iterations/neb0_image04_iter66_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 22:57:36
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.849 0.385 0.445- 12 2.35 25 2.36 4 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 22 2.38 1 2.38 10 2.38
4 0.098 0.383 0.318- 9 2.34 2 2.36 23 2.36 3 2.36
5 0.856 0.541 0.437- 51 1.65 6 2.36 27 2.37 18 2.38
6 0.103 0.537 0.307- 44 1.68 9 2.35 5 2.36 26 2.36
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 0.337 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 35 2.36 15 2.36 1 2.36
14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.386 0.812- 13 2.36 14 2.36 33 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 0.824- 48 1.65 16 2.35 36 2.36 20 2.40
18 0.850 0.464 0.563- 2 2.37 20 2.38 40 2.38 5 2.38
19 0.845 0.228 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 2.38 38 2.38 17 2.40
21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.37 14 2.39
22 0.348 0.307 0.063- 33 2.36 3 2.38 24 2.38 39 2.38
23 0.349 0.385 0.444- 32 2.35 25 2.36 4 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.34 2 2.36 23 2.36 24 2.36
26 0.354 0.540 0.434- 43 1.65 6 2.36 27 2.37 38 2.38
27 0.607 0.538 0.309- 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 0.194- 25 2.34 7 2.36 28 2.36 27 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 0.350 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 0.563- 23 2.37 40 2.38 20 2.38 26 2.38
39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.37 22 2.38
40 0.600 0.464 0.693- 35 2.37 38 2.38 18 2.38 37 2.39
41 0.595 0.229 0.815- 58 1.69 39 2.37 19 2.37 34 2.39
42 0.604 0.660 0.739- 77 1.59 75 1.60 56 1.64 74 1.70
43 0.353 0.594 0.520- 11 1.64 26 1.65
44 0.111 0.590 0.212- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.01 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 0.97 17 1.65
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.715- 65 1.01 21 1.69
51 0.854 0.594 0.527- 66 0.98 5 1.65
52 0.614 0.590 0.212- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.045- 70 1.01 16 1.68
56 0.594 0.595 0.743- 42 1.64 37 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.011 0.593 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 0.106- 47 1.01
63 0.027 0.623 0.737- 48 0.97
64 0.933 0.173 0.101- 57 1.00
65 0.184 0.175 0.655- 50 1.01
66 0.938 0.623 0.518- 51 0.98
67 0.513 0.594 0.153- 52 1.01
68 0.433 0.174 0.601- 45 1.01
69 0.683 0.173 0.156- 54 1.00
70 0.762 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 0.746 0.655- 79 1.00
74 0.471 0.686 0.628- 11 1.69 42 1.70
75 0.805 0.675 0.720- 42 1.60
76 0.364 0.679 0.385- 11 1.58
77 0.557 0.680 0.874- 42 1.59
78 0.132 0.669 0.548- 11 1.62
79 0.417 0.784 0.675- 73 1.00
80 0.587 0.742 0.520-
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)
0.848398800 0.307187160 0.063012500
0.848624560 0.385270240 0.444876870
0.098396670 0.307056480 0.193176060
0.098418950 0.383320340 0.318046090
0.856166150 0.541070100 0.436817350
0.103081750 0.537358010 0.307071280
0.849964050 0.458833570 0.064477690
0.845196000 0.229288450 0.442185950
0.099283200 0.458395590 0.192652060
0.095082190 0.228544690 0.313988700
0.336971030 0.658209850 0.521736400
0.848883840 0.307697830 0.564551310
0.849301780 0.383839690 0.938966520
0.098989710 0.308248070 0.693794340
0.099341120 0.386411410 0.812197220
0.850838260 0.537811860 0.949149780
0.101526480 0.541666470 0.824356030
0.849979810 0.464037590 0.562748840
0.845127080 0.228470100 0.942614650
0.099015720 0.465171830 0.693359430
0.095246960 0.229411600 0.814733540
0.348297440 0.307010730 0.063013190
0.348791800 0.385333590 0.444461840
0.598274390 0.307150240 0.193190000
0.599003340 0.383493650 0.317882340
0.353764970 0.539909880 0.434049070
0.606553170 0.538221110 0.308519150
0.350642630 0.458061090 0.066836890
0.345144770 0.229234640 0.442029360
0.601695270 0.458892180 0.193530860
0.595163650 0.228603920 0.314007440
0.348612030 0.307744450 0.564121500
0.349130760 0.383611020 0.939309330
0.598549780 0.307921890 0.693454010
0.599132960 0.385843340 0.812306480
0.350325350 0.536718110 0.952047850
0.598158210 0.540097870 0.823747980
0.348959280 0.463755450 0.563346730
0.345077480 0.228401770 0.942723950
0.599536230 0.464248130 0.692556460
0.595035090 0.229247940 0.814730680
0.604056580 0.660031420 0.738620370
0.353311380 0.593559260 0.520012230
0.110973980 0.589710080 0.211810250
0.334097800 0.178004130 0.541183420
0.083804890 0.176893860 0.215989880
0.362794670 0.588842460 0.047529620
0.124479160 0.598695110 0.752454420
0.333935840 0.176886540 0.041077910
0.084138210 0.178550810 0.714555830
0.854309950 0.593601280 0.527186370
0.614371640 0.589964880 0.211734150
0.833971570 0.178085160 0.541411350
0.584100500 0.176966330 0.215956320
0.861741220 0.589983510 0.044774580
0.593746600 0.595267620 0.742975720
0.833995490 0.176944400 0.040977240
0.584069670 0.178320870 0.714738390
0.011283930 0.593481910 0.151415600
0.933224570 0.174675240 0.601533850
0.182797550 0.173257610 0.155878050
0.262185390 0.593893790 0.106445730
0.027185130 0.622509490 0.736514760
0.932965660 0.173348250 0.101145570
0.183521590 0.174920100 0.654610030
0.938336150 0.622562720 0.517973170
0.513094700 0.594051470 0.152615840
0.433321430 0.174447090 0.601253250
0.683039050 0.173395760 0.155764090
0.761684470 0.594213750 0.104840830
0.432936660 0.173336120 0.101221360
0.683403720 0.174814450 0.654695060
0.434031170 0.746335380 0.655287750
0.470844090 0.685598930 0.628004960
0.805251190 0.674626480 0.719651450
0.363884400 0.678830340 0.385133020
0.557215170 0.679905110 0.874124370
0.131969480 0.668652820 0.547748140
0.416851200 0.784454610 0.675069710
0.587434080 0.742013240 0.519959030
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)
0.84839880 0.30718716 0.06301250
0.84862456 0.38527024 0.44487687
0.09839667 0.30705648 0.19317606
0.09841895 0.38332034 0.31804609
0.85616615 0.54107010 0.43681735
0.10308175 0.53735801 0.30707128
0.84996405 0.45883357 0.06447769
0.84519600 0.22928845 0.44218595
0.09928320 0.45839559 0.19265206
0.09508219 0.22854469 0.31398870
0.33697103 0.65820985 0.52173640
0.84888384 0.30769783 0.56455131
0.84930178 0.38383969 0.93896652
0.09898971 0.30824807 0.69379434
0.09934112 0.38641141 0.81219722
0.85083826 0.53781186 0.94914978
0.10152648 0.54166647 0.82435603
0.84997981 0.46403759 0.56274884
0.84512708 0.22847010 0.94261465
0.09901572 0.46517183 0.69335943
0.09524696 0.22941160 0.81473354
0.34829744 0.30701073 0.06301319
0.34879180 0.38533359 0.44446184
0.59827439 0.30715024 0.19319000
0.59900334 0.38349365 0.31788234
0.35376497 0.53990988 0.43404907
0.60655317 0.53822111 0.30851915
0.35064263 0.45806109 0.06683689
0.34514477 0.22923464 0.44202936
0.60169527 0.45889218 0.19353086
0.59516365 0.22860392 0.31400744
0.34861203 0.30774445 0.56412150
0.34913076 0.38361102 0.93930933
0.59854978 0.30792189 0.69345401
0.59913296 0.38584334 0.81230648
0.35032535 0.53671811 0.95204785
0.59815821 0.54009787 0.82374798
0.34895928 0.46375545 0.56334673
0.34507748 0.22840177 0.94272395
0.59953623 0.46424813 0.69255646
0.59503509 0.22924794 0.81473068
0.60405658 0.66003142 0.73862037
0.35331138 0.59355926 0.52001223
0.11097398 0.58971008 0.21181025
0.33409780 0.17800413 0.54118342
0.08380489 0.17689386 0.21598988
0.36279467 0.58884246 0.04752962
0.12447916 0.59869511 0.75245442
0.33393584 0.17688654 0.04107791
0.08413821 0.17855081 0.71455583
0.85430995 0.59360128 0.52718637
0.61437164 0.58996488 0.21173415
0.83397157 0.17808516 0.54141135
0.58410050 0.17696633 0.21595632
0.86174122 0.58998351 0.04477458
0.59374660 0.59526762 0.74297572
0.83399549 0.17694440 0.04097724
0.58406967 0.17832087 0.71473839
0.01128393 0.59348191 0.15141560
0.93322457 0.17467524 0.60153385
0.18279755 0.17325761 0.15587805
0.26218539 0.59389379 0.10644573
0.02718513 0.62250949 0.73651476
0.93296566 0.17334825 0.10114557
0.18352159 0.17492010 0.65461003
0.93833615 0.62256272 0.51797317
0.51309470 0.59405147 0.15261584
0.43332143 0.17444709 0.60125325
0.68303905 0.17339576 0.15576409
0.76168447 0.59421375 0.10484083
0.43293666 0.17333612 0.10122136
0.68340372 0.17481445 0.65469506
0.43403117 0.74633538 0.65528775
0.47084409 0.68559893 0.62800496
0.80525119 0.67462648 0.71965145
0.36388440 0.67883034 0.38513302
0.55721517 0.67990511 0.87412437
0.13196948 0.66865282 0.54774814
0.41685120 0.78445461 0.67506971
0.58743408 0.74201324 0.51995903
position of ions in cartesian coordinates (Angst):
6.50136484 7.77988345 0.68288285
6.50309487 9.75743115 4.82124631
0.75402352 7.77657382 2.09349919
0.75419426 9.70804759 3.44674817
6.56088682 13.70324957 4.73390319
0.78992576 13.60923643 3.32781130
6.51335951 11.62051076 0.69876149
6.47682147 5.80700514 4.79208411
0.76081709 11.60941839 2.08782046
0.72862433 5.78816853 3.40277718
2.58224270 16.66995430 5.65419302
6.50508175 7.79281678 6.11818933
6.50828447 9.72120076 10.17582431
0.75856805 7.80675227 7.51882965
0.76126094 9.78633265 8.80199244
6.52005867 13.62073073 10.28618294
0.77800757 13.71835335 8.93376063
6.51348028 11.75230881 6.09865549
6.47629333 5.78627945 10.21536004
0.75876736 11.78103480 7.51411642
0.72988698 5.81012406 8.82947920
2.66903811 7.77541515 0.68289032
2.67282644 9.75903557 4.81674852
4.58463648 7.77894841 2.09365026
4.59022249 9.71243688 3.44497357
2.71093634 13.67386560 4.70390262
4.64807760 13.63109548 3.34350224
2.68700954 11.60094678 0.72432875
2.64487889 5.80564234 4.79038710
4.61085102 11.62199513 2.09734425
4.56079857 5.78966860 3.40298027
2.67144885 7.79399749 6.11353137
2.67542393 9.71540941 10.17953943
4.58674682 7.79849137 7.51514140
4.59121579 9.77194560 8.80317652
2.68457819 13.59303020 10.31759008
4.58374618 13.67862668 8.92717103
2.67410986 11.74516328 6.10513498
2.64436324 5.78454891 10.21654455
4.59430608 11.75764099 7.50541442
4.55981340 5.80597918 8.82944821
4.62894598 16.71608775 8.00462099
2.70746044 15.03260053 5.63550774
0.85040471 14.93511543 2.29544275
2.56022485 4.50816820 5.86494543
0.64220525 4.48004928 2.34073849
2.78013184 14.91314191 0.51509085
0.95389625 15.16267209 8.15454419
2.55898374 4.47986389 0.44517199
0.64475952 4.52201352 7.74382731
6.54666258 15.03366474 5.71325576
4.70799131 14.94156854 2.29461803
6.39080754 4.51022038 5.86741557
4.47602054 4.48188467 2.34037479
6.60360914 14.94204037 0.48523376
4.54993957 15.07586680 8.05182105
6.39099084 4.48132926 0.44408100
4.47578429 4.51619002 7.74580576
0.08646988 15.03064155 1.64093023
7.15139320 4.42386006 6.51897873
1.40079591 4.38795688 1.68929096
2.00915286 15.04107290 1.15358005
0.20832237 15.76579985 7.98180195
7.14940915 4.39025245 1.09614084
1.40634430 4.43006144 7.09417909
7.19056375 15.76714796 5.61340992
3.93189600 15.04506634 1.65393754
3.32058545 4.41808189 6.51593780
5.23419654 4.39145570 1.68805594
5.83686426 15.04917628 1.13618733
3.31763692 4.38994524 1.09696220
5.23699105 4.42738572 7.09510059
3.32602426 18.90183910 7.10152372
3.60812535 17.36361562 6.80585303
6.17072039 17.08572516 7.79904987
2.78848255 17.19219296 4.17378667
4.26999557 17.21941280 9.47311307
1.01129532 16.93443505 5.93608901
3.19437243 19.86725434 7.31590597
4.50156610 18.79237572 5.63493120
--------------------------------------------------------------------------------------------------------
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 4211 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2090580E+04 (-0.1161024E+05)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22780.03021643
-Hartree energ DENC = -36960.27407480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.68186217
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00424280
eigenvalues EBANDS = -538.94948844
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2090.58011105 eV
energy without entropy = 2090.57586826 energy(sigma->0) = 2090.57869679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2230437E+04 (-0.2141806E+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 = 22780.03021643
-Hartree energ DENC = -36960.27407480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.68186217
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01088531
eigenvalues EBANDS = -2769.37128788
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.85681650 eV
energy without entropy = -139.84593119 energy(sigma->0) = -139.85318806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.3251629E+03 (-0.3209934E+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 = 22780.03021643
-Hartree energ DENC = -36960.27407480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.68186217
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02959895
eigenvalues EBANDS = -3094.51544833
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -465.01969059 eV
energy without entropy = -464.99009163 energy(sigma->0) = -465.00982427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1271396E+02 (-0.1266544E+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 = 22780.03021643
-Hartree energ DENC = -36960.27407480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.68186217
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03018960
eigenvalues EBANDS = -3107.22881585
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.73364875 eV
energy without entropy = -477.70345916 energy(sigma->0) = -477.72358556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.4581217E+00 (-0.4578895E+00)
number of electron 325.9999988 magnetization
augmentation part 12.2523390 magnetization
Broyden mixing:
rms(total) = 0.43022E+01 rms(broyden)= 0.42990E+01
rms(prec ) = 0.44999E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22780.03021643
-Hartree energ DENC = -36960.27407480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.68186217
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03023989
eigenvalues EBANDS = -3107.68688728
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.19177048 eV
energy without entropy = -478.16153059 energy(sigma->0) = -478.18169051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.2956704E+02 (-0.1477890E+02)
number of electron 325.9999902 magnetization
augmentation part 8.4410723 magnetization
Broyden mixing:
rms(total) = 0.37707E+01 rms(broyden)= 0.37685E+01
rms(prec ) = 0.40625E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5971
0.5971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22780.03021643
-Hartree energ DENC = -37359.96113655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.35228427
PAW double counting = 19933.40442638 -19264.64592088
entropy T*S EENTRO = 0.00822741
eigenvalues EBANDS = -2698.69470584
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.62473456 eV
energy without entropy = -448.63296198 energy(sigma->0) = -448.62747704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.4908154E+01 (-0.2320495E+02)
number of electron 326.0000016 magnetization
augmentation part 9.4326273 magnetization
Broyden mixing:
rms(total) = 0.20559E+01 rms(broyden)= 0.20531E+01
rms(prec ) = 0.21781E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7860
1.1641 0.4078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22780.03021643
-Hartree energ DENC = -37386.63028444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.26493182
PAW double counting = 24048.73685218 -23378.69985090
entropy T*S EENTRO = -0.02242875
eigenvalues EBANDS = -2678.09419890
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -453.53288835 eV
energy without entropy = -453.51045960 energy(sigma->0) = -453.52541210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) : 0.6087397E+01 (-0.9250957E+00)
number of electron 326.0000015 magnetization
augmentation part 9.5000661 magnetization
Broyden mixing:
rms(total) = 0.12854E+01 rms(broyden)= 0.12851E+01
rms(prec ) = 0.13900E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1656
0.4626 0.9681 2.0660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22780.03021643
-Hartree energ DENC = -37431.36232811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.60064392
PAW double counting = 29324.63534663 -28655.15108348
entropy T*S EENTRO = -0.00723601
eigenvalues EBANDS = -2631.07292513
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.44549153 eV
energy without entropy = -447.43825552 energy(sigma->0) = -447.44307953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.8012355E+00 (-0.3272406E+01)
number of electron 325.9999965 magnetization
augmentation part 8.9172049 magnetization
Broyden mixing:
rms(total) = 0.10488E+01 rms(broyden)= 0.10433E+01
rms(prec ) = 0.11098E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9449
2.0433 1.0001 0.4321 0.3041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22780.03021643
-Hartree energ DENC = -37458.06459823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.45502220
PAW double counting = 35065.19190967 -34396.82853771
entropy T*S EENTRO = 0.01632142
eigenvalues EBANDS = -2608.32646405
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.64425606 eV
energy without entropy = -446.66057748 energy(sigma->0) = -446.64969653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.7748099E+00 (-0.3931984E+00)
number of electron 325.9999961 magnetization
augmentation part 8.9335683 magnetization
Broyden mixing:
rms(total) = 0.98210E+00 rms(broyden)= 0.98182E+00
rms(prec ) = 0.10414E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9112
1.9141 0.9721 0.4641 0.6029 0.6029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22780.03021643
-Hartree energ DENC = -37460.09307925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.56707469
PAW double counting = 35258.92063730 -34590.31568074
entropy T*S EENTRO = 0.01512251
eigenvalues EBANDS = -2605.87561127
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.86944611 eV
energy without entropy = -445.88456863 energy(sigma->0) = -445.87448695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.1232912E+01 (-0.1505469E+00)
number of electron 325.9999976 magnetization
augmentation part 9.0640884 magnetization
Broyden mixing:
rms(total) = 0.52703E+00 rms(broyden)= 0.52648E+00
rms(prec ) = 0.57101E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9663
1.7308 1.0899 1.0899 0.9103 0.4748 0.5021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22780.03021643
-Hartree energ DENC = -37460.35711527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.13342231
PAW double counting = 34562.60380060 -33893.59203279
entropy T*S EENTRO = -0.00362215
eigenvalues EBANDS = -2604.33307754
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.63653420 eV
energy without entropy = -444.63291204 energy(sigma->0) = -444.63532681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) :-0.7637579E+00 (-0.1110878E+01)
number of electron 326.0000007 magnetization
augmentation part 9.4706123 magnetization
Broyden mixing:
rms(total) = 0.85062E+00 rms(broyden)= 0.84551E+00
rms(prec ) = 0.96317E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9310
2.1644 0.8951 0.8951 0.9020 0.9020 0.4615 0.2971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22780.03021643
-Hartree energ DENC = -37463.70811393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.12773990
PAW double counting = 34222.86355615 -33553.52233418
entropy T*S EENTRO = -0.01172031
eigenvalues EBANDS = -2602.06151034
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.40029206 eV
energy without entropy = -445.38857175 energy(sigma->0) = -445.39638529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2192
total energy-change (2. order) : 0.9764200E+00 (-0.9305326E-01)
number of electron 325.9999976 magnetization
augmentation part 9.1099213 magnetization
Broyden mixing:
rms(total) = 0.32061E+00 rms(broyden)= 0.31252E+00
rms(prec ) = 0.33044E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9121
2.1995 1.1683 1.1683 0.8543 0.5715 0.5715 0.4563 0.3073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22780.03021643
-Hartree energ DENC = -37464.49194616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.07754531
PAW double counting = 34993.12008271 -34323.82295627
entropy T*S EENTRO = -0.01215247
eigenvalues EBANDS = -2601.20653582
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42387205 eV
energy without entropy = -444.41171958 energy(sigma->0) = -444.41982123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.8919035E-01 (-0.1441788E+00)
number of electron 325.9999997 magnetization
augmentation part 9.3654324 magnetization
Broyden mixing:
rms(total) = 0.46926E+00 rms(broyden)= 0.46704E+00
rms(prec ) = 0.53814E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9540
2.0009 2.0009 1.0780 0.7944 0.7944 0.6073 0.6073 0.4416 0.2607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22780.03021643
-Hartree energ DENC = -37465.05738229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.06304815
PAW double counting = 34841.05129217 -34171.61147173
entropy T*S EENTRO = -0.03378443
eigenvalues EBANDS = -2600.83685492
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.51306240 eV
energy without entropy = -444.47927797 energy(sigma->0) = -444.50180092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.1036685E+00 (-0.4929992E-01)
number of electron 325.9999983 magnetization
augmentation part 9.1586339 magnetization
Broyden mixing:
rms(total) = 0.39334E+00 rms(broyden)= 0.39186E+00
rms(prec ) = 0.41567E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8992
2.1432 2.1432 1.0050 0.8337 0.8337 0.6613 0.5636 0.4399 0.2621 0.1058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22780.03021643
-Hartree energ DENC = -37462.77170206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27749416
PAW double counting = 34803.22084367 -34133.74489891
entropy T*S EENTRO = -0.08186610
eigenvalues EBANDS = -2603.22135535
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40939395 eV
energy without entropy = -444.32752785 energy(sigma->0) = -444.38210525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) : 0.4152946E-01 (-0.1530025E-01)
number of electron 325.9999985 magnetization
augmentation part 9.2003885 magnetization
Broyden mixing:
rms(total) = 0.10244E+00 rms(broyden)= 0.96164E-01
rms(prec ) = 0.10559E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9261
2.2537 2.2537 0.9056 0.9056 0.9648 0.7970 0.7970 0.4678 0.4678 0.2525
0.1210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22780.03021643
-Hartree energ DENC = -37462.45318138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24603027
PAW double counting = 34787.51108689 -34118.00525780
entropy T*S EENTRO = -0.02563176
eigenvalues EBANDS = -2603.55300135
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36786449 eV
energy without entropy = -444.34223273 energy(sigma->0) = -444.35932057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.3864891E-01 (-0.2357670E-02)
number of electron 325.9999984 magnetization
augmentation part 9.1808041 magnetization
Broyden mixing:
rms(total) = 0.13227E+00 rms(broyden)= 0.13217E+00
rms(prec ) = 0.13937E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9694
2.2631 2.2631 1.5136 0.8920 0.8920 0.9128 0.7967 0.7967 0.4886 0.4447
0.2533 0.1163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22780.03021643
-Hartree energ DENC = -37459.68955001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.23534124
PAW double counting = 34727.72302290 -34058.18460032
entropy T*S EENTRO = -0.04749108
eigenvalues EBANDS = -2606.35532677
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40651341 eV
energy without entropy = -444.35902233 energy(sigma->0) = -444.39068305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.1282757E-02 (-0.2353958E-02)
number of electron 325.9999981 magnetization
augmentation part 9.1702710 magnetization
Broyden mixing:
rms(total) = 0.45043E-01 rms(broyden)= 0.42659E-01
rms(prec ) = 0.49009E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0147
2.5204 2.1466 2.1466 0.8938 0.8938 0.8981 0.8981 0.7508 0.7508 0.4767
0.4462 0.2529 0.1163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22780.03021643
-Hartree energ DENC = -37458.61364242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26454193
PAW double counting = 34773.62290978 -34104.10248842
entropy T*S EENTRO = -0.01417648
eigenvalues EBANDS = -2607.47446568
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40523065 eV
energy without entropy = -444.39105417 energy(sigma->0) = -444.40050516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1289045E-01 (-0.1405098E-02)
number of electron 325.9999980 magnetization
augmentation part 9.1533381 magnetization
Broyden mixing:
rms(total) = 0.81691E-01 rms(broyden)= 0.81494E-01
rms(prec ) = 0.92365E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0009
2.6695 2.0640 2.0640 0.9778 0.9778 0.8972 0.8972 0.7651 0.7651 0.6304
0.4872 0.4472 0.2531 0.1163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22780.03021643
-Hartree energ DENC = -37458.13900659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34208548
PAW double counting = 34815.03107788 -34145.52486789
entropy T*S EENTRO = -0.01144462
eigenvalues EBANDS = -2608.02805600
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41812110 eV
energy without entropy = -444.40667648 energy(sigma->0) = -444.41430623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.3736469E-02 (-0.2304105E-03)
number of electron 325.9999981 magnetization
augmentation part 9.1575057 magnetization
Broyden mixing:
rms(total) = 0.56163E-01 rms(broyden)= 0.56134E-01
rms(prec ) = 0.64132E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0797
2.6412 2.5124 2.5124 1.1822 1.1822 0.8287 0.8287 0.9696 0.7516 0.7516
0.7388 0.4808 0.4466 0.2530 0.1163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22780.03021643
-Hartree energ DENC = -37458.39979220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.36444572
PAW double counting = 34832.36679581 -34162.86036165
entropy T*S EENTRO = -0.01716522
eigenvalues EBANDS = -2607.78039772
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41438463 eV
energy without entropy = -444.39721941 energy(sigma->0) = -444.40866289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.1665029E-02 (-0.1152392E-02)
number of electron 325.9999983 magnetization
augmentation part 9.1832199 magnetization
Broyden mixing:
rms(total) = 0.17386E-01 rms(broyden)= 0.16341E-01
rms(prec ) = 0.18594E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0864
2.8428 2.3539 2.3539 1.2262 1.2262 1.1604 0.8497 0.8497 0.7558 0.7558
0.9008 0.8112 0.4808 0.4466 0.2530 0.1163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22780.03021643
-Hartree energ DENC = -37458.11847281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35789277
PAW double counting = 34828.94321285 -34159.42872504
entropy T*S EENTRO = -0.02758392
eigenvalues EBANDS = -2608.05446414
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41604966 eV
energy without entropy = -444.38846574 energy(sigma->0) = -444.40685502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.3596369E-02 (-0.3488957E-03)
number of electron 325.9999983 magnetization
augmentation part 9.1938822 magnetization
Broyden mixing:
rms(total) = 0.39095E-01 rms(broyden)= 0.38966E-01
rms(prec ) = 0.43569E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0616
2.9761 2.3019 2.3019 1.1982 1.1982 1.2785 0.8385 0.8385 1.0001 0.7577
0.7577 0.6517 0.6517 0.4807 0.4465 0.2530 0.1163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22780.03021643
-Hartree energ DENC = -37457.58889984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34496777
PAW double counting = 34801.68113592 -34132.15706121
entropy T*S EENTRO = -0.03192955
eigenvalues EBANDS = -2608.57994976
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41964603 eV
energy without entropy = -444.38771648 energy(sigma->0) = -444.40900284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.4759877E-03 (-0.5792262E-04)
number of electron 325.9999983 magnetization
augmentation part 9.1893248 magnetization
Broyden mixing:
rms(total) = 0.22662E-01 rms(broyden)= 0.22640E-01
rms(prec ) = 0.25468E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0941
3.3016 2.3100 1.9431 1.9431 1.0970 1.0970 0.8748 0.8748 0.7666 0.7666
0.8642 0.8642 0.8466 0.8466 0.4466 0.4809 0.2530 0.1163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22780.03021643
-Hartree energ DENC = -37457.43078193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35200368
PAW double counting = 34804.32131651 -34134.80254268
entropy T*S EENTRO = -0.02867356
eigenvalues EBANDS = -2608.74258270
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41917004 eV
energy without entropy = -444.39049648 energy(sigma->0) = -444.40961219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.1252649E-02 (-0.2453848E-04)
number of electron 325.9999983 magnetization
augmentation part 9.1890308 magnetization
Broyden mixing:
rms(total) = 0.21716E-01 rms(broyden)= 0.21712E-01
rms(prec ) = 0.24397E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1564
3.7655 2.4769 2.4769 1.7851 1.2862 1.2862 0.8590 0.8590 0.9492 0.9492
0.7613 0.7613 0.8420 0.8420 0.7739 0.4809 0.4466 0.2530 0.1163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22780.03021643
-Hartree energ DENC = -37457.18585244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35396959
PAW double counting = 34805.78157586 -34136.26510973
entropy T*S EENTRO = -0.02822985
eigenvalues EBANDS = -2608.98886675
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42042269 eV
energy without entropy = -444.39219284 energy(sigma->0) = -444.41101274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2224
total energy-change (2. order) :-0.8846831E-03 (-0.8292298E-04)
number of electron 325.9999982 magnetization
augmentation part 9.1833571 magnetization
Broyden mixing:
rms(total) = 0.92709E-02 rms(broyden)= 0.88382E-02
rms(prec ) = 0.94125E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1962
4.3716 2.8615 2.2061 1.7852 1.3088 1.3088 1.2332 0.8692 0.8692 0.9702
0.9702 0.7653 0.7653 0.7981 0.7981 0.7460 0.4809 0.4466 0.2530 0.1163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22780.03021643
-Hartree energ DENC = -37456.83363747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35467789
PAW double counting = 34815.60076257 -34146.08813722
entropy T*S EENTRO = -0.02184338
eigenvalues EBANDS = -2609.34522040
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42130737 eV
energy without entropy = -444.39946399 energy(sigma->0) = -444.41402625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.6276534E-03 (-0.1538306E-04)
number of electron 325.9999982 magnetization
augmentation part 9.1850919 magnetization
Broyden mixing:
rms(total) = 0.52687E-02 rms(broyden)= 0.52403E-02
rms(prec ) = 0.61230E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2422
5.2642 2.7299 2.5110 1.7083 1.7083 1.1025 1.1025 1.1734 1.1734 0.8617
0.8617 0.9164 0.7487 0.7487 0.7229 0.7229 0.7332 0.4809 0.4466 0.2530
0.1163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22780.03021643
-Hartree energ DENC = -37456.64661521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35048377
PAW double counting = 34812.49663994 -34142.98392591
entropy T*S EENTRO = -0.02445083
eigenvalues EBANDS = -2609.52615743
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42193503 eV
energy without entropy = -444.39748420 energy(sigma->0) = -444.41378475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1424
total energy-change (2. order) :-0.1959325E-03 (-0.4422711E-05)
number of electron 325.9999982 magnetization
augmentation part 9.1838475 magnetization
Broyden mixing:
rms(total) = 0.28270E-02 rms(broyden)= 0.28142E-02
rms(prec ) = 0.31792E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2847
5.5946 2.8460 2.0662 2.0662 2.0499 1.5330 1.1926 1.1926 0.8636 0.8636
1.0485 1.0485 0.7578 0.7578 0.7501 0.7501 0.8200 0.7662 0.4809 0.4466
0.2530 0.1163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22780.03021643
-Hartree energ DENC = -37456.54590754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35181371
PAW double counting = 34814.29705051 -34144.78570000
entropy T*S EENTRO = -0.02359730
eigenvalues EBANDS = -2609.62788098
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42213096 eV
energy without entropy = -444.39853366 energy(sigma->0) = -444.41426519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) :-0.1374132E-03 (-0.5232491E-05)
number of electron 325.9999982 magnetization
augmentation part 9.1820176 magnetization
Broyden mixing:
rms(total) = 0.44507E-02 rms(broyden)= 0.44313E-02
rms(prec ) = 0.48216E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3453
6.3445 2.6488 2.6488 2.5600 1.8784 1.8784 1.1439 1.1439 1.0625 1.0625
0.8647 0.8647 0.8982 0.8982 0.7557 0.7557 0.7375 0.7375 0.7616 0.4809
0.4466 0.2530 0.1163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22780.03021643
-Hartree energ DENC = -37456.42144450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35093879
PAW double counting = 34813.97279220 -34144.46134945
entropy T*S EENTRO = -0.02291503
eigenvalues EBANDS = -2609.75238101
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42226837 eV
energy without entropy = -444.39935334 energy(sigma->0) = -444.41463003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1304
total energy-change (2. order) :-0.6008819E-04 (-0.2507504E-05)
number of electron 325.9999982 magnetization
augmentation part 9.1826444 magnetization
Broyden mixing:
rms(total) = 0.14770E-02 rms(broyden)= 0.13811E-02
rms(prec ) = 0.14588E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3574
6.6385 2.8915 2.5288 2.5288 1.9807 1.9807 1.1518 1.1518 1.1361 1.1361
0.8644 0.8644 1.0661 0.7564 0.7564 0.7389 0.7389 0.8107 0.8107 0.7484
0.4809 0.4466 0.2530 0.1163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22780.03021643
-Hartree energ DENC = -37456.34852239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34970138
PAW double counting = 34812.75604467 -34143.24353740
entropy T*S EENTRO = -0.02434569
eigenvalues EBANDS = -2609.82375967
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42232846 eV
energy without entropy = -444.39798276 energy(sigma->0) = -444.41421323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.3081229E-04 (-0.4572852E-06)
number of electron 325.9999982 magnetization
augmentation part 9.1828551 magnetization
Broyden mixing:
rms(total) = 0.13034E-02 rms(broyden)= 0.13006E-02
rms(prec ) = 0.14034E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3879
7.0435 2.9004 2.7133 2.7133 2.0851 2.0851 1.1602 1.1602 1.2690 0.8656
0.8656 0.9481 0.9481 1.0036 1.0036 0.8939 0.7543 0.7543 0.7402 0.7402
0.7533 0.4809 0.4466 0.2530 0.1163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22780.03021643
-Hartree energ DENC = -37456.32382281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34904437
PAW double counting = 34812.67690330 -34143.16428242
entropy T*S EENTRO = -0.02430283
eigenvalues EBANDS = -2609.84798953
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42235927 eV
energy without entropy = -444.39805645 energy(sigma->0) = -444.41425833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.1306801E-04 (-0.2061303E-06)
number of electron 325.9999982 magnetization
augmentation part 9.1826357 magnetization
Broyden mixing:
rms(total) = 0.30590E-03 rms(broyden)= 0.29344E-03
rms(prec ) = 0.31824E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3954
7.3790 3.0682 2.4467 2.4467 2.3953 1.7755 1.7755 1.1877 1.1877 1.1050
1.1050 0.8646 0.8646 0.9041 0.9041 0.9081 0.9081 0.7553 0.7553 0.7451
0.7451 0.7561 0.4809 0.4466 0.2530 0.1163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22780.03021643
-Hartree energ DENC = -37456.29524354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34906448
PAW double counting = 34812.83653593 -34143.32392094
entropy T*S EENTRO = -0.02406779
eigenvalues EBANDS = -2609.87683113
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42237234 eV
energy without entropy = -444.39830455 energy(sigma->0) = -444.41434974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.7683968E-05 (-0.6753849E-07)
number of electron 325.9999982 magnetization
augmentation part 9.1826357 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22780.03021643
-Hartree energ DENC = -37456.28954540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34949256
PAW double counting = 34813.23626898 -34143.72390666
entropy T*S EENTRO = -0.02403048
eigenvalues EBANDS = -2609.88274966
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42238002 eV
energy without entropy = -444.39834954 energy(sigma->0) = -444.41436986
--------------------------------------------------------------------------------------------------------
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 -89.8591 2 -89.8920 3 -89.8556 4 -89.8672 5 -89.9994
6 -90.0090 7 -89.7396 8 -90.1942 9 -89.7330 10 -90.1864
11 -90.6127 12 -89.8289 13 -89.8695 14 -89.8390 15 -89.9117
16 -90.0028 17 -89.9769 18 -89.8413 19 -90.1876 20 -89.8504
21 -90.1956 22 -89.8527 23 -89.9072 24 -89.8562 25 -89.8625
26 -90.1086 27 -89.9974 28 -89.7070 29 -90.1969 30 -89.7255
31 -90.1866 32 -89.8373 33 -89.8672 34 -89.8370 35 -89.9124
36 -89.9421 37 -90.1174 38 -89.8625 39 -90.1824 40 -89.8795
41 -90.1947 42 -90.6251 43 -76.6569 44 -76.8033 45 -76.9689
46 -76.9728 47 -76.7338 48 -76.5346 49 -76.9704 50 -76.9717
51 -76.5239 52 -76.7546 53 -76.9643 54 -76.9711 55 -76.7976
56 -76.6927 57 -76.9744 58 -76.9660 59 -39.9973 60 -40.2741
61 -40.3058 62 -39.9497 63 -40.4345 64 -40.3045 65 -40.2772
66 -40.3286 67 -39.9119 68 -40.2810 69 -40.3032 70 -39.9537
71 -40.3036 72 -40.2720 73 -37.3573 74 -69.0122 75 -80.9120
76 -80.5455 77 -80.6091 78 -81.0367 79 -77.3966 80 -78.2939
E-fermi : -0.8880 XC(G=0): -5.5396 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3155 2.00000
2 -25.2442 2.00000
3 -24.6524 2.00000
4 -24.6413 2.00000
5 -21.7382 2.00000
6 -21.7091 2.00000
7 -21.6657 2.00000
8 -21.5892 2.00000
9 -21.1784 2.00000
10 -21.1783 2.00000
11 -21.1753 2.00000
12 -21.1729 2.00000
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14 -20.9921 2.00000
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16 -20.8683 2.00000
17 -20.7740 2.00000
18 -20.7398 2.00000
19 -20.7377 2.00000
20 -20.6788 2.00000
21 -20.6540 2.00000
22 -20.4327 2.00000
23 -15.7634 2.00000
24 -12.3703 2.00000
25 -11.6871 2.00000
26 -11.3733 2.00000
27 -11.2961 2.00000
28 -10.9499 2.00000
29 -10.9380 2.00000
30 -10.7417 2.00000
31 -10.6364 2.00000
32 -10.4460 2.00000
33 -10.4171 2.00000
34 -10.3147 2.00000
35 -10.3066 2.00000
36 -10.2170 2.00000
37 -10.1888 2.00000
38 -10.0803 2.00000
39 -10.0599 2.00000
40 -10.0392 2.00000
41 -9.7384 2.00000
42 -9.6742 2.00000
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44 -9.6277 2.00000
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48 -9.1601 2.00000
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50 -8.8895 2.00000
51 -8.8516 2.00000
52 -8.7221 2.00000
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55 -8.3544 2.00000
56 -8.1486 2.00000
57 -8.1148 2.00000
58 -7.9923 2.00000
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60 -7.8043 2.00000
61 -7.6899 2.00000
62 -7.6373 2.00000
63 -7.5932 2.00000
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65 -7.1724 2.00000
66 -7.1129 2.00000
67 -7.0599 2.00000
68 -7.0251 2.00000
69 -6.9803 2.00000
70 -6.9291 2.00000
71 -6.9021 2.00000
72 -6.8694 2.00000
73 -6.8230 2.00000
74 -6.7636 2.00000
75 -6.6828 2.00000
76 -6.5606 2.00000
77 -6.4148 2.00000
78 -6.3265 2.00000
79 -6.2754 2.00000
80 -6.2149 2.00000
81 -5.9789 2.00000
82 -5.8934 2.00000
83 -5.8337 2.00000
84 -5.8150 2.00000
85 -5.7303 2.00000
86 -5.7110 2.00000
87 -5.6974 2.00000
88 -5.6505 2.00000
89 -5.5846 2.00000
90 -5.5645 2.00000
91 -5.4024 2.00000
92 -5.3796 2.00000
93 -5.2591 2.00000
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95 -5.1113 2.00000
96 -5.0309 2.00000
97 -4.9994 2.00000
98 -4.9937 2.00000
99 -4.9917 2.00000
100 -4.9187 2.00000
101 -4.8394 2.00000
102 -4.7936 2.00000
103 -4.7563 2.00000
104 -4.7123 2.00000
105 -4.6945 2.00000
106 -4.6493 2.00000
107 -4.6339 2.00000
108 -4.5914 2.00000
109 -4.5629 2.00000
110 -4.5430 2.00000
111 -4.5036 2.00000
112 -4.4563 2.00000
113 -4.4281 2.00000
114 -4.4135 2.00000
115 -4.3794 2.00000
116 -4.2584 2.00000
117 -4.2115 2.00000
118 -4.1411 2.00000
119 -4.1278 2.00000
120 -4.1034 2.00000
121 -4.0783 2.00000
122 -3.9967 2.00000
123 -3.9156 2.00000
124 -3.7690 2.00000
125 -3.7338 2.00000
126 -3.7292 2.00000
127 -3.7141 2.00000
128 -3.6134 2.00000
129 -3.5465 2.00000
130 -3.5080 2.00000
131 -3.4987 2.00000
132 -3.4575 2.00000
133 -3.4513 2.00000
134 -3.2054 2.00000
135 -3.1645 2.00000
136 -2.6643 2.00000
137 -2.6354 2.00000
138 -2.5822 2.00000
139 -2.4896 2.00000
140 -2.4634 2.00000
141 -2.3423 2.00000
142 -2.3408 2.00000
143 -2.3302 2.00000
144 -2.3050 2.00000
145 -2.2765 2.00000
146 -2.2526 2.00000
147 -2.2493 2.00000
148 -2.2300 2.00000
149 -2.1798 2.00000
150 -2.1308 2.00000
151 -2.1177 2.00000
152 -2.0381 2.00000
153 -1.9738 2.00000
154 -1.9544 2.00000
155 -1.8198 2.00000
156 -1.7691 2.00000
157 -1.6564 2.00000
158 -1.5824 2.00001
159 -1.4497 2.00052
160 -1.2152 2.04279
161 -1.0527 1.99159
162 -0.9825 1.70935
163 -0.8383 0.59357
164 -0.6662 -0.06610
165 0.2975 -0.00000
166 0.6189 -0.00000
167 0.6259 -0.00000
168 0.6919 -0.00000
169 0.6927 -0.00000
170 0.6974 -0.00000
171 0.8755 -0.00000
172 0.9014 -0.00000
173 0.9421 -0.00000
174 0.9829 -0.00000
175 1.0410 -0.00000
176 1.1916 -0.00000
177 1.2088 -0.00000
178 1.3607 -0.00000
179 1.5457 -0.00000
180 1.5696 -0.00000
181 1.6891 -0.00000
182 1.6919 -0.00000
183 2.0548 -0.00000
184 2.0665 -0.00000
185 2.1285 -0.00000
186 2.2085 -0.00000
187 2.2266 -0.00000
188 2.2636 -0.00000
189 2.3931 -0.00000
190 2.4305 -0.00000
191 2.4492 -0.00000
192 2.4728 -0.00000
193 2.5000 -0.00000
194 2.5325 -0.00000
195 2.5417 -0.00000
196 2.7960 -0.00000
197 2.8000 -0.00000
198 2.8631 -0.00000
199 2.9717 -0.00000
200 3.1339 -0.00000
201 3.1553 -0.00000
202 3.1648 -0.00000
203 3.1807 -0.00000
204 3.1913 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.3132 2.00000
2 -25.2453 2.00000
3 -24.6520 2.00000
4 -24.6407 2.00000
5 -21.7376 2.00000
6 -21.5524 2.00000
7 -21.5502 2.00000
8 -21.5191 2.00000
9 -21.5170 2.00000
10 -21.4332 2.00000
11 -21.3961 2.00000
12 -20.9891 2.00000
13 -20.8600 2.00000
14 -20.8584 2.00000
15 -20.8583 2.00000
16 -20.8202 2.00000
17 -20.8178 2.00000
18 -20.7950 2.00000
19 -20.7299 2.00000
20 -20.6571 2.00000
21 -20.6119 2.00000
22 -20.5699 2.00000
23 -15.7628 2.00000
24 -11.8412 2.00000
25 -11.8370 2.00000
26 -11.2129 2.00000
27 -11.1991 2.00000
28 -10.9949 2.00000
29 -10.9472 2.00000
30 -10.8356 2.00000
31 -10.8284 2.00000
32 -10.7564 2.00000
33 -10.6305 2.00000
34 -10.5524 2.00000
35 -10.5203 2.00000
36 -10.3657 2.00000
37 -10.3056 2.00000
38 -10.2972 2.00000
39 -10.2516 2.00000
40 -9.7760 2.00000
41 -9.7218 2.00000
42 -9.6868 2.00000
43 -9.5881 2.00000
44 -9.5599 2.00000
45 -9.4526 2.00000
46 -9.3953 2.00000
47 -9.3922 2.00000
48 -9.3519 2.00000
49 -9.3171 2.00000
50 -8.7321 2.00000
51 -8.6832 2.00000
52 -8.6601 2.00000
53 -8.4667 2.00000
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55 -8.3692 2.00000
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57 -8.0714 2.00000
58 -8.0057 2.00000
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60 -7.5512 2.00000
61 -7.5366 2.00000
62 -7.4990 2.00000
63 -7.4512 2.00000
64 -7.3655 2.00000
65 -7.2863 2.00000
66 -7.2065 2.00000
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68 -6.9417 2.00000
69 -6.8693 2.00000
70 -6.8276 2.00000
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72 -6.6434 2.00000
73 -6.5195 2.00000
74 -6.3821 2.00000
75 -6.2438 2.00000
76 -6.0568 2.00000
77 -6.0461 2.00000
78 -5.9975 2.00000
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80 -5.9037 2.00000
81 -5.8763 2.00000
82 -5.8413 2.00000
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84 -5.7439 2.00000
85 -5.6745 2.00000
86 -5.6437 2.00000
87 -5.5513 2.00000
88 -5.4601 2.00000
89 -5.4393 2.00000
90 -5.4209 2.00000
91 -5.3751 2.00000
92 -5.3560 2.00000
93 -5.3218 2.00000
94 -5.2761 2.00000
95 -5.2034 2.00000
96 -5.1681 2.00000
97 -5.0502 2.00000
98 -5.0244 2.00000
99 -4.9991 2.00000
100 -4.9800 2.00000
101 -4.9627 2.00000
102 -4.9141 2.00000
103 -4.8971 2.00000
104 -4.8746 2.00000
105 -4.8593 2.00000
106 -4.7268 2.00000
107 -4.6971 2.00000
108 -4.6724 2.00000
109 -4.5902 2.00000
110 -4.5717 2.00000
111 -4.5166 2.00000
112 -4.4925 2.00000
113 -4.4737 2.00000
114 -4.3607 2.00000
115 -4.3386 2.00000
116 -4.3129 2.00000
117 -4.2848 2.00000
118 -4.2269 2.00000
119 -4.2001 2.00000
120 -4.0880 2.00000
121 -4.0615 2.00000
122 -3.9842 2.00000
123 -3.9665 2.00000
124 -3.9274 2.00000
125 -3.9082 2.00000
126 -3.8512 2.00000
127 -3.8392 2.00000
128 -3.8005 2.00000
129 -3.6914 2.00000
130 -3.6509 2.00000
131 -3.4726 2.00000
132 -3.4214 2.00000
133 -3.3640 2.00000
134 -3.3468 2.00000
135 -3.2655 2.00000
136 -3.2614 2.00000
137 -3.1096 2.00000
138 -3.0953 2.00000
139 -3.0875 2.00000
140 -3.0367 2.00000
141 -2.9107 2.00000
142 -2.8840 2.00000
143 -2.7029 2.00000
144 -2.6403 2.00000
145 -2.4816 2.00000
146 -2.3427 2.00000
147 -2.3361 2.00000
148 -2.2878 2.00000
149 -2.2303 2.00000
150 -2.2116 2.00000
151 -2.1789 2.00000
152 -2.1560 2.00000
153 -2.1066 2.00000
154 -2.0471 2.00000
155 -2.0388 2.00000
156 -1.9384 2.00000
157 -1.9291 2.00000
158 -1.8666 2.00000
159 -1.8533 2.00000
160 -1.7145 2.00000
161 -1.7060 2.00000
162 -1.5804 2.00001
163 -1.0499 1.98495
164 -0.8442 0.63896
165 0.3644 -0.00000
166 0.3781 -0.00000
167 0.8364 -0.00000
168 0.8385 -0.00000
169 1.5358 -0.00000
170 1.5533 -0.00000
171 1.6041 -0.00000
172 1.6101 -0.00000
173 1.6243 -0.00000
174 1.6436 -0.00000
175 1.7740 -0.00000
176 1.7829 -0.00000
177 1.9728 -0.00000
178 1.9872 -0.00000
179 2.1868 -0.00000
180 2.1914 -0.00000
181 2.2404 -0.00000
182 2.2505 -0.00000
183 2.3539 -0.00000
184 2.3601 -0.00000
185 2.3716 -0.00000
186 2.3791 -0.00000
187 2.3974 -0.00000
188 2.4085 -0.00000
189 2.5889 -0.00000
190 2.5995 -0.00000
191 2.6199 -0.00000
192 2.6313 -0.00000
193 2.7917 -0.00000
194 2.8218 -0.00000
195 3.3214 -0.00000
196 3.3260 -0.00000
197 3.4076 -0.00000
198 3.4134 -0.00000
199 3.4846 -0.00000
200 3.4899 -0.00000
201 3.5122 -0.00000
202 3.5158 -0.00000
203 3.6099 -0.00000
204 3.6688 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.3150 2.00000
2 -25.2436 2.00000
3 -24.6519 2.00000
4 -24.6412 2.00000
5 -21.7378 2.00000
6 -21.6926 2.00000
7 -21.6831 2.00000
8 -21.5888 2.00000
9 -21.1780 2.00000
10 -21.1777 2.00000
11 -21.1758 2.00000
12 -21.1731 2.00000
13 -21.0066 2.00000
14 -20.9920 2.00000
15 -20.9893 2.00000
16 -20.8722 2.00000
17 -20.7715 2.00000
18 -20.7387 2.00000
19 -20.7176 2.00000
20 -20.6992 2.00000
21 -20.6484 2.00000
22 -20.4351 2.00000
23 -15.7634 2.00000
24 -12.1215 2.00000
25 -12.0903 2.00000
26 -11.4776 2.00000
27 -11.4353 2.00000
28 -10.8483 2.00000
29 -10.7752 2.00000
30 -10.4845 2.00000
31 -10.3759 2.00000
32 -10.3422 2.00000
33 -10.3380 2.00000
34 -10.2759 2.00000
35 -10.1861 2.00000
36 -10.1705 2.00000
37 -10.1561 2.00000
38 -10.1393 2.00000
39 -10.0984 2.00000
40 -10.0686 2.00000
41 -10.0506 2.00000
42 -9.7584 2.00000
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44 -9.6602 2.00000
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49 -9.2209 2.00000
50 -8.8655 2.00000
51 -8.8004 2.00000
52 -8.7844 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 28797.36560-34250.72172 28233.32073 79.20496 -31.79360 -64.23965
Hartree 33196.50557-27947.49590 32207.30998 49.50228 -20.57211 -46.04360
E(xc) -1327.82637 -1329.20560 -1327.28619 0.01204 0.12058 -0.18948
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Kinetic 4563.30023 4533.30653 4515.86617 0.75448 11.77461 1.80897
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4849109 -20.7486821 -19.2261258 -1.6075901 1.7952064 -1.4953231
in kB -2.6546560 -15.8054579 -14.6456396 -1.2245933 1.3675114 -1.1390732
external PRESSURE = -11.0352511 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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0.260E+02 0.622E+03 0.501E+02 -.497E+02 -.642E+03 -.563E+02 0.237E+02 0.208E+02 0.623E+01 0.461E-04 -.688E-05 -.308E-03
0.262E+02 0.624E+03 -.500E+02 -.501E+02 -.645E+03 0.565E+02 0.239E+02 0.209E+02 -.648E+01 0.294E-04 -.747E-03 -.203E-03
-.325E+01 -.430E+03 0.126E+02 0.262E+02 0.451E+03 -.190E+02 -.229E+02 -.206E+02 0.634E+01 0.837E-04 0.198E-02 0.666E-03
-.265E+02 -.352E+03 -.800E+02 0.604E+02 0.357E+03 0.717E+02 -.338E+02 -.559E+01 0.825E+01 0.819E-05 0.263E-02 -.115E-02
0.263E+02 0.624E+03 0.504E+02 -.501E+02 -.645E+03 -.568E+02 0.239E+02 0.209E+02 0.638E+01 0.330E-04 -.861E-03 0.763E-04
0.259E+02 0.619E+03 -.504E+02 -.496E+02 -.640E+03 0.563E+02 0.237E+02 0.206E+02 -.596E+01 0.375E-04 -.732E-04 0.431E-03
0.366E+02 -.304E+03 0.440E+02 -.623E+02 0.303E+03 -.205E+02 0.257E+02 0.133E+01 -.235E+02 0.550E-05 0.239E-02 -.714E-04
-.483E+02 -.440E+03 -.196E+02 0.704E+02 0.461E+03 0.256E+02 -.221E+02 -.213E+02 -.598E+01 -.805E-04 0.189E-02 0.559E-03
0.259E+02 0.621E+03 0.502E+02 -.496E+02 -.642E+03 -.564E+02 0.237E+02 0.209E+02 0.621E+01 0.503E-05 0.105E-04 -.308E-03
0.262E+02 0.623E+03 -.500E+02 -.500E+02 -.644E+03 0.564E+02 0.238E+02 0.210E+02 -.647E+01 0.206E-05 -.775E-03 -.203E-03
-.446E+02 -.451E+03 0.738E+01 0.669E+02 0.472E+03 -.137E+02 -.224E+02 -.211E+02 0.635E+01 -.136E-03 0.175E-02 0.632E-03
0.274E+01 -.200E+03 -.171E+02 -.467E+01 0.195E+03 0.509E+00 0.188E+01 0.469E+01 0.166E+02 -.956E-04 0.284E-02 -.979E-03
0.261E+02 0.624E+03 0.505E+02 -.500E+02 -.644E+03 -.569E+02 0.239E+02 0.209E+02 0.640E+01 0.340E-06 -.830E-03 0.726E-04
0.260E+02 0.620E+03 -.504E+02 -.497E+02 -.641E+03 0.564E+02 0.237E+02 0.207E+02 -.600E+01 0.208E-04 -.852E-04 0.426E-03
0.399E+02 -.851E+02 0.314E+02 -.450E+02 0.860E+02 -.359E+02 0.509E+01 -.892E+00 0.449E+01 -.121E-04 0.246E-03 0.102E-03
-.412E+02 0.109E+03 -.308E+02 0.465E+02 -.110E+03 0.355E+02 -.528E+01 0.837E+00 -.466E+01 -.269E-04 0.107E-04 -.292E-04
-.417E+02 0.110E+03 0.311E+02 0.470E+02 -.111E+03 -.358E+02 -.530E+01 0.884E+00 0.470E+01 -.158E-04 -.131E-03 -.664E-05
0.423E+02 -.860E+02 -.281E+02 -.475E+02 0.871E+02 0.325E+02 0.517E+01 -.112E+01 -.441E+01 -.127E-04 0.282E-03 0.136E-03
0.489E+02 -.115E+03 -.832E+01 -.552E+02 0.121E+03 0.674E+01 0.616E+01 -.533E+01 0.157E+01 0.377E-04 0.418E-03 -.167E-03
-.416E+02 0.110E+03 -.310E+02 0.469E+02 -.111E+03 0.357E+02 -.529E+01 0.876E+00 -.470E+01 -.230E-04 -.133E-03 -.233E-04
-.412E+02 0.109E+03 0.304E+02 0.465E+02 -.110E+03 -.351E+02 -.528E+01 0.875E+00 0.465E+01 -.153E-04 0.187E-05 0.487E-04
-.326E+02 -.121E+03 0.275E+02 0.378E+02 0.127E+03 -.281E+02 -.516E+01 -.617E+01 0.617E+00 0.552E-04 0.488E-03 0.751E-05
0.375E+02 -.824E+02 0.298E+02 -.426E+02 0.834E+02 -.342E+02 0.514E+01 -.949E+00 0.437E+01 -.103E-04 0.294E-03 0.101E-03
-.413E+02 0.110E+03 -.308E+02 0.466E+02 -.110E+03 0.354E+02 -.528E+01 0.865E+00 -.467E+01 -.162E-04 0.320E-05 -.227E-04
-.416E+02 0.110E+03 0.312E+02 0.469E+02 -.111E+03 -.359E+02 -.530E+01 0.872E+00 0.470E+01 -.244E-04 -.131E-03 -.437E-05
0.352E+02 -.850E+02 -.327E+02 -.403E+02 0.860E+02 0.372E+02 0.508E+01 -.968E+00 -.443E+01 -.747E-04 0.279E-03 0.149E-03
-.417E+02 0.110E+03 -.311E+02 0.470E+02 -.111E+03 0.358E+02 -.530E+01 0.868E+00 -.470E+01 -.192E-04 -.138E-03 -.210E-04
-.412E+02 0.109E+03 0.305E+02 0.465E+02 -.110E+03 -.351E+02 -.527E+01 0.853E+00 0.465E+01 -.969E-05 0.133E-05 0.367E-04
0.110E+02 -.560E+02 -.765E+01 -.104E+02 0.514E+02 0.648E+01 -.852E+00 0.608E+01 0.143E+01 0.250E-04 0.110E-02 -.264E-04
0.226E+02 -.475E+03 -.346E+02 -.259E+02 0.485E+03 0.377E+02 0.363E+01 -.994E+01 -.347E+01 -.275E-05 0.367E-02 -.420E-03
-.216E+03 -.754E+03 -.756E+02 0.259E+03 0.768E+03 0.688E+02 -.430E+02 -.142E+02 0.674E+01 -.593E-03 0.319E-02 -.149E-02
-.412E+01 -.758E+03 0.353E+03 0.114E+02 0.776E+03 -.398E+03 -.727E+01 -.186E+02 0.453E+02 0.696E-03 0.258E-02 0.165E-02
0.517E+02 -.781E+03 -.335E+03 -.628E+02 0.797E+03 0.379E+03 0.110E+02 -.166E+02 -.443E+02 -.295E-03 0.291E-02 -.174E-02
0.197E+03 -.744E+03 0.387E+02 -.238E+03 0.756E+03 -.303E+02 0.404E+02 -.114E+02 -.825E+01 0.369E-03 0.306E-02 0.223E-03
0.893E+02 -.855E+03 -.123E+03 -.941E+02 0.899E+03 0.131E+03 0.438E+01 -.443E+02 -.758E+01 0.665E-03 -.793E-03 -.116E-02
-.175E+03 -.834E+03 0.226E+03 0.178E+03 0.842E+03 -.230E+03 -.372E+01 -.911E+01 0.443E+01 -.117E-02 0.235E-02 0.214E-02
-----------------------------------------------------------------------------------------------
-.741E+02 0.477E+02 0.202E+02 0.853E-13 -.909E-12 -.171E-12 0.741E+02 -.477E+02 -.203E+02 -.310E-03 0.249E-01 -.103E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50136 7.77988 0.68288 -0.003862 0.007429 0.007265
6.50309 9.75743 4.82125 -0.001523 -0.008089 -0.000530
0.75402 7.77657 2.09350 -0.004597 0.006112 -0.003548
0.75419 9.70805 3.44675 -0.010615 -0.012784 -0.005760
6.56089 13.70325 4.73390 -0.022178 -0.014664 -0.021210
0.78993 13.60924 3.32781 0.037215 0.013065 0.039532
6.51336 11.62051 0.69876 -0.009436 -0.015180 0.000008
6.47682 5.80701 4.79208 0.002248 -0.001053 -0.000711
0.76082 11.60942 2.08782 0.020619 0.000293 0.012469
0.72862 5.78817 3.40278 0.000595 0.003450 -0.000681
2.58224 16.66995 5.65419 0.033232 0.003365 -0.227668
6.50508 7.79282 6.11819 -0.000229 0.002854 -0.003193
6.50828 9.72120 10.17582 -0.004445 -0.032598 0.002165
0.75857 7.80675 7.51883 -0.005364 -0.012733 -0.013984
0.76126 9.78633 8.80199 0.000797 -0.010893 0.009792
6.52006 13.62073 10.28618 -0.002718 0.025470 -0.034162
0.77801 13.71835 8.93376 0.019016 -0.060045 0.003556
6.51348 11.75231 6.09866 -0.000172 -0.000807 0.009006
6.47629 5.78628 10.21536 0.000596 0.014129 0.005031
0.75877 11.78103 7.51412 -0.001499 0.035136 0.029256
0.72989 5.81012 8.82948 -0.000973 -0.008172 0.007329
2.66904 7.77542 0.68289 0.004346 0.007154 0.010628
2.67283 9.75904 4.81675 -0.000127 -0.006014 -0.018334
4.58464 7.77895 2.09365 0.004348 0.008606 -0.004297
4.59022 9.71244 3.44497 0.012160 -0.019314 -0.004878
2.71094 13.67387 4.70390 0.021831 -0.009940 0.001771
4.64808 13.63110 3.34350 -0.045043 0.025551 0.039228
2.68701 11.60095 0.72433 0.005307 0.015390 -0.028197
2.64488 5.80564 4.79039 0.003680 -0.008498 -0.005480
4.61085 11.62200 2.09734 -0.019676 0.012712 0.037037
4.56080 5.78967 3.40298 0.006160 0.009940 -0.003254
2.67145 7.79400 6.11353 0.000929 -0.007659 0.008306
2.67542 9.71541 10.17954 0.008632 -0.004214 0.009965
4.58675 7.79849 7.51514 0.006553 -0.001353 -0.004358
4.59122 9.77195 8.80318 -0.000235 -0.003830 0.012490
2.68458 13.59303 10.31759 -0.003506 0.031325 -0.030848
4.58375 13.67863 8.92717 -0.037609 0.053917 -0.038889
2.67411 11.74516 6.10513 0.003563 0.050718 -0.009418
2.64436 5.78455 10.21654 0.003121 -0.000336 0.002936
4.59431 11.75764 7.50541 0.009147 0.040034 0.016222
4.55981 5.80598 8.82945 0.003805 -0.006621 0.005704
4.62895 16.71609 8.00462 0.119110 -0.018428 -0.140899
2.70746 15.03260 5.63551 0.039072 -0.046857 -0.045108
0.85040 14.93512 2.29544 -0.001543 -0.014904 0.015765
2.56022 4.50817 5.86495 0.000319 0.002489 0.006358
0.64221 4.48005 2.34074 0.004344 0.003350 0.000748
2.78013 14.91314 0.51509 0.015845 -0.012165 -0.009016
0.95390 15.16267 8.15454 0.090401 -0.042307 0.015946
2.55898 4.47986 0.44517 0.002364 -0.001537 -0.000084
0.64476 4.52201 7.74383 0.000428 0.001910 -0.003772
6.54666 15.03366 5.71326 -0.013069 0.007640 0.003877
4.70799 14.94157 2.29462 0.017470 -0.016622 0.012623
6.39081 4.51022 5.86742 0.003170 0.001213 0.003372
4.47602 4.48188 2.34037 0.003324 0.007360 0.001795
6.60361 14.94204 0.48523 0.001035 -0.001509 -0.005787
4.54994 15.07587 8.05182 -0.046116 0.020501 -0.045008
6.39099 4.48133 0.44408 0.004827 0.010162 -0.003718
4.47578 4.51619 7.74581 0.001144 0.000840 -0.002813
0.08647 15.03064 1.64093 -0.013510 0.021532 -0.004718
7.15139 4.42386 6.51898 0.001986 -0.001916 -0.000599
1.40080 4.38796 1.68929 0.001274 -0.000301 0.003345
2.00915 15.04107 1.15358 -0.003175 -0.000415 0.009342
0.20832 15.76580 7.98180 -0.144704 0.076545 -0.010473
7.14941 4.39025 1.09614 -0.000957 0.000398 -0.003974
1.40634 4.43006 7.09418 0.002440 0.001546 0.002076
7.19056 15.76715 5.61341 -0.028571 -0.000912 -0.026556
3.93190 15.04507 1.65394 -0.000239 0.001060 0.015637
3.32059 4.41808 6.51594 0.001931 0.004589 -0.001139
5.23420 4.39146 1.68806 -0.001385 -0.001787 0.004315
5.83686 15.04918 1.13619 -0.006525 0.018398 0.017095
3.31764 4.38995 1.09696 -0.000323 -0.001538 -0.003131
5.23699 4.42739 7.09510 0.001614 -0.000770 0.003334
3.32602 18.90184 7.10152 -0.206921 1.498137 0.260014
3.60813 17.36362 6.80585 0.324177 0.166608 -0.341282
6.17072 17.08573 7.79905 0.167417 0.028236 -0.031561
2.78848 17.19219 4.17379 0.040483 -0.012868 -0.220763
4.27000 17.21941 9.47311 -0.101611 0.096611 -0.038911
1.01130 16.93444 5.93609 0.046195 0.109747 0.078707
3.19437 19.86725 7.31591 -0.432224 -0.540783 0.494977
4.50157 18.79238 5.63493 0.076410 -1.485109 0.179692
-----------------------------------------------------------------------------------
total drift: -0.008562 0.030153 -0.035494
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.4223800236 eV
energy without entropy= -444.3983495408 energy(sigma->0) = -444.41436986
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.923 0.056 1.704
2 0.723 0.926 0.061 1.710
3 0.725 0.924 0.057 1.705
4 0.723 0.931 0.062 1.717
5 0.705 0.923 0.165 1.794
6 0.710 0.926 0.152 1.788
7 0.726 0.939 0.059 1.724
8 0.706 0.915 0.148 1.769
9 0.726 0.940 0.060 1.726
10 0.706 0.916 0.149 1.771
11 0.626 0.951 0.483 2.059
12 0.725 0.926 0.057 1.708
13 0.723 0.930 0.062 1.716
14 0.725 0.924 0.057 1.706
15 0.724 0.922 0.060 1.706
16 0.711 0.926 0.152 1.788
17 0.705 0.923 0.166 1.794
18 0.726 0.920 0.056 1.701
19 0.706 0.916 0.149 1.771
20 0.726 0.915 0.055 1.696
21 0.706 0.915 0.149 1.770
22 0.724 0.924 0.057 1.705
23 0.723 0.925 0.061 1.710
24 0.725 0.923 0.056 1.704
25 0.723 0.931 0.062 1.716
26 0.705 0.915 0.167 1.787
27 0.711 0.920 0.152 1.783
28 0.726 0.941 0.060 1.727
29 0.706 0.915 0.148 1.770
30 0.726 0.938 0.059 1.723
31 0.706 0.916 0.149 1.771
32 0.725 0.925 0.057 1.707
33 0.723 0.930 0.062 1.715
34 0.725 0.925 0.057 1.707
35 0.723 0.924 0.060 1.707
36 0.710 0.928 0.153 1.791
37 0.704 0.915 0.166 1.785
38 0.725 0.920 0.056 1.701
39 0.706 0.917 0.149 1.772
40 0.725 0.917 0.055 1.698
41 0.706 0.915 0.149 1.770
42 0.624 0.949 0.484 2.057
43 1.238 2.969 0.005 4.212
44 1.247 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 2.937 0.009 4.193
48 1.245 2.945 0.010 4.200
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.189
51 1.244 2.944 0.010 4.197
52 1.247 2.936 0.009 4.192
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.247 2.935 0.009 4.191
56 1.237 2.968 0.005 4.209
57 1.247 2.932 0.009 4.188
58 1.247 2.933 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.148 0.006 0.000 0.154
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.145 0.006 0.000 0.151
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 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 0.129 0.006 0.000 0.135
74 0.999 2.079 0.007 3.084
75 1.473 3.755 0.005 5.233
76 1.475 3.752 0.006 5.233
77 1.475 3.749 0.006 5.229
78 1.472 3.755 0.005 5.232
79 1.471 3.739 0.006 5.216
80 1.498 3.570 0.001 5.070
--------------------------------------------------
tot 61.82 110.36 5.01 177.19
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): 800.269
User time (sec): 798.385
System time (sec): 1.884
Elapsed time (sec): 800.334
Maximum memory used (kb): 1586528.
Average memory used (kb): N/A
Minor page faults: 182423
Major page faults: 0
Voluntary context switches: 8569