iterations/neb0_image04_iter2_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 08:09:21
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 24 2.38 3 2.38 19 2.38
2 0.849 0.385 0.444- 12 2.35 25 2.35 4 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 2 2.36 3 2.36 23 2.36
5 0.856 0.542 0.437- 51 1.64 6 2.36 27 2.36 18 2.39
6 0.103 0.537 0.307- 44 1.68 9 2.35 5 2.36 26 2.36
7 0.848 0.458 0.066- 13 2.34 16 2.35 30 2.36 9 2.36
8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.458 0.193- 4 2.34 6 2.35 28 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38
11 0.350 0.656 0.519- 76 1.52 43 1.65 78 1.65 74 1.70
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.100 0.387 0.812- 13 2.36 33 2.36 14 2.36 20 2.38
16 0.851 0.537 0.950- 55 1.68 7 2.35 17 2.37 37 2.38
17 0.101 0.542 0.821- 48 1.60 16 2.37 36 2.38 20 2.39
18 0.850 0.464 0.562- 2 2.37 20 2.37 40 2.38 5 2.39
19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.100 0.465 0.692- 18 2.37 38 2.38 15 2.38 17 2.39
21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.349 0.385 0.444- 32 2.35 25 2.36 4 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 1 2.38 22 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.34 2 2.35 23 2.36 24 2.36
26 0.353 0.539 0.435- 43 1.63 27 2.36 6 2.36 38 2.38
27 0.606 0.540 0.310- 52 1.68 26 2.36 5 2.36 30 2.38
28 0.351 0.458 0.067- 33 2.34 36 2.35 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.601 0.459 0.196- 25 2.34 7 2.36 28 2.37 27 2.38
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.348 0.307 0.564- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.350 0.384 0.939- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.598 0.308 0.693- 35 2.36 32 2.37 12 2.37 41 2.39
35 0.599 0.386 0.812- 13 2.36 34 2.36 33 2.36 40 2.37
36 0.350 0.537 0.952- 47 1.68 28 2.35 37 2.37 17 2.38
37 0.599 0.540 0.822- 56 1.64 36 2.37 16 2.38 40 2.38
38 0.350 0.463 0.562- 23 2.37 40 2.38 26 2.38 20 2.38
39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.692- 35 2.37 38 2.38 18 2.38 37 2.38
41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.599 0.660 0.741- 77 1.59 75 1.61 56 1.64 74 1.68
43 0.344 0.591 0.524- 26 1.63 11 1.65
44 0.112 0.590 0.211- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.362 0.589 0.046- 62 1.01 36 1.68
48 0.109 0.599 0.757- 63 0.84 17 1.60
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.715- 65 1.01 21 1.69
51 0.855 0.594 0.526- 66 0.97 5 1.64
52 0.616 0.590 0.209- 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 0.044- 70 1.02 16 1.68
56 0.593 0.595 0.743- 37 1.64 42 1.64
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.594 0.151- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.183 0.173 0.156- 46 1.00
62 0.262 0.594 0.107- 47 1.01
63 0.053 0.624 0.727- 48 0.84
64 0.933 0.174 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.945 0.621 0.526- 51 0.97
67 0.514 0.594 0.151- 52 1.01
68 0.433 0.175 0.601- 45 1.01
69 0.683 0.174 0.156- 54 1.00
70 0.762 0.594 0.105- 55 1.02
71 0.433 0.174 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.452 0.737 0.643-
74 0.465 0.686 0.633- 42 1.68 11 1.70
75 0.801 0.675 0.721- 42 1.61
76 0.347 0.681 0.391- 11 1.52
77 0.554 0.681 0.876- 42 1.59
78 0.144 0.668 0.556- 11 1.65
79 0.428 0.793 0.665-
80 0.563 0.745 0.526-
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)
0.848463160 0.307200120 0.062977910
0.848929710 0.385164210 0.444478080
0.098320520 0.307091640 0.192894070
0.098701790 0.383181300 0.317916070
0.856267460 0.541688060 0.436846400
0.103209120 0.537345860 0.306906280
0.848221600 0.458396150 0.065802300
0.844811310 0.229329820 0.442094340
0.099102070 0.458327810 0.192608040
0.094738300 0.228640850 0.314021080
0.349941330 0.656228580 0.518893990
0.848639550 0.307721040 0.564527490
0.849251570 0.383714410 0.938924590
0.098502770 0.308288760 0.693817150
0.099616860 0.386518410 0.812491030
0.851060830 0.537025620 0.949916880
0.100538220 0.541589170 0.821274610
0.850447280 0.464117640 0.561844440
0.844800440 0.228581970 0.942690370
0.099796190 0.464992310 0.691911790
0.094867400 0.229526660 0.815009220
0.348345100 0.307185520 0.063053370
0.349191970 0.384712140 0.443978490
0.598469670 0.307228650 0.192757740
0.599355660 0.383376810 0.317756660
0.352954890 0.539337690 0.434506500
0.605591120 0.539522490 0.309924140
0.350918190 0.458237490 0.066964070
0.344758890 0.229113080 0.442033700
0.600556130 0.459493370 0.195677510
0.594812650 0.228752610 0.313932480
0.348263430 0.307438680 0.564465840
0.349651770 0.383750490 0.939269680
0.598404930 0.307930700 0.693367320
0.599436830 0.385861260 0.812316210
0.350199090 0.536771610 0.951555000
0.598576580 0.539995350 0.821951100
0.350030430 0.463163870 0.562412170
0.344792550 0.228580010 0.942798080
0.600345280 0.464138210 0.691711880
0.594755920 0.229341160 0.814959640
0.599439160 0.659988820 0.740775290
0.343993400 0.591250040 0.523559830
0.112217020 0.589565790 0.211087010
0.333848270 0.177803220 0.541083500
0.083686130 0.176955040 0.216026910
0.361660550 0.589000390 0.046241260
0.108587760 0.598693530 0.757467640
0.333780840 0.177003870 0.041082920
0.083990030 0.178723270 0.714556140
0.854847440 0.593915710 0.525739430
0.615657710 0.589566830 0.208963170
0.833763550 0.178121960 0.541422240
0.583989060 0.177081840 0.215882830
0.862015190 0.589543770 0.044026860
0.593070860 0.595222870 0.742856300
0.833942310 0.177015860 0.041010960
0.583811770 0.178457640 0.714753980
0.012302180 0.593615530 0.151056710
0.932993440 0.174850820 0.601623690
0.182651660 0.173434370 0.155854730
0.261997320 0.593569200 0.106571280
0.053096800 0.623843490 0.726635550
0.932820600 0.173561300 0.101307960
0.183373300 0.175176190 0.654565110
0.944960440 0.621081840 0.525959510
0.513650090 0.593968990 0.150838040
0.432921360 0.174506720 0.601365920
0.682897830 0.173579300 0.155637780
0.762491890 0.593539620 0.105164510
0.432807230 0.173524300 0.101235130
0.683120790 0.175073060 0.654639120
0.452083980 0.736783490 0.642841210
0.464996430 0.685703350 0.633452260
0.800860910 0.675408840 0.721470460
0.347097400 0.681129760 0.391201000
0.553628970 0.680687980 0.875920650
0.144299040 0.667556490 0.556242270
0.428215610 0.792629540 0.665359520
0.562835820 0.744698070 0.525534930
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)
0.84846316 0.30720012 0.06297791
0.84892971 0.38516421 0.44447808
0.09832052 0.30709164 0.19289407
0.09870179 0.38318130 0.31791607
0.85626746 0.54168806 0.43684640
0.10320912 0.53734586 0.30690628
0.84822160 0.45839615 0.06580230
0.84481131 0.22932982 0.44209434
0.09910207 0.45832781 0.19260804
0.09473830 0.22864085 0.31402108
0.34994133 0.65622858 0.51889399
0.84863955 0.30772104 0.56452749
0.84925157 0.38371441 0.93892459
0.09850277 0.30828876 0.69381715
0.09961686 0.38651841 0.81249103
0.85106083 0.53702562 0.94991688
0.10053822 0.54158917 0.82127461
0.85044728 0.46411764 0.56184444
0.84480044 0.22858197 0.94269037
0.09979619 0.46499231 0.69191179
0.09486740 0.22952666 0.81500922
0.34834510 0.30718552 0.06305337
0.34919197 0.38471214 0.44397849
0.59846967 0.30722865 0.19275774
0.59935566 0.38337681 0.31775666
0.35295489 0.53933769 0.43450650
0.60559112 0.53952249 0.30992414
0.35091819 0.45823749 0.06696407
0.34475889 0.22911308 0.44203370
0.60055613 0.45949337 0.19567751
0.59481265 0.22875261 0.31393248
0.34826343 0.30743868 0.56446584
0.34965177 0.38375049 0.93926968
0.59840493 0.30793070 0.69336732
0.59943683 0.38586126 0.81231621
0.35019909 0.53677161 0.95155500
0.59857658 0.53999535 0.82195110
0.35003043 0.46316387 0.56241217
0.34479255 0.22858001 0.94279808
0.60034528 0.46413821 0.69171188
0.59475592 0.22934116 0.81495964
0.59943916 0.65998882 0.74077529
0.34399340 0.59125004 0.52355983
0.11221702 0.58956579 0.21108701
0.33384827 0.17780322 0.54108350
0.08368613 0.17695504 0.21602691
0.36166055 0.58900039 0.04624126
0.10858776 0.59869353 0.75746764
0.33378084 0.17700387 0.04108292
0.08399003 0.17872327 0.71455614
0.85484744 0.59391571 0.52573943
0.61565771 0.58956683 0.20896317
0.83376355 0.17812196 0.54142224
0.58398906 0.17708184 0.21588283
0.86201519 0.58954377 0.04402686
0.59307086 0.59522287 0.74285630
0.83394231 0.17701586 0.04101096
0.58381177 0.17845764 0.71475398
0.01230218 0.59361553 0.15105671
0.93299344 0.17485082 0.60162369
0.18265166 0.17343437 0.15585473
0.26199732 0.59356920 0.10657128
0.05309680 0.62384349 0.72663555
0.93282060 0.17356130 0.10130796
0.18337330 0.17517619 0.65456511
0.94496044 0.62108184 0.52595951
0.51365009 0.59396899 0.15083804
0.43292136 0.17450672 0.60136592
0.68289783 0.17357930 0.15563778
0.76249189 0.59353962 0.10516451
0.43280723 0.17352430 0.10123513
0.68312079 0.17507306 0.65463912
0.45208398 0.73678349 0.64284121
0.46499643 0.68570335 0.63345226
0.80086091 0.67540884 0.72147046
0.34709740 0.68112976 0.39120100
0.55362897 0.68068798 0.87592065
0.14429904 0.66755649 0.55624227
0.42821561 0.79262954 0.66535952
0.56283582 0.74469807 0.52553493
position of ions in cartesian coordinates (Angst):
6.50185804 7.78021168 0.68250798
6.50543326 9.75474582 4.81692452
0.75343998 7.77746429 2.09044319
0.75636169 9.70452624 3.44533911
6.56166317 13.71890015 4.73421802
0.79090181 13.60892872 3.32602315
6.50000694 11.60943257 0.71311663
6.47387355 5.80805289 4.79109131
0.75942907 11.60770178 2.08734341
0.72598907 5.79060390 3.40312809
2.68163541 16.61977626 5.62338908
6.50320974 7.79340460 6.11793119
6.50789971 9.71802789 10.17536990
0.75483658 7.80778279 7.51907685
0.76337396 9.78904256 8.80517654
6.52176425 13.60081826 10.29449621
0.77043443 13.71639564 8.90036648
6.51706255 11.75433617 6.08885428
6.47379025 5.78911269 10.21618064
0.76474818 11.77648824 7.49842797
0.72697837 5.81303810 8.83246682
2.66940334 7.77984192 0.68332576
2.67589299 9.74329660 4.81151033
4.58613293 7.78093424 2.08896575
4.59292236 9.70947777 3.44361154
2.70472862 13.65937420 4.70885991
4.64070531 13.66405449 3.35872849
2.68912118 11.60541432 0.72570704
2.64192185 5.80256369 4.79043414
4.60212168 11.63722099 2.12060805
4.55810882 5.79343435 3.40216791
2.66877749 7.78625350 6.11726307
2.67941648 9.71894166 10.17910973
4.58563682 7.79871449 7.51420192
4.59354437 9.77239944 8.80328197
2.68361065 13.59438515 10.31224894
4.58695219 13.67603023 8.90769778
2.68231819 11.73018080 6.09500691
2.64217979 5.78906305 10.21734792
4.60050592 11.75485713 7.49626149
4.55767409 5.80834009 8.83192951
4.59356223 16.71500885 8.02797442
2.63605582 14.97411676 5.67395400
0.85993025 14.93146111 2.28760481
2.55831268 4.50307991 5.86386257
0.64129518 4.48159873 2.34113979
2.77144096 14.91714168 0.50112856
0.83211886 15.16263208 8.20887376
2.55779596 4.48283541 0.44522629
0.64362400 4.52638128 7.74383067
6.55078142 15.04162805 5.69757490
4.71784660 14.93148745 2.26458820
6.38921346 4.51115238 5.86753358
4.47516657 4.48481010 2.33957836
6.60570860 14.93090343 0.47713053
4.54476131 15.07473345 8.05052687
6.39058332 4.48313907 0.44444644
4.47380797 4.51965388 7.74597472
0.09427284 15.03402564 1.63704084
7.14962203 4.42830684 6.51995235
1.39967794 4.39243354 1.68903823
2.00771166 15.03285227 1.15494067
0.40688609 15.79958500 7.87473838
7.14829754 4.39564820 1.09790070
1.40520794 4.43654722 7.09369228
7.24132635 15.72964290 5.69995996
3.93615200 15.04297743 1.63467106
3.31751967 4.41959209 6.51715883
5.23311436 4.39610407 1.68668709
5.84305160 15.03210312 1.13969514
3.31664508 4.39471113 1.09711142
5.23482293 4.43393533 7.09449435
3.46436475 18.65992602 6.96663733
3.56331414 17.36626018 6.86488684
6.13707724 17.10553936 7.81876296
2.65984209 17.25042853 4.23954695
4.24251416 17.23923992 9.49257982
1.10577797 16.90666918 6.02814210
3.28145904 20.07429426 7.21067411
4.31306717 18.86037226 5.69535868
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 38132
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 38184
maximum and minimum number of plane-waves per node : 38281 38132
maximum number of plane-waves: 38281
maximum index in each direction:
IXMAX= 12 IYMAX= 41 IZMAX= 17
IXMIN= -12 IYMIN= -41 IZMIN= -18
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 168 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 810225. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9210. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2357
Maximum index for augmentation-charges 4210 (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) : 0.2097283E+04 (-0.1161407E+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 = 22691.99784585
-Hartree energ DENC = -36863.27672305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.10069311
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.03898524
eigenvalues EBANDS = -541.66552938
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2097.28262465 eV
energy without entropy = 2097.24363941 energy(sigma->0) = 2097.26962957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.2236011E+04 (-0.2147966E+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 = 22691.99784585
-Hartree energ DENC = -36863.27672305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.10069311
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00092633
eigenvalues EBANDS = -2777.63847556
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.72838045 eV
energy without entropy = -138.72930678 energy(sigma->0) = -138.72868922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.3255895E+03 (-0.3219941E+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 = 22691.99784585
-Hartree energ DENC = -36863.27672305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.10069311
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02853901
eigenvalues EBANDS = -3103.19854597
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -464.31791619 eV
energy without entropy = -464.28937718 energy(sigma->0) = -464.30840319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1226744E+02 (-0.1222230E+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 = 22691.99784585
-Hartree energ DENC = -36863.27672305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.10069311
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02864101
eigenvalues EBANDS = -3115.46588073
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.58535295 eV
energy without entropy = -476.55671194 energy(sigma->0) = -476.57580595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.4698346E+00 (-0.4695406E+00)
number of electron 325.9999821 magnetization
augmentation part 12.3501905 magnetization
Broyden mixing:
rms(total) = 0.43474E+01 rms(broyden)= 0.43444E+01
rms(prec ) = 0.45444E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22691.99784585
-Hartree energ DENC = -36863.27672305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.10069311
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02868270
eigenvalues EBANDS = -3115.93567361
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.05518753 eV
energy without entropy = -477.02650483 energy(sigma->0) = -477.04562663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.3117491E+02 (-0.1479091E+02)
number of electron 325.9999867 magnetization
augmentation part 8.6660675 magnetization
Broyden mixing:
rms(total) = 0.33295E+01 rms(broyden)= 0.33248E+01
rms(prec ) = 0.35067E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7021
0.7021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22691.99784585
-Hartree energ DENC = -37258.61094097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.15583692
PAW double counting = 20022.94449398 -19354.45154177
entropy T*S EENTRO = 0.02455857
eigenvalues EBANDS = -2709.82240223
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.88027545 eV
energy without entropy = -445.90483402 energy(sigma->0) = -445.88846164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.3197360E+01 (-0.8329516E+01)
number of electron 325.9999847 magnetization
augmentation part 9.5315507 magnetization
Broyden mixing:
rms(total) = 0.18483E+01 rms(broyden)= 0.18429E+01
rms(prec ) = 0.19598E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8508
1.2072 0.4944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22691.99784585
-Hartree energ DENC = -37290.08279769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.62848955
PAW double counting = 25141.11022408 -24471.22356875
entropy T*S EENTRO = -0.02997588
eigenvalues EBANDS = -2683.35972634
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -449.07763498 eV
energy without entropy = -449.04765910 energy(sigma->0) = -449.06764302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.6091897E+01 (-0.8367624E+00)
number of electron 325.9999847 magnetization
augmentation part 9.5417465 magnetization
Broyden mixing:
rms(total) = 0.11025E+01 rms(broyden)= 0.11021E+01
rms(prec ) = 0.12034E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1917
0.5645 0.9689 2.0418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22691.99784585
-Hartree energ DENC = -37326.99064597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.17862637
PAW double counting = 30199.67953858 -29530.66577488
entropy T*S EENTRO = 0.00623111
eigenvalues EBANDS = -2644.07343364
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.98573838 eV
energy without entropy = -442.99196949 energy(sigma->0) = -442.98781542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.8153603E+01 (-0.5484563E+01)
number of electron 325.9999856 magnetization
augmentation part 7.4417641 magnetization
Broyden mixing:
rms(total) = 0.34723E+01 rms(broyden)= 0.34693E+01
rms(prec ) = 0.39725E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8973
1.9423 1.0017 0.5272 0.1178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22691.99784585
-Hartree energ DENC = -37337.08103157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.75133418
PAW double counting = 35512.83582091 -34844.83438332
entropy T*S EENTRO = -0.01240797
eigenvalues EBANDS = -2646.67839410
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -451.13934182 eV
energy without entropy = -451.12693385 energy(sigma->0) = -451.13520583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.8037200E+01 (-0.1733744E+01)
number of electron 325.9999861 magnetization
augmentation part 8.9918316 magnetization
Broyden mixing:
rms(total) = 0.93646E+00 rms(broyden)= 0.92534E+00
rms(prec ) = 0.98622E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7976
1.9402 1.0174 0.5286 0.2510 0.2510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22691.99784585
-Hartree energ DENC = -37342.78385441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.41331703
PAW double counting = 34926.74322920 -34258.15273766
entropy T*S EENTRO = 0.06352996
eigenvalues EBANDS = -2632.26534645
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.10214228 eV
energy without entropy = -443.16567224 energy(sigma->0) = -443.12331893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.8288584E-01 (-0.8277746E+00)
number of electron 325.9999844 magnetization
augmentation part 8.8971059 magnetization
Broyden mixing:
rms(total) = 0.13501E+01 rms(broyden)= 0.13396E+01
rms(prec ) = 0.14330E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6916
1.9093 1.0280 0.5191 0.3027 0.3027 0.0876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22691.99784585
-Hartree energ DENC = -37342.40282146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.66575504
PAW double counting = 35026.61009714 -34357.94981244
entropy T*S EENTRO = 0.07010955
eigenvalues EBANDS = -2633.05807600
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.18502812 eV
energy without entropy = -443.25513767 energy(sigma->0) = -443.20839797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.7408830E+00 (-0.3243393E+00)
number of electron 325.9999861 magnetization
augmentation part 9.0073747 magnetization
Broyden mixing:
rms(total) = 0.70489E+00 rms(broyden)= 0.69634E+00
rms(prec ) = 0.74631E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7455
1.9213 0.9512 0.7595 0.7595 0.5024 0.2246 0.1002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22691.99784585
-Hartree energ DENC = -37345.11594097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.72667543
PAW double counting = 35015.96436953 -34347.19246745
entropy T*S EENTRO = -0.04288430
eigenvalues EBANDS = -2629.66361740
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.44414510 eV
energy without entropy = -442.40126080 energy(sigma->0) = -442.42985033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.4022443E+00 (-0.4658395E-01)
number of electron 325.9999854 magnetization
augmentation part 9.0988782 magnetization
Broyden mixing:
rms(total) = 0.35797E+00 rms(broyden)= 0.35655E+00
rms(prec ) = 0.38808E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8366
1.9895 1.2238 1.2238 0.8916 0.5358 0.4935 0.2351 0.0993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22691.99784585
-Hartree energ DENC = -37353.30086035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.01873177
PAW double counting = 35007.44241305 -34338.52331565
entropy T*S EENTRO = -0.06905009
eigenvalues EBANDS = -2621.48953959
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.04190080 eV
energy without entropy = -441.97285070 energy(sigma->0) = -442.01888410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.6629669E+00 (-0.5999846E+00)
number of electron 325.9999848 magnetization
augmentation part 9.5630956 magnetization
Broyden mixing:
rms(total) = 0.79700E+00 rms(broyden)= 0.79090E+00
rms(prec ) = 0.90612E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7842
2.1556 1.1290 1.1290 0.7466 0.7466 0.4142 0.4014 0.2361 0.0993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22691.99784585
-Hartree energ DENC = -37364.30950771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.48492410
PAW double counting = 35008.90149046 -34339.74872035
entropy T*S EENTRO = 0.00998038
eigenvalues EBANDS = -2611.92275467
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.70486774 eV
energy without entropy = -442.71484811 energy(sigma->0) = -442.70819453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.7639703E+00 (-0.2802167E-01)
number of electron 325.9999851 magnetization
augmentation part 9.2608904 magnetization
Broyden mixing:
rms(total) = 0.26109E+00 rms(broyden)= 0.25596E+00
rms(prec ) = 0.27810E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8006
2.2525 1.1512 1.0411 1.0411 0.6834 0.6834 0.4956 0.3190 0.2398 0.0992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22691.99784585
-Hartree energ DENC = -37360.53525501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.75934145
PAW double counting = 35163.62340137 -34494.46715609
entropy T*S EENTRO = -0.05249138
eigenvalues EBANDS = -2615.14845784
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -441.94089746 eV
energy without entropy = -441.88840608 energy(sigma->0) = -441.92340033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.6481207E-01 (-0.7047356E-01)
number of electron 325.9999853 magnetization
augmentation part 9.1138846 magnetization
Broyden mixing:
rms(total) = 0.28175E+00 rms(broyden)= 0.27952E+00
rms(prec ) = 0.30281E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8461
2.1114 1.5150 1.2942 1.2942 0.6385 0.6385 0.6288 0.4249 0.4249 0.2375
0.0992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22691.99784585
-Hartree energ DENC = -37357.80282848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.81605687
PAW double counting = 35247.35408660 -34578.17704473
entropy T*S EENTRO = -0.05708561
eigenvalues EBANDS = -2618.01861423
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.00570953 eV
energy without entropy = -441.94862392 energy(sigma->0) = -441.98668099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.1481932E-01 (-0.7189836E-02)
number of electron 325.9999853 magnetization
augmentation part 9.1698949 magnetization
Broyden mixing:
rms(total) = 0.15628E+00 rms(broyden)= 0.15592E+00
rms(prec ) = 0.16834E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8503
2.4158 1.7394 1.0693 0.9316 0.9316 0.6620 0.6620 0.5776 0.4943 0.3825
0.2377 0.0992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22691.99784585
-Hartree energ DENC = -37357.22131445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.81143212
PAW double counting = 35166.67689450 -34497.42240583
entropy T*S EENTRO = -0.04602879
eigenvalues EBANDS = -2618.66918783
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -441.99089021 eV
energy without entropy = -441.94486142 energy(sigma->0) = -441.97554728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.3638985E-02 (-0.9316730E-02)
number of electron 325.9999854 magnetization
augmentation part 9.2386299 magnetization
Broyden mixing:
rms(total) = 0.66786E-01 rms(broyden)= 0.63070E-01
rms(prec ) = 0.70393E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8210
2.4384 1.6878 1.3209 0.8835 0.8835 0.6383 0.6383 0.6119 0.5216 0.2377
0.3560 0.3560 0.0992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22691.99784585
-Hartree energ DENC = -37358.37915015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.89587050
PAW double counting = 35146.82514767 -34477.52853211
entropy T*S EENTRO = -0.04400184
eigenvalues EBANDS = -2617.64358332
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -441.99452919 eV
energy without entropy = -441.95052736 energy(sigma->0) = -441.97986192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.1098267E-01 (-0.1138609E-02)
number of electron 325.9999854 magnetization
augmentation part 9.2243739 magnetization
Broyden mixing:
rms(total) = 0.25317E-01 rms(broyden)= 0.25249E-01
rms(prec ) = 0.29375E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8690
2.5008 1.6980 1.6980 0.8873 0.8873 0.8234 0.8234 0.6027 0.6027 0.4499
0.4499 0.4054 0.2377 0.0992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22691.99784585
-Hartree energ DENC = -37358.34316152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.91306681
PAW double counting = 35148.08274797 -34478.78634401
entropy T*S EENTRO = -0.04576083
eigenvalues EBANDS = -2617.70578034
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.00551186 eV
energy without entropy = -441.95975104 energy(sigma->0) = -441.99025825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) :-0.2981998E-02 (-0.2309748E-03)
number of electron 325.9999854 magnetization
augmentation part 9.2240034 magnetization
Broyden mixing:
rms(total) = 0.23014E-01 rms(broyden)= 0.22944E-01
rms(prec ) = 0.27448E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9121
2.6214 2.1532 1.3748 1.3748 0.9435 0.9435 0.6235 0.6235 0.6997 0.6997
0.4771 0.4050 0.4050 0.2377 0.0992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22691.99784585
-Hartree energ DENC = -37358.37649180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.94969885
PAW double counting = 35143.33040590 -34474.03255359
entropy T*S EENTRO = -0.04566553
eigenvalues EBANDS = -2617.71360773
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.00849386 eV
energy without entropy = -441.96282833 energy(sigma->0) = -441.99327202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.2693466E-02 (-0.4036354E-03)
number of electron 325.9999854 magnetization
augmentation part 9.2116307 magnetization
Broyden mixing:
rms(total) = 0.14104E-01 rms(broyden)= 0.13882E-01
rms(prec ) = 0.15850E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9751
2.8703 2.1581 2.1581 1.0130 1.0130 0.8820 0.8820 0.8680 0.8680 0.6295
0.6295 0.4648 0.4143 0.4143 0.2377 0.0992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22691.99784585
-Hartree energ DENC = -37357.59936088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95400752
PAW double counting = 35133.77063056 -34464.46653591
entropy T*S EENTRO = -0.04480480
eigenvalues EBANDS = -2618.50484387
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.01118733 eV
energy without entropy = -441.96638253 energy(sigma->0) = -441.99625240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.3250184E-02 (-0.1125687E-03)
number of electron 325.9999854 magnetization
augmentation part 9.2092460 magnetization
Broyden mixing:
rms(total) = 0.16132E-01 rms(broyden)= 0.16057E-01
rms(prec ) = 0.17913E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0090
3.2425 2.3129 2.1506 1.2403 1.2403 0.8956 0.8956 0.9079 0.6293 0.6293
0.6888 0.6888 0.4669 0.4133 0.4133 0.2377 0.0992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22691.99784585
-Hartree energ DENC = -37357.05006944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95958142
PAW double counting = 35137.33661278 -34468.03551444
entropy T*S EENTRO = -0.04497239
eigenvalues EBANDS = -2619.05979549
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.01443751 eV
energy without entropy = -441.96946512 energy(sigma->0) = -441.99944671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.1558706E-02 (-0.2412383E-03)
number of electron 325.9999854 magnetization
augmentation part 9.2180161 magnetization
Broyden mixing:
rms(total) = 0.16981E-01 rms(broyden)= 0.16826E-01
rms(prec ) = 0.18356E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9917
3.1684 2.3752 2.0634 1.1454 1.1454 1.0123 0.9195 0.9195 0.7562 0.7562
0.6268 0.6268 0.7094 0.4650 0.4121 0.4121 0.2377 0.0992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22691.99784585
-Hartree energ DENC = -37356.92260598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95931384
PAW double counting = 35132.31447155 -34463.01351755
entropy T*S EENTRO = -0.04708654
eigenvalues EBANDS = -2619.18629159
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.01599622 eV
energy without entropy = -441.96890968 energy(sigma->0) = -442.00030070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.3939161E-03 (-0.3284328E-04)
number of electron 325.9999854 magnetization
augmentation part 9.2176462 magnetization
Broyden mixing:
rms(total) = 0.79460E-02 rms(broyden)= 0.79259E-02
rms(prec ) = 0.88475E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0870
4.0784 2.6210 2.3389 1.3273 1.3273 1.1144 1.1144 0.9170 0.9170 0.6288
0.6288 0.6996 0.6996 0.0992 0.2377 0.6146 0.4124 0.4124 0.4647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22691.99784585
-Hartree energ DENC = -37356.79185339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95780125
PAW double counting = 35132.39859328 -34463.09822053
entropy T*S EENTRO = -0.04650271
eigenvalues EBANDS = -2619.31592809
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.01639013 eV
energy without entropy = -441.96988742 energy(sigma->0) = -442.00088923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) :-0.1560063E-02 (-0.3820387E-04)
number of electron 325.9999854 magnetization
augmentation part 9.2169564 magnetization
Broyden mixing:
rms(total) = 0.35934E-02 rms(broyden)= 0.35256E-02
rms(prec ) = 0.39521E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1002
4.7417 2.6028 2.0796 1.4966 1.4966 1.1360 0.9083 0.9083 0.6298 0.6298
0.7811 0.7811 0.7647 0.7647 0.6560 0.0992 0.2377 0.4123 0.4123 0.4652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22691.99784585
-Hartree energ DENC = -37356.40503577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95894365
PAW double counting = 35136.45024244 -34467.15389424
entropy T*S EENTRO = -0.04606151
eigenvalues EBANDS = -2619.70186483
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.01795020 eV
energy without entropy = -441.97188868 energy(sigma->0) = -442.00259636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.2901773E-03 (-0.1055302E-04)
number of electron 325.9999854 magnetization
augmentation part 9.2155417 magnetization
Broyden mixing:
rms(total) = 0.26899E-02 rms(broyden)= 0.26707E-02
rms(prec ) = 0.29090E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1063
4.9086 2.6114 2.1745 1.5717 1.5717 1.2316 0.8868 0.8868 0.9059 0.9059
0.6280 0.6280 0.7457 0.7457 0.0992 0.2377 0.6675 0.4123 0.4123 0.4652
0.5348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22691.99784585
-Hartree energ DENC = -37356.26219920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95723904
PAW double counting = 35135.19795103 -34465.90079766
entropy T*S EENTRO = -0.04595952
eigenvalues EBANDS = -2619.84419412
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.01824037 eV
energy without entropy = -441.97228085 energy(sigma->0) = -442.00292053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1296
total energy-change (2. order) :-0.1202418E-03 (-0.2291205E-05)
number of electron 325.9999854 magnetization
augmentation part 9.2153507 magnetization
Broyden mixing:
rms(total) = 0.28881E-02 rms(broyden)= 0.28831E-02
rms(prec ) = 0.31581E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1902
5.9333 2.8690 2.1526 2.1526 1.3380 1.3380 1.0591 1.0591 0.9411 0.9411
0.6290 0.6290 0.7527 0.7527 0.7021 0.7021 0.0992 0.2377 0.6071 0.4652
0.4124 0.4124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22691.99784585
-Hartree energ DENC = -37356.20798079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95668454
PAW double counting = 35135.85145150 -34466.55397962
entropy T*S EENTRO = -0.04586677
eigenvalues EBANDS = -2619.89838953
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.01836062 eV
energy without entropy = -441.97249385 energy(sigma->0) = -442.00307169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.2277263E-03 (-0.1173447E-04)
number of electron 325.9999854 magnetization
augmentation part 9.2175460 magnetization
Broyden mixing:
rms(total) = 0.27425E-02 rms(broyden)= 0.27129E-02
rms(prec ) = 0.30937E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2068
6.4170 3.0131 2.2662 2.2662 1.4227 1.4227 0.9736 0.9736 0.9126 0.9126
0.9265 0.0992 0.6288 0.6288 0.7314 0.7314 0.2377 0.6492 0.6492 0.4124
0.4124 0.4652 0.6034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22691.99784585
-Hartree energ DENC = -37356.12183550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95454418
PAW double counting = 35135.38554098 -34466.08719178
entropy T*S EENTRO = -0.04601748
eigenvalues EBANDS = -2619.98334879
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.01858834 eV
energy without entropy = -441.97257086 energy(sigma->0) = -442.00324918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) :-0.6343686E-04 (-0.1394082E-05)
number of electron 325.9999854 magnetization
augmentation part 9.2178130 magnetization
Broyden mixing:
rms(total) = 0.30141E-02 rms(broyden)= 0.30115E-02
rms(prec ) = 0.34338E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1960
6.5062 2.9631 2.2142 2.2142 1.5576 1.5576 0.9450 0.9450 0.9579 0.9579
0.6286 0.6286 0.8668 0.7746 0.7746 0.0992 0.2377 0.7787 0.6124 0.6124
0.4124 0.4124 0.4652 0.5828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22691.99784585
-Hartree energ DENC = -37356.09233795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95432220
PAW double counting = 35135.17873863 -34465.88055204
entropy T*S EENTRO = -0.04606104
eigenvalues EBANDS = -2620.01248163
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.01865178 eV
energy without entropy = -441.97259074 energy(sigma->0) = -442.00329810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.8060331E-05 (-0.7608913E-06)
number of electron 325.9999854 magnetization
augmentation part 9.2178130 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22691.99784585
-Hartree energ DENC = -37356.08310525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95469345
PAW double counting = 35135.51972272 -34466.22202806
entropy T*S EENTRO = -0.04604112
eigenvalues EBANDS = -2620.02162163
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.01865984 eV
energy without entropy = -441.97261872 energy(sigma->0) = -442.00331280
--------------------------------------------------------------------------------------------------------
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 -89.8592 2 -89.8988 3 -89.8575 4 -89.8704 5 -90.0077
6 -90.0040 7 -89.7332 8 -90.1946 9 -89.7438 10 -90.1866
11 -90.7129 12 -89.8324 13 -89.8808 14 -89.8485 15 -89.9429
16 -90.0100 17 -90.1122 18 -89.8575 19 -90.1824 20 -89.8795
21 -90.1952 22 -89.8582 23 -89.9062 24 -89.8594 25 -89.8631
26 -90.1364 27 -90.0439 28 -89.7349 29 -90.1970 30 -89.7538
31 -90.1903 32 -89.8344 33 -89.8827 34 -89.8389 35 -89.9243
36 -90.0187 37 -90.1767 38 -89.8876 39 -90.1829 40 -89.8988
41 -90.1933 42 -90.5586 43 -76.9802 44 -76.8585 45 -76.9637
46 -76.9655 47 -76.7832 48 -76.8291 49 -76.9657 50 -76.9676
51 -76.6110 52 -76.9037 53 -76.9597 54 -76.9652 55 -76.7876
56 -76.7853 57 -76.9660 58 -76.9601 59 -40.0532 60 -40.2666
61 -40.2976 62 -39.9661 63 -43.4410 64 -40.2942 65 -40.2699
66 -40.4490 67 -40.0546 68 -40.2744 69 -40.2945 70 -39.9303
71 -40.2962 72 -40.2637 73 -36.4973 74 -68.9722 75 -80.6754
76 -81.2171 77 -80.5948 78 -80.4250 79 -77.2119 80 -78.3983
E-fermi : -0.8772 XC(G=0): -5.5433 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.7516 2.00000
2 -25.0827 2.00000
3 -24.5468 2.00000
4 -24.4339 2.00000
5 -21.7455 2.00000
6 -21.7026 2.00000
7 -21.6595 2.00000
8 -21.6591 2.00000
9 -21.5557 2.00000
10 -21.1714 2.00000
11 -21.1710 2.00000
12 -21.1689 2.00000
13 -21.1654 2.00000
14 -21.1162 2.00000
15 -21.0710 2.00000
16 -21.0122 2.00000
17 -20.9385 2.00000
18 -20.8067 2.00000
19 -20.7320 2.00000
20 -20.6713 2.00000
21 -20.4909 2.00000
22 -20.0932 2.00000
23 -16.1012 2.00000
24 -12.3935 2.00000
25 -11.7779 2.00000
26 -11.4734 2.00000
27 -11.3287 2.00000
28 -11.2533 2.00000
29 -10.9872 2.00000
30 -10.8123 2.00000
31 -10.7572 2.00000
32 -10.6613 2.00000
33 -10.5024 2.00000
34 -10.3867 2.00000
35 -10.3448 2.00000
36 -10.2604 2.00000
37 -10.2309 2.00000
38 -10.1445 2.00000
39 -10.0791 2.00000
40 -10.0626 2.00000
41 -9.7758 2.00000
42 -9.7525 2.00000
43 -9.6708 2.00000
44 -9.6672 2.00000
45 -9.6379 2.00000
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48 -9.1520 2.00000
49 -9.1163 2.00000
50 -8.9258 2.00000
51 -8.8891 2.00000
52 -8.7512 2.00000
53 -8.6995 2.00000
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55 -8.3830 2.00000
56 -8.1968 2.00000
57 -8.1109 2.00000
58 -8.0142 2.00000
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60 -7.8199 2.00000
61 -7.7316 2.00000
62 -7.6481 2.00000
63 -7.6406 2.00000
64 -7.5581 2.00000
65 -7.2266 2.00000
66 -7.1650 2.00000
67 -7.0911 2.00000
68 -7.0628 2.00000
69 -6.9816 2.00000
70 -6.9619 2.00000
71 -6.9540 2.00000
72 -6.8931 2.00000
73 -6.8438 2.00000
74 -6.7692 2.00000
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77 -6.5647 2.00000
78 -6.4343 2.00000
79 -6.3545 2.00000
80 -6.2528 2.00000
81 -6.0807 2.00000
82 -5.9349 2.00000
83 -5.8678 2.00000
84 -5.8145 2.00000
85 -5.7436 2.00000
86 -5.7344 2.00000
87 -5.7001 2.00000
88 -5.6633 2.00000
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90 -5.5626 2.00000
91 -5.4969 2.00000
92 -5.3743 2.00000
93 -5.2618 2.00000
94 -5.1766 2.00000
95 -5.1284 2.00000
96 -5.0846 2.00000
97 -5.0203 2.00000
98 -4.9923 2.00000
99 -4.9901 2.00000
100 -4.9167 2.00000
101 -4.8645 2.00000
102 -4.8188 2.00000
103 -4.8138 2.00000
104 -4.7419 2.00000
105 -4.7071 2.00000
106 -4.6811 2.00000
107 -4.6589 2.00000
108 -4.6250 2.00000
109 -4.5827 2.00000
110 -4.5776 2.00000
111 -4.5152 2.00000
112 -4.4865 2.00000
113 -4.4714 2.00000
114 -4.4222 2.00000
115 -4.3934 2.00000
116 -4.3649 2.00000
117 -4.2388 2.00000
118 -4.1693 2.00000
119 -4.1619 2.00000
120 -4.1179 2.00000
121 -4.1030 2.00000
122 -4.0778 2.00000
123 -3.8372 2.00000
124 -3.7645 2.00000
125 -3.7500 2.00000
126 -3.7345 2.00000
127 -3.6702 2.00000
128 -3.6294 2.00000
129 -3.5730 2.00000
130 -3.5268 2.00000
131 -3.5072 2.00000
132 -3.4842 2.00000
133 -3.4830 2.00000
134 -3.2202 2.00000
135 -3.1836 2.00000
136 -2.7765 2.00000
137 -2.6771 2.00000
138 -2.6567 2.00000
139 -2.5712 2.00000
140 -2.4713 2.00000
141 -2.3591 2.00000
142 -2.3568 2.00000
143 -2.3498 2.00000
144 -2.3207 2.00000
145 -2.2936 2.00000
146 -2.2662 2.00000
147 -2.2593 2.00000
148 -2.2430 2.00000
149 -2.1967 2.00000
150 -2.1338 2.00000
151 -2.1095 2.00000
152 -1.9870 2.00000
153 -1.9636 2.00000
154 -1.8600 2.00000
155 -1.7927 2.00000
156 -1.6816 2.00000
157 -1.6412 2.00000
158 -1.4519 2.00037
159 -1.2033 2.04334
160 -1.0843 2.05686
161 -0.9946 1.82814
162 -0.9584 1.62809
163 -0.8584 0.84136
164 -0.6688 -0.05795
165 0.2828 -0.00000
166 0.6095 -0.00000
167 0.6154 -0.00000
168 0.6745 -0.00000
169 0.6791 -0.00000
170 0.6819 -0.00000
171 0.8569 -0.00000
172 0.8903 -0.00000
173 0.9386 -0.00000
174 0.9622 -0.00000
175 1.0246 -0.00000
176 1.1708 -0.00000
177 1.2039 -0.00000
178 1.3513 -0.00000
179 1.5139 -0.00000
180 1.5870 -0.00000
181 1.6715 -0.00000
182 1.6836 -0.00000
183 2.0416 -0.00000
184 2.0488 -0.00000
185 2.1141 -0.00000
186 2.1973 -0.00000
187 2.1987 -0.00000
188 2.2534 -0.00000
189 2.3819 -0.00000
190 2.4032 -0.00000
191 2.4341 -0.00000
192 2.4560 -0.00000
193 2.4933 -0.00000
194 2.5102 -0.00000
195 2.5464 -0.00000
196 2.7768 -0.00000
197 2.7904 -0.00000
198 2.8529 -0.00000
199 2.9657 -0.00000
200 3.1114 -0.00000
201 3.1467 -0.00000
202 3.1606 -0.00000
203 3.1711 -0.00000
204 3.1846 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.7509 2.00000
2 -25.0818 2.00000
3 -24.5466 2.00000
4 -24.4332 2.00000
5 -21.7425 2.00000
6 -21.5551 2.00000
7 -21.5458 2.00000
8 -21.5435 2.00000
9 -21.5123 2.00000
10 -21.5105 2.00000
11 -21.5081 2.00000
12 -21.4665 2.00000
13 -21.0703 2.00000
14 -20.9400 2.00000
15 -20.8528 2.00000
16 -20.8504 2.00000
17 -20.8133 2.00000
18 -20.8102 2.00000
19 -20.8071 2.00000
20 -20.6588 2.00000
21 -20.6442 2.00000
22 -20.0924 2.00000
23 -16.1005 2.00000
24 -11.8893 2.00000
25 -11.8558 2.00000
26 -11.5102 2.00000
27 -11.2376 2.00000
28 -11.1345 2.00000
29 -11.0038 2.00000
30 -10.9049 2.00000
31 -10.8546 2.00000
32 -10.8338 2.00000
33 -10.7625 2.00000
34 -10.6277 2.00000
35 -10.5811 2.00000
36 -10.4032 2.00000
37 -10.3632 2.00000
38 -10.3368 2.00000
39 -10.3086 2.00000
40 -9.9267 2.00000
41 -9.8314 2.00000
42 -9.7644 2.00000
43 -9.6543 2.00000
44 -9.6235 2.00000
45 -9.5517 2.00000
46 -9.4721 2.00000
47 -9.4334 2.00000
48 -9.3858 2.00000
49 -9.3829 2.00000
50 -8.7954 2.00000
51 -8.7069 2.00000
52 -8.7040 2.00000
53 -8.4885 2.00000
54 -8.4779 2.00000
55 -8.4155 2.00000
56 -8.3001 2.00000
57 -8.1358 2.00000
58 -8.0231 2.00000
59 -7.8876 2.00000
60 -7.5635 2.00000
61 -7.5418 2.00000
62 -7.5158 2.00000
63 -7.4798 2.00000
64 -7.4186 2.00000
65 -7.3957 2.00000
66 -7.1763 2.00000
67 -7.0807 2.00000
68 -6.9256 2.00000
69 -6.9132 2.00000
70 -6.8869 2.00000
71 -6.7036 2.00000
72 -6.6819 2.00000
73 -6.5912 2.00000
74 -6.4844 2.00000
75 -6.4208 2.00000
76 -6.2102 2.00000
77 -6.0983 2.00000
78 -6.0424 2.00000
79 -5.9698 2.00000
80 -5.9469 2.00000
81 -5.9168 2.00000
82 -5.8547 2.00000
83 -5.8508 2.00000
84 -5.6851 2.00000
85 -5.6542 2.00000
86 -5.6426 2.00000
87 -5.5933 2.00000
88 -5.4670 2.00000
89 -5.4600 2.00000
90 -5.4451 2.00000
91 -5.3690 2.00000
92 -5.3638 2.00000
93 -5.3486 2.00000
94 -5.2410 2.00000
95 -5.2244 2.00000
96 -5.1910 2.00000
97 -5.1673 2.00000
98 -5.0907 2.00000
99 -5.0357 2.00000
100 -5.0190 2.00000
101 -4.9638 2.00000
102 -4.9408 2.00000
103 -4.9024 2.00000
104 -4.8853 2.00000
105 -4.8618 2.00000
106 -4.7754 2.00000
107 -4.6978 2.00000
108 -4.6620 2.00000
109 -4.6091 2.00000
110 -4.6008 2.00000
111 -4.5714 2.00000
112 -4.5096 2.00000
113 -4.4926 2.00000
114 -4.4526 2.00000
115 -4.4021 2.00000
116 -4.3367 2.00000
117 -4.3142 2.00000
118 -4.2661 2.00000
119 -4.2367 2.00000
120 -4.1045 2.00000
121 -4.0966 2.00000
122 -4.0032 2.00000
123 -3.9834 2.00000
124 -3.9404 2.00000
125 -3.9284 2.00000
126 -3.8532 2.00000
127 -3.8497 2.00000
128 -3.7066 2.00000
129 -3.6805 2.00000
130 -3.6238 2.00000
131 -3.4653 2.00000
132 -3.4373 2.00000
133 -3.3918 2.00000
134 -3.3641 2.00000
135 -3.2916 2.00000
136 -3.2676 2.00000
137 -3.1291 2.00000
138 -3.1145 2.00000
139 -3.1030 2.00000
140 -3.0604 2.00000
141 -2.9435 2.00000
142 -2.9061 2.00000
143 -2.7702 2.00000
144 -2.6774 2.00000
145 -2.6549 2.00000
146 -2.3508 2.00000
147 -2.3427 2.00000
148 -2.2915 2.00000
149 -2.2610 2.00000
150 -2.2371 2.00000
151 -2.2129 2.00000
152 -2.1778 2.00000
153 -2.0556 2.00000
154 -2.0501 2.00000
155 -1.9485 2.00000
156 -1.9217 2.00000
157 -1.8847 2.00000
158 -1.8780 2.00000
159 -1.7442 2.00000
160 -1.7374 2.00000
161 -1.6482 2.00000
162 -1.0829 2.05566
163 -0.9723 1.71277
164 -0.8603 0.85740
165 0.3542 -0.00000
166 0.3649 -0.00000
167 0.8214 -0.00000
168 0.8221 -0.00000
169 1.5177 -0.00000
170 1.5380 -0.00000
171 1.5743 -0.00000
172 1.5951 -0.00000
173 1.6207 -0.00000
174 1.6365 -0.00000
175 1.7647 -0.00000
176 1.7727 -0.00000
177 1.9579 -0.00000
178 1.9707 -0.00000
179 2.1702 -0.00000
180 2.1899 -0.00000
181 2.2284 -0.00000
182 2.2422 -0.00000
183 2.3345 -0.00000
184 2.3486 -0.00000
185 2.3561 -0.00000
186 2.3715 -0.00000
187 2.3771 -0.00000
188 2.3873 -0.00000
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190 2.5843 -0.00000
191 2.6158 -0.00000
192 2.6336 -0.00000
193 2.7860 -0.00000
194 2.8114 -0.00000
195 3.3005 -0.00000
196 3.3088 -0.00000
197 3.3894 -0.00000
198 3.4047 -0.00000
199 3.4687 -0.00000
200 3.4718 -0.00000
201 3.5004 -0.00000
202 3.5069 -0.00000
203 3.5564 -0.00000
204 3.6176 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.7512 2.00000
2 -25.0822 2.00000
3 -24.5464 2.00000
4 -24.4334 2.00000
5 -21.7444 2.00000
6 -21.6860 2.00000
7 -21.6766 2.00000
8 -21.6603 2.00000
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10 -21.1708 2.00000
11 -21.1703 2.00000
12 -21.1698 2.00000
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15 -21.0716 2.00000
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26 -11.6370 2.00000
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106 -4.7048 2.00000
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128 -3.4657 2.00000
129 -3.4571 2.00000
130 -3.4478 2.00000
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134 -3.1720 2.00000
135 -2.9989 2.00000
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137 -2.8675 2.00000
138 -2.8318 2.00000
139 -2.7492 2.00000
140 -2.7193 2.00000
141 -2.7028 2.00000
142 -2.6702 2.00000
143 -2.6461 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 28543.78830-33973.56595 28121.70986 108.48661 -101.29844 -11.68642
Hartree 32997.63772-27689.64376 32047.11226 79.26439 -58.99936 -15.01712
E(xc) -1328.54910 -1329.88478 -1327.92062 0.17366 -0.04954 -0.17841
Local -65805.00931 57407.51440-64395.11754 -198.07486 148.73202 21.52231
n-local 890.44544 912.38723 909.85343 -0.61285 -0.70007 2.83771
augment -22.52348 -21.72885 -23.99521 0.76868 0.78449 1.77076
Kinetic 4579.48721 4535.65804 4511.84187 6.35913 6.81390 0.80317
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -0.1665570 -14.7070160 -11.9592840 -3.6352568 -4.7170038 0.0519961
in kB -0.1268760 -11.2031753 -9.1100706 -2.7691831 -3.5932116 0.0396084
external PRESSURE = -6.8133740 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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-.412E+02 0.109E+03 -.309E+02 0.464E+02 -.110E+03 0.355E+02 -.527E+01 0.813E+00 -.467E+01 -.106E-03 0.237E-02 -.141E-03
-.417E+02 0.110E+03 0.312E+02 0.470E+02 -.111E+03 -.359E+02 -.530E+01 0.864E+00 0.470E+01 -.914E-05 0.191E-02 -.338E-04
0.406E+02 -.850E+02 -.290E+02 -.457E+02 0.860E+02 0.334E+02 0.503E+01 -.103E+01 -.443E+01 0.667E-03 -.386E-02 -.249E-02
0.437E+02 -.141E+03 0.135E+02 -.564E+02 0.160E+03 -.234E+02 0.668E+01 -.106E+02 0.547E+01 0.107E-03 -.460E-02 0.146E-02
-.415E+02 0.109E+03 -.311E+02 0.468E+02 -.110E+03 0.358E+02 -.529E+01 0.851E+00 -.471E+01 0.436E-04 0.190E-02 0.125E-04
-.412E+02 0.109E+03 0.304E+02 0.464E+02 -.110E+03 -.350E+02 -.527E+01 0.861E+00 0.465E+01 0.555E-04 0.235E-02 0.622E-04
-.363E+02 -.118E+03 0.192E+02 0.422E+02 0.125E+03 -.191E+02 -.569E+01 -.598E+01 -.193E+00 0.112E-02 -.281E-02 0.975E-03
0.382E+02 -.834E+02 0.285E+02 -.434E+02 0.844E+02 -.329E+02 0.522E+01 -.100E+01 0.434E+01 -.806E-03 -.346E-02 -.255E-02
-.412E+02 0.109E+03 -.310E+02 0.465E+02 -.110E+03 0.357E+02 -.527E+01 0.820E+00 -.468E+01 -.701E-04 0.236E-02 -.109E-03
-.415E+02 0.110E+03 0.312E+02 0.468E+02 -.110E+03 -.359E+02 -.529E+01 0.860E+00 0.470E+01 -.482E-04 0.191E-02 -.777E-05
0.336E+02 -.843E+02 -.329E+02 -.384E+02 0.852E+02 0.372E+02 0.492E+01 -.913E+00 -.438E+01 0.436E-03 -.392E-02 -.245E-02
-.416E+02 0.110E+03 -.310E+02 0.469E+02 -.110E+03 0.357E+02 -.530E+01 0.856E+00 -.470E+01 0.633E-04 0.189E-02 0.326E-04
-.412E+02 0.109E+03 0.305E+02 0.464E+02 -.109E+03 -.352E+02 -.527E+01 0.832E+00 0.466E+01 0.329E-04 0.235E-02 0.704E-04
0.202E+02 -.113E+03 -.293E+02 -.207E+02 0.116E+03 0.296E+02 0.159E+00 -.166E+01 -.153E+00 -.275E-02 -.130E-01 0.507E-02
0.254E+02 -.465E+03 -.476E+02 -.297E+02 0.473E+03 0.497E+02 0.409E+01 -.763E+01 -.193E+01 -.720E-02 -.429E-01 0.153E-01
-.218E+03 -.757E+03 -.674E+02 0.261E+03 0.771E+03 0.612E+02 -.431E+02 -.141E+02 0.623E+01 0.492E-02 -.319E-01 0.115E-01
0.838E+01 -.764E+03 0.371E+03 -.992E+01 0.790E+03 -.420E+03 0.226E+01 -.258E+02 0.471E+02 -.954E-02 -.302E-01 -.109E-01
0.522E+02 -.783E+03 -.334E+03 -.629E+02 0.800E+03 0.378E+03 0.106E+02 -.173E+02 -.439E+02 0.889E-03 -.308E-01 0.637E-02
0.214E+03 -.737E+03 0.173E+02 -.250E+03 0.749E+03 -.731E+01 0.355E+02 -.122E+02 -.995E+01 -.361E-02 -.279E-01 0.491E-02
0.790E+02 -.815E+03 -.119E+03 -.802E+02 0.829E+03 0.120E+03 0.121E+01 -.161E+02 -.943E+00 -.130E-01 0.738E-02 0.244E-01
-.180E+03 -.822E+03 0.246E+03 0.185E+03 0.829E+03 -.251E+03 -.369E+01 -.604E+01 0.383E+01 0.113E-01 -.359E-01 -.147E-01
-----------------------------------------------------------------------------------------------
-.975E+02 0.332E+02 0.181E+02 0.142E-12 0.136E-11 0.568E-13 0.975E+02 -.328E+02 -.181E+02 -.223E-01 -.411E+00 0.360E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50186 7.78021 0.68251 0.000456 -0.007136 -0.002285
6.50543 9.75475 4.81692 -0.001085 0.007232 0.017326
0.75344 7.77746 2.09044 0.002507 -0.006084 0.001788
0.75636 9.70453 3.44534 -0.006187 0.004677 -0.015819
6.56166 13.71890 4.73422 0.041852 -0.334587 -0.312291
0.79090 13.60893 3.32602 -0.012207 -0.052044 0.082810
6.50001 11.60943 0.71312 -0.000310 0.025926 -0.018707
6.47387 5.80805 4.79109 0.001813 -0.012230 0.010589
0.75943 11.60770 2.08734 0.005081 0.004806 0.010698
0.72599 5.79060 3.40313 0.002182 -0.020423 -0.013465
2.68164 16.61978 5.62339 -2.139515 -0.137536 3.155053
6.50321 7.79340 6.11793 0.002611 0.002137 0.000025
6.50790 9.71803 10.17537 -0.012134 0.014769 0.016513
0.75484 7.80778 7.51908 0.005321 0.001170 -0.001137
0.76337 9.78904 8.80518 0.002034 0.011295 0.002831
6.52176 13.60082 10.29450 0.018225 -0.056643 -0.115163
0.77043 13.71640 8.90037 -0.198808 -0.283190 0.373689
6.51706 11.75434 6.08885 -0.005331 -0.019566 -0.021526
6.47379 5.78911 10.21618 0.007487 -0.021153 0.011067
0.76475 11.77649 7.49843 -0.012343 0.023833 0.005441
0.72698 5.81304 8.83247 0.003391 -0.022489 -0.016947
2.66940 7.77984 0.68333 -0.000246 -0.003508 0.003608
2.67589 9.74330 4.81151 0.004426 0.010706 0.003183
4.58613 7.78093 2.08897 -0.003291 0.002564 0.002960
4.59292 9.70948 3.44361 -0.007074 0.004585 -0.009144
2.70473 13.65937 4.70886 0.005268 -0.610483 -0.517031
4.64071 13.66405 3.35873 0.041460 -0.288160 0.055019
2.68912 11.60541 0.72571 -0.018800 0.015941 -0.018243
2.64192 5.80256 4.79043 0.004665 -0.020259 0.003831
4.60212 11.63722 2.12061 -0.006516 -0.004159 0.019642
4.55811 5.79343 3.40217 0.004665 -0.019558 -0.008731
2.66878 7.78625 6.11726 0.003942 0.008393 0.002724
2.67942 9.71894 10.17911 0.007800 0.012358 0.014998
4.58564 7.79871 7.51420 0.005346 0.001743 0.006500
4.59354 9.77240 8.80328 -0.006788 -0.001249 -0.011263
2.68361 13.59439 10.31225 -0.043903 -0.003852 -0.151072
4.58695 13.67603 8.90770 -0.002889 -0.099403 0.173705
2.68232 11.73018 6.09501 0.012958 -0.012977 -0.001054
2.64218 5.78906 10.21735 0.006410 -0.022125 0.009092
4.60051 11.75486 7.49626 -0.006403 0.009947 0.025318
4.55767 5.80834 8.83193 0.004865 -0.019612 -0.018093
4.59356 16.71501 8.02797 0.782445 -0.011494 0.404320
2.63606 14.97412 5.67395 0.719569 0.895431 0.016241
0.85993 14.93146 2.28760 0.019867 0.024825 0.003711
2.55831 4.50308 5.86386 0.001896 0.025898 -0.008692
0.64130 4.48160 2.34114 -0.001942 0.022597 0.006709
2.77144 14.91714 0.50113 0.025730 0.028020 0.059494
0.83212 15.16263 8.20887 6.210079 -8.223917 4.288332
2.55780 4.48284 0.44523 -0.000899 0.024806 -0.008740
0.64362 4.52638 7.74383 -0.000117 0.026599 0.006965
6.55078 15.04163 5.69757 -0.264526 0.170579 0.263493
4.71785 14.93149 2.26459 -0.038700 0.170971 0.080032
6.38921 4.51115 5.86753 0.000930 0.025568 -0.009807
4.47517 4.48481 2.33958 -0.002423 0.026517 0.009891
6.60571 14.93090 0.47713 -0.021283 0.022842 0.066813
4.54476 15.07473 8.05053 -0.083436 0.113025 -0.124571
6.39058 4.48314 0.44445 -0.001444 0.026756 -0.008652
4.47381 4.51965 7.74597 -0.000730 0.020026 0.006673
0.09427 15.03403 1.63704 -0.013191 0.004956 -0.012104
7.14962 4.42831 6.51995 0.001660 -0.009784 -0.002194
1.39968 4.39243 1.68904 0.003008 -0.008526 0.000613
2.00771 15.03285 1.15494 0.001025 -0.003071 -0.025919
0.40689 15.79958 7.87474 -5.964616 8.454688 -4.409018
7.14830 4.39565 1.09790 0.002901 -0.010317 -0.003326
1.40521 4.43655 7.09369 0.001875 -0.011022 0.001358
7.24133 15.72964 5.69996 0.234739 0.252190 -0.085484
3.93615 15.04298 1.63467 -0.037338 -0.000808 -0.049669
3.31752 4.41959 6.51716 0.005350 -0.010108 -0.001315
5.23311 4.39610 1.68669 0.002991 -0.008571 0.001723
5.84305 15.03210 1.13970 0.050466 0.011010 -0.062568
3.31665 4.39471 1.09711 0.000554 -0.008606 -0.001500
5.23482 4.43394 7.09449 0.002512 -0.011698 0.002088
3.46436 18.65993 6.96664 -0.362087 0.515880 0.130198
3.56331 17.36626 6.86489 -0.218967 0.322292 0.274174
6.13708 17.10554 7.81876 -0.113681 -0.043686 -0.043308
2.65984 17.25043 4.23955 0.711636 0.557801 -2.725623
4.24251 17.23924 9.49258 -0.113377 -0.023280 -0.036861
1.10578 16.90667 6.02814 -0.035039 -0.151795 0.029116
3.28146 20.07429 7.21067 -0.031730 -1.537000 0.118581
4.31307 18.86037 5.69536 0.815361 0.246751 -0.907615
-----------------------------------------------------------------------------------
total drift: 0.010916 -0.009965 0.038703
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -442.0186598396 eV
energy without entropy= -441.9726187204 energy(sigma->0) = -442.00331280
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.925 0.057 1.706
2 0.723 0.926 0.061 1.711
3 0.724 0.925 0.057 1.707
4 0.723 0.932 0.062 1.718
5 0.704 0.930 0.173 1.807
6 0.709 0.928 0.151 1.789
7 0.726 0.940 0.059 1.725
8 0.706 0.915 0.148 1.769
9 0.726 0.939 0.060 1.724
10 0.706 0.916 0.148 1.771
11 0.634 0.971 0.500 2.105
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.716
14 0.725 0.924 0.057 1.706
15 0.723 0.921 0.060 1.704
16 0.713 0.920 0.152 1.784
17 0.700 0.920 0.190 1.810
18 0.726 0.919 0.056 1.701
19 0.706 0.917 0.149 1.772
20 0.726 0.917 0.055 1.698
21 0.706 0.915 0.148 1.770
22 0.724 0.925 0.057 1.706
23 0.723 0.927 0.061 1.712
24 0.724 0.925 0.057 1.706
25 0.723 0.933 0.062 1.718
26 0.705 0.930 0.175 1.811
27 0.710 0.924 0.153 1.787
28 0.725 0.940 0.059 1.725
29 0.706 0.915 0.148 1.769
30 0.726 0.934 0.058 1.718
31 0.706 0.916 0.148 1.770
32 0.725 0.927 0.057 1.709
33 0.723 0.931 0.062 1.716
34 0.725 0.926 0.057 1.708
35 0.723 0.924 0.061 1.708
36 0.712 0.921 0.153 1.785
37 0.705 0.913 0.169 1.786
38 0.725 0.923 0.056 1.704
39 0.706 0.917 0.149 1.772
40 0.725 0.919 0.055 1.699
41 0.706 0.915 0.149 1.770
42 0.629 0.957 0.487 2.073
43 1.241 2.967 0.006 4.215
44 1.247 2.936 0.009 4.192
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.188
47 1.247 2.937 0.009 4.193
48 1.231 3.080 0.011 4.323
49 1.247 2.931 0.009 4.187
50 1.247 2.932 0.009 4.188
51 1.242 2.957 0.010 4.209
52 1.246 2.941 0.009 4.196
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.248 2.934 0.009 4.191
56 1.236 2.973 0.005 4.214
57 1.247 2.931 0.009 4.187
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.136 0.006 0.000 0.142
63 0.199 0.012 0.001 0.212
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.146 0.006 0.000 0.153
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 0.135 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 0.092 0.003 0.000 0.095
74 0.993 2.132 0.008 3.132
75 1.473 3.752 0.005 5.230
76 1.476 3.774 0.007 5.257
77 1.474 3.749 0.006 5.229
78 1.470 3.755 0.004 5.230
79 1.487 3.614 0.001 5.102
80 1.500 3.591 0.002 5.093
--------------------------------------------------
tot 61.84 110.54 5.08 177.45
total amount of memory used by VASP MPI-rank0 810225. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9210. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 837.908
User time (sec): 836.036
System time (sec): 1.872
Elapsed time (sec): 837.955
Maximum memory used (kb): 1585388.
Average memory used (kb): N/A
Minor page faults: 178628
Major page faults: 0
Voluntary context switches: 9037