1.238 2.970 0.005 4.213
44 1.248 2.935 0.009 4.192
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.936 0.009 4.193
48 1.245 2.942 0.010 4.197
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.189
51 1.244 2.945 0.010 4.198
52 1.247 2.935 0.009 4.191
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.247 2.934 0.009 4.191
56 1.236 2.968 0.005 4.209
57 1.247 2.932 0.009 4.188
58 1.247 2.932 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 0.146 0.006 0.000 0.152
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 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.131 0.007 0.000 0.138
74 0.999 2.080 0.007 3.086
75 1.473 3.753 0.005 5.231
76 1.475 3.752 0.006 5.233
77 1.475 3.746 0.006 5.227
78 1.472 3.754 0.005 5.231
79 1.471 3.745 0.007 5.222
80 1.498 3.570 0.001 5.069
--------------------------------------------------
tot 61.82 110.35 5.01 177.18
total amount of memory used by VASP MPI-rank0 810217. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9202. 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): 799.994
User time (sec): 797.654
System time (sec): 2.340
Elapsed time (sec): 800.203
Maximum memory used (kb): 1596704.
Average memory used (kb): N/A
Minor page faults: 177661
Major page faults: 0
Voluntary context switches: 10277