iterations/neb0_image03_iter35_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 16:04:07
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 0.445- 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 0.098 0.383 0.318- 9 2.34 2 2.36 3 2.36 23 2.36
5 0.856 0.541 0.437- 51 1.65 6 2.36 27 2.36 18 2.38
6 0.104 0.538 0.308- 44 1.68 9 2.36 5 2.36 26 2.36
7 0.849 0.458 0.065- 13 2.34 30 2.36 16 2.36 9 2.37
8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.100 0.458 0.193- 4 2.34 6 2.36 28 2.36 7 2.37
10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38
11 0.331 0.658 0.529- 76 1.59 78 1.63 43 1.63 74 1.67
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 0.099 0.386 0.813- 13 2.36 33 2.36 14 2.36 20 2.38
16 0.849 0.537 0.949- 55 1.68 17 2.36 7 2.36 37 2.36
17 0.099 0.542 0.823- 48 1.66 16 2.36 36 2.36 20 2.40
18 0.850 0.464 0.562- 2 2.37 20 2.38 40 2.38 5 2.38
19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.099 0.465 0.693- 18 2.38 15 2.38 38 2.38 17 2.40
21 0.095 0.229 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- 25 2.36 32 2.36 4 2.36 38 2.38
24 0.598 0.307 0.193- 25 2.35 1 2.38 22 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.34 2 2.35 24 2.35 23 2.36
26 0.355 0.541 0.435- 43 1.64 27 2.36 6 2.36 38 2.39
27 0.606 0.539 0.309- 52 1.68 26 2.36 5 2.36 30 2.37
28 0.351 0.458 0.067- 33 2.34 36 2.35 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 31 2.37 10 2.37 32 2.39
30 0.601 0.459 0.195- 25 2.34 7 2.36 28 2.37 27 2.37
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 2.36 14 2.37 34 2.37 29 2.39
33 0.350 0.384 0.939- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.812- 13 2.36 34 2.36 33 2.36 40 2.37
36 0.348 0.537 0.951- 47 1.68 28 2.35 37 2.36 17 2.36
37 0.597 0.540 0.823- 56 1.64 36 2.36 16 2.36 40 2.38
38 0.350 0.464 0.563- 23 2.38 40 2.38 20 2.38 26 2.39
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 0.598 0.659 0.743- 77 1.60 75 1.61 56 1.64 74 1.68
43 0.358 0.594 0.520- 11 1.63 26 1.64
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 0.047- 62 1.01 36 1.68
48 0.128 0.599 0.753- 63 0.97 17 1.66
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.714- 65 1.01 21 1.69
51 0.853 0.594 0.526- 66 0.98 5 1.65
52 0.614 0.590 0.211- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.045- 70 1.01 16 1.68
56 0.594 0.595 0.743- 42 1.64 37 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 0.106- 47 1.01
63 0.035 0.623 0.731- 48 0.97
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.944 0.622 0.522- 51 0.98
67 0.513 0.594 0.152- 52 1.01
68 0.433 0.174 0.601- 45 1.01
69 0.683 0.173 0.156- 54 1.00
70 0.762 0.594 0.105- 55 1.01
71 0.433 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.448 0.726 0.645- 74 1.09
74 0.453 0.684 0.642- 73 1.09 11 1.67 42 1.68
75 0.800 0.675 0.721- 42 1.61
76 0.363 0.679 0.392- 11 1.59
77 0.558 0.680 0.879- 42 1.60
78 0.125 0.668 0.552- 11 1.63
79 0.445 0.785 0.649-
80 0.574 0.765 0.519-
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)
0.848347550 0.307131820 0.063013550
0.848725000 0.385138340 0.444570490
0.098305490 0.307014960 0.192881330
0.098497920 0.383135490 0.317902390
0.855728680 0.541341960 0.436500690
0.103947020 0.537511330 0.307780510
0.848864120 0.458376910 0.065468720
0.844946260 0.229322380 0.442128230
0.099548310 0.458343300 0.192871680
0.094812040 0.228577400 0.313970350
0.331477970 0.657648220 0.528714200
0.848782280 0.307682360 0.564591190
0.849082480 0.383619720 0.938983490
0.098688710 0.308109610 0.693767390
0.099462460 0.386231980 0.812610340
0.848896460 0.537282120 0.948873650
0.099431060 0.541543650 0.823393330
0.850107910 0.464036420 0.561940770
0.844999250 0.228523150 0.942651700
0.099077620 0.465165570 0.693060260
0.095034590 0.229397200 0.814904910
0.348376320 0.307109150 0.063058600
0.349028100 0.384994780 0.444134410
0.598392520 0.307137520 0.192828950
0.599219060 0.383167710 0.317929550
0.354642510 0.540532950 0.434628060
0.605615270 0.538573730 0.309108080
0.350651020 0.458313470 0.066542740
0.344931290 0.229080580 0.441972070
0.600540590 0.458920480 0.194752190
0.594978010 0.228708180 0.313956360
0.348450780 0.307479290 0.564470470
0.349562680 0.383722040 0.939487380
0.598572570 0.307892210 0.693426570
0.599238790 0.385888130 0.812272290
0.348416850 0.536791390 0.950598240
0.596963850 0.540059240 0.823006870
0.349573520 0.463925610 0.562577430
0.344952340 0.228500460 0.942760940
0.600060860 0.464399460 0.692466820
0.594929230 0.229260510 0.814889100
0.598238740 0.659445280 0.742871470
0.358260890 0.593848550 0.519843400
0.111787690 0.589588830 0.211457830
0.333914810 0.177825390 0.541177110
0.083640570 0.176910290 0.215920400
0.362479820 0.588734480 0.046614380
0.128273320 0.599250860 0.753462500
0.333748730 0.176955570 0.041127840
0.083943690 0.178597920 0.714468400
0.853095330 0.594230810 0.526044610
0.614299550 0.589864860 0.211055990
0.833781530 0.178119730 0.541477970
0.583942080 0.177061380 0.215857140
0.861953860 0.589426090 0.044608240
0.594431830 0.594842660 0.742702050
0.833897730 0.176996690 0.041061770
0.583807000 0.178370360 0.714677800
0.011996130 0.593515940 0.151112170
0.933087250 0.174761280 0.601594210
0.182722680 0.173349000 0.155849590
0.262282760 0.593597630 0.106133280
0.034833510 0.623362590 0.731425190
0.932901850 0.173454110 0.101224150
0.183426740 0.175031010 0.654573920
0.943921150 0.621538290 0.522011760
0.513394830 0.593894370 0.151523470
0.433117000 0.174435430 0.601339620
0.682940750 0.173493810 0.155713930
0.762287790 0.593954260 0.104968710
0.432828910 0.173435250 0.101217550
0.683224050 0.174932640 0.654669140
0.447522090 0.726449940 0.645487510
0.453187710 0.683547020 0.641723490
0.800342860 0.674815260 0.721257530
0.362618580 0.678940220 0.392041440
0.558201260 0.680466780 0.879138480
0.124995380 0.668372250 0.552394810
0.445255520 0.784613020 0.649499550
0.573597370 0.764813660 0.519476620
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)
0.84834755 0.30713182 0.06301355
0.84872500 0.38513834 0.44457049
0.09830549 0.30701496 0.19288133
0.09849792 0.38313549 0.31790239
0.85572868 0.54134196 0.43650069
0.10394702 0.53751133 0.30778051
0.84886412 0.45837691 0.06546872
0.84494626 0.22932238 0.44212823
0.09954831 0.45834330 0.19287168
0.09481204 0.22857740 0.31397035
0.33147797 0.65764822 0.52871420
0.84878228 0.30768236 0.56459119
0.84908248 0.38361972 0.93898349
0.09868871 0.30810961 0.69376739
0.09946246 0.38623198 0.81261034
0.84889646 0.53728212 0.94887365
0.09943106 0.54154365 0.82339333
0.85010791 0.46403642 0.56194077
0.84499925 0.22852315 0.94265170
0.09907762 0.46516557 0.69306026
0.09503459 0.22939720 0.81490491
0.34837632 0.30710915 0.06305860
0.34902810 0.38499478 0.44413441
0.59839252 0.30713752 0.19282895
0.59921906 0.38316771 0.31792955
0.35464251 0.54053295 0.43462806
0.60561527 0.53857373 0.30910808
0.35065102 0.45831347 0.06654274
0.34493129 0.22908058 0.44197207
0.60054059 0.45892048 0.19475219
0.59497801 0.22870818 0.31395636
0.34845078 0.30747929 0.56447047
0.34956268 0.38372204 0.93948738
0.59857257 0.30789221 0.69342657
0.59923879 0.38588813 0.81227229
0.34841685 0.53679139 0.95059824
0.59696385 0.54005924 0.82300687
0.34957352 0.46392561 0.56257743
0.34495234 0.22850046 0.94276094
0.60006086 0.46439946 0.69246682
0.59492923 0.22926051 0.81488910
0.59823874 0.65944528 0.74287147
0.35826089 0.59384855 0.51984340
0.11178769 0.58958883 0.21145783
0.33391481 0.17782539 0.54117711
0.08364057 0.17691029 0.21592040
0.36247982 0.58873448 0.04661438
0.12827332 0.59925086 0.75346250
0.33374873 0.17695557 0.04112784
0.08394369 0.17859792 0.71446840
0.85309533 0.59423081 0.52604461
0.61429955 0.58986486 0.21105599
0.83378153 0.17811973 0.54147797
0.58394208 0.17706138 0.21585714
0.86195386 0.58942609 0.04460824
0.59443183 0.59484266 0.74270205
0.83389773 0.17699669 0.04106177
0.58380700 0.17837036 0.71467780
0.01199613 0.59351594 0.15111217
0.93308725 0.17476128 0.60159421
0.18272268 0.17334900 0.15584959
0.26228276 0.59359763 0.10613328
0.03483351 0.62336259 0.73142519
0.93290185 0.17345411 0.10122415
0.18342674 0.17503101 0.65457392
0.94392115 0.62153829 0.52201176
0.51339483 0.59389437 0.15152347
0.43311700 0.17443543 0.60133962
0.68294075 0.17349381 0.15571393
0.76228779 0.59395426 0.10496871
0.43282891 0.17343525 0.10121755
0.68322405 0.17493264 0.65466914
0.44752209 0.72644994 0.64548751
0.45318771 0.68354702 0.64172349
0.80034286 0.67481526 0.72125753
0.36261858 0.67894022 0.39204144
0.55820126 0.68046678 0.87913848
0.12499538 0.66837225 0.55239481
0.44525552 0.78461302 0.64949955
0.57359737 0.76481366 0.51947662
position of ions in cartesian coordinates (Angst):
6.50097211 7.77848190 0.68289422
6.50386455 9.75409063 4.81792599
0.75332480 7.77552228 2.09030512
0.75479941 9.70336605 3.44519086
6.55753445 13.71013475 4.73047147
0.79655641 13.61311945 3.33549741
6.50493064 11.60894530 0.70950154
6.47490769 5.80786446 4.79145858
0.76284865 11.60809408 2.09020054
0.72655414 5.78899695 3.40257832
2.54014883 16.65573035 5.72981325
6.50430349 7.79242499 6.11862152
6.50660395 9.71562975 10.17600822
0.75626145 7.80324560 7.51853758
0.76219078 9.78178837 8.80646953
6.50517846 13.60731443 10.28319045
0.76195016 13.71524279 8.92332760
6.51446193 11.75227918 6.08989823
6.47531375 5.78762300 10.21576156
0.75924171 11.78087626 7.51087423
0.72825957 5.80975937 8.83133638
2.66964258 7.77790775 0.68338244
2.67463723 9.75045480 4.81320008
4.58554172 7.77862626 2.08973747
4.59187558 9.70418206 3.44548520
2.71766102 13.68964560 4.71017729
4.64089038 13.64002600 3.34988463
2.68707383 11.60733860 0.72114097
2.64324297 5.80174059 4.78976624
4.60200260 11.62271186 2.11058012
4.55937599 5.79230911 3.40242670
2.67021317 7.78728199 6.11731325
2.67873377 9.71822113 10.18146900
4.58692146 7.79773969 7.51484403
4.59202677 9.77307996 8.80280600
2.66995316 13.59488610 10.30188028
4.57459368 13.67764832 8.91913943
2.67881684 11.74947278 6.09679788
2.64340428 5.78704835 10.21694542
4.59832638 11.76147360 7.50444297
4.55900218 5.80629753 8.83116505
4.58436329 16.70124305 8.05069127
2.74538903 15.03992715 5.63367809
0.85664025 14.93204463 2.29162348
2.55882258 4.50364139 5.86487705
0.64094605 4.48046539 2.33998551
2.77771911 14.91040719 0.50517216
0.98297128 15.17674713 8.16546901
2.55754989 4.48161216 0.44571310
0.64326889 4.52320664 7.74287981
6.53735482 15.04960834 5.70088221
4.70743888 14.93903542 2.28726864
6.38935124 4.51109591 5.86813755
4.47480655 4.48429192 2.33929995
6.60523862 14.92792304 0.48343110
4.55519056 15.06510418 8.04885522
6.39024169 4.48265357 0.44499708
4.47377142 4.51744341 7.74514913
0.09192754 15.03150340 1.63764188
7.15034091 4.42603913 6.51963287
1.40022217 4.39027144 1.68898253
2.00989902 15.03357230 1.15019395
0.26693267 15.78740563 7.92664495
7.14892017 4.39293348 1.09699243
1.40561745 4.43287037 7.09378776
7.23336216 15.74120304 5.65717717
3.93419592 15.04108759 1.64209924
3.31901888 4.41778659 6.51687381
5.23344326 4.39393893 1.68751235
5.84148756 15.04260438 1.13757320
3.31681122 4.39245583 1.09692091
5.23561422 4.43037903 7.09481968
3.42940653 18.39821647 6.99531597
3.47282274 17.31164854 6.95452431
6.13310737 17.09050624 7.81645538
2.77878244 17.19497580 4.24865502
4.27755208 17.23363776 9.52745228
0.95785210 16.92732928 5.98644618
3.41203758 19.87126627 7.03879549
4.39553401 19.36982372 5.62970319
--------------------------------------------------------------------------------------------------------
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 810216. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9201. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2349
Maximum index for augmentation-charges 4214 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2098787E+04 (-0.1159970E+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 = 22473.54525301
-Hartree energ DENC = -36656.19493153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78200519
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01242718
eigenvalues EBANDS = -528.44479917
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2098.78730757 eV
energy without entropy = 2098.77488039 energy(sigma->0) = 2098.78316517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.2237424E+04 (-0.2148026E+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 = 22473.54525301
-Hartree energ DENC = -36656.19493153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78200519
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00747108
eigenvalues EBANDS = -2765.86388572
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.63673507 eV
energy without entropy = -138.64420616 energy(sigma->0) = -138.63922543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.3252811E+03 (-0.3198108E+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 = 22473.54525301
-Hartree energ DENC = -36656.19493153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78200519
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03180888
eigenvalues EBANDS = -3091.10572194
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -463.91785125 eV
energy without entropy = -463.88604238 energy(sigma->0) = -463.90724830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1313369E+02 (-0.1308220E+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 = 22473.54525301
-Hartree energ DENC = -36656.19493153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78200519
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03038943
eigenvalues EBANDS = -3104.24082771
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.05153757 eV
energy without entropy = -477.02114815 energy(sigma->0) = -477.04140776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.4785814E+00 (-0.4783390E+00)
number of electron 325.9999982 magnetization
augmentation part 12.3234830 magnetization
Broyden mixing:
rms(total) = 0.43246E+01 rms(broyden)= 0.43216E+01
rms(prec ) = 0.45258E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22473.54525301
-Hartree energ DENC = -36656.19493153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78200519
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03052058
eigenvalues EBANDS = -3104.71927791
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.53011893 eV
energy without entropy = -477.49959835 energy(sigma->0) = -477.51994540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.2506034E+02 (-0.1467912E+02)
number of electron 325.9999949 magnetization
augmentation part 7.9069736 magnetization
Broyden mixing:
rms(total) = 0.41962E+01 rms(broyden)= 0.41940E+01
rms(prec ) = 0.46033E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5255
0.5255
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22473.54525301
-Hartree energ DENC = -37046.69812744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.85916385
PAW double counting = 19959.04094411 -19290.53007988
entropy T*S EENTRO = 0.01947963
eigenvalues EBANDS = -2709.58828502
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -452.46977752 eV
energy without entropy = -452.48925715 energy(sigma->0) = -452.47627073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.1552243E+01 (-0.1289633E+02)
number of electron 326.0000001 magnetization
augmentation part 9.6020969 magnetization
Broyden mixing:
rms(total) = 0.21886E+01 rms(broyden)= 0.21855E+01
rms(prec ) = 0.23244E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7573
1.1586 0.3560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22473.54525301
-Hartree energ DENC = -37080.94461391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.45338850
PAW double counting = 23467.96959650 -22797.57986123
entropy T*S EENTRO = -0.02269903
eigenvalues EBANDS = -2677.32495826
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -454.02202021 eV
energy without entropy = -453.99932118 energy(sigma->0) = -454.01445386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.6458807E+01 (-0.9790940E+00)
number of electron 326.0000000 magnetization
augmentation part 9.6445943 magnetization
Broyden mixing:
rms(total) = 0.13613E+01 rms(broyden)= 0.13612E+01
rms(prec ) = 0.14951E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1142
0.3966 0.9534 1.9925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22473.54525301
-Hartree energ DENC = -37129.97125889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.26919261
PAW double counting = 29024.91231122 -28355.46027973
entropy T*S EENTRO = -0.01329384
eigenvalues EBANDS = -2625.72701204
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.56321345 eV
energy without entropy = -447.54991961 energy(sigma->0) = -447.55878217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.7555905E+00 (-0.1530634E+01)
number of electron 325.9999960 magnetization
augmentation part 8.8250076 magnetization
Broyden mixing:
rms(total) = 0.11966E+01 rms(broyden)= 0.11862E+01
rms(prec ) = 0.12529E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8814
1.9739 0.9666 0.3877 0.1976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22473.54525301
-Hartree energ DENC = -37156.94261812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.56545142
PAW double counting = 34837.09325542 -34168.79244973
entropy T*S EENTRO = 0.01994104
eigenvalues EBANDS = -2603.17833020
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.80762294 eV
energy without entropy = -446.82756398 energy(sigma->0) = -446.81426995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.7975364E+00 (-0.4282320E+00)
number of electron 325.9999958 magnetization
augmentation part 8.8328269 magnetization
Broyden mixing:
rms(total) = 0.10727E+01 rms(broyden)= 0.10719E+01
rms(prec ) = 0.11236E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8329
1.9239 0.9659 0.3951 0.4397 0.4397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22473.54525301
-Hartree energ DENC = -37158.35543465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.57143789
PAW double counting = 34916.88094007 -34248.32618417
entropy T*S EENTRO = 0.03721415
eigenvalues EBANDS = -2601.24518708
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.01008658 eV
energy without entropy = -446.04730073 energy(sigma->0) = -446.02249130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.4894438E+00 (-0.3349583E-01)
number of electron 325.9999962 magnetization
augmentation part 8.8599649 magnetization
Broyden mixing:
rms(total) = 0.96129E+00 rms(broyden)= 0.96098E+00
rms(prec ) = 0.10149E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9130
1.7211 1.0294 1.0294 0.9345 0.3960 0.3676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22473.54525301
-Hartree energ DENC = -37156.79012856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.42567942
PAW double counting = 34610.80665038 -33942.01518794
entropy T*S EENTRO = 0.02408999
eigenvalues EBANDS = -2602.39887332
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.52064281 eV
energy without entropy = -445.54473281 energy(sigma->0) = -445.52867281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.1445811E+01 (-0.1814267E+00)
number of electron 325.9999974 magnetization
augmentation part 9.1523000 magnetization
Broyden mixing:
rms(total) = 0.32554E+00 rms(broyden)= 0.32219E+00
rms(prec ) = 0.33849E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0160
2.2718 1.1736 1.1736 0.8377 0.8377 0.4088 0.4088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22473.54525301
-Hartree energ DENC = -37156.43858311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.70643478
PAW double counting = 33598.78028803 -32929.36213240
entropy T*S EENTRO = -0.03925727
eigenvalues EBANDS = -2601.14870861
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.07483135 eV
energy without entropy = -444.03557408 energy(sigma->0) = -444.06174559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.9151481E+00 (-0.5879018E+00)
number of electron 325.9999999 magnetization
augmentation part 9.6555915 magnetization
Broyden mixing:
rms(total) = 0.12139E+01 rms(broyden)= 0.12076E+01
rms(prec ) = 0.13202E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8955
2.2847 1.0692 1.0692 0.8623 0.8623 0.3936 0.3936 0.2289
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22473.54525301
-Hartree energ DENC = -37165.97768272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.60644137
PAW double counting = 34172.14973820 -33502.52965531
entropy T*S EENTRO = -0.00753783
eigenvalues EBANDS = -2593.65841034
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.98997941 eV
energy without entropy = -444.98244158 energy(sigma->0) = -444.98746680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.9898299E+00 (-0.3410448E-01)
number of electron 325.9999978 magnetization
augmentation part 9.2894945 magnetization
Broyden mixing:
rms(total) = 0.38669E+00 rms(broyden)= 0.38193E+00
rms(prec ) = 0.40770E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8006
2.2898 1.0519 1.0519 0.8608 0.8608 0.3942 0.3942 0.1865 0.1149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22473.54525301
-Hartree energ DENC = -37164.20657194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.91300282
PAW double counting = 34418.60993010 -33749.09427422
entropy T*S EENTRO = -0.07036823
eigenvalues EBANDS = -2594.57899531
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.00014955 eV
energy without entropy = -443.92978132 energy(sigma->0) = -443.97669348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.7644635E-01 (-0.8553748E-02)
number of electron 325.9999974 magnetization
augmentation part 9.2063550 magnetization
Broyden mixing:
rms(total) = 0.21092E+00 rms(broyden)= 0.20884E+00
rms(prec ) = 0.21797E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8727
2.2498 1.1780 1.1780 0.8266 0.8266 0.6714 0.6714 0.3789 0.3789 0.3672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22473.54525301
-Hartree energ DENC = -37164.58063793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.89962596
PAW double counting = 34484.87811961 -33815.38214015
entropy T*S EENTRO = -0.05452059
eigenvalues EBANDS = -2594.26417002
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.07659591 eV
energy without entropy = -444.02207532 energy(sigma->0) = -444.05842238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.7677626E-01 (-0.1851713E-01)
number of electron 325.9999982 magnetization
augmentation part 9.3484886 magnetization
Broyden mixing:
rms(total) = 0.47563E+00 rms(broyden)= 0.47474E+00
rms(prec ) = 0.51840E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9569
2.2026 1.5782 1.5782 0.9510 0.9510 0.8218 0.8218 0.4989 0.3921 0.3653
0.3653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22473.54525301
-Hartree energ DENC = -37167.50939200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.95489961
PAW double counting = 34515.41286693 -33845.86052851
entropy T*S EENTRO = -0.07151629
eigenvalues EBANDS = -2591.50682912
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.15337217 eV
energy without entropy = -444.08185588 energy(sigma->0) = -444.12953340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) : 0.7488848E-01 (-0.2532773E-01)
number of electron 325.9999973 magnetization
augmentation part 9.1746617 magnetization
Broyden mixing:
rms(total) = 0.10980E+00 rms(broyden)= 0.10375E+00
rms(prec ) = 0.10941E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9638
2.3136 2.3136 1.0001 1.0001 0.7917 0.7917 0.8871 0.8871 0.4728 0.3911
0.3580 0.3580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22473.54525301
-Hartree energ DENC = -37170.33656351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.14577096
PAW double counting = 34654.52068120 -33984.94380513
entropy T*S EENTRO = -0.04509208
eigenvalues EBANDS = -2588.84660235
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.07848368 eV
energy without entropy = -444.03339161 energy(sigma->0) = -444.06345299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.3285258E-01 (-0.2178840E-02)
number of electron 325.9999972 magnetization
augmentation part 9.1503586 magnetization
Broyden mixing:
rms(total) = 0.64043E-01 rms(broyden)= 0.62941E-01
rms(prec ) = 0.66149E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9288
2.2603 2.2603 1.0535 1.0535 1.0281 0.9368 0.6937 0.6937 0.4892 0.4892
0.3926 0.3615 0.3615
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22473.54525301
-Hartree energ DENC = -37172.17836284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.23916602
PAW double counting = 34748.58994863 -34079.00311324
entropy T*S EENTRO = -0.03630284
eigenvalues EBANDS = -2587.14979921
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.11133627 eV
energy without entropy = -444.07503343 energy(sigma->0) = -444.09923532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.3547311E-02 (-0.1055032E-02)
number of electron 325.9999971 magnetization
augmentation part 9.1537248 magnetization
Broyden mixing:
rms(total) = 0.42850E-01 rms(broyden)= 0.42726E-01
rms(prec ) = 0.45728E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9303
2.5236 1.4624 1.4624 1.0974 1.0974 0.7697 0.7697 0.8094 0.8094 0.6205
0.4913 0.3917 0.3595 0.3595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22473.54525301
-Hartree energ DENC = -37172.39984026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24178847
PAW double counting = 34767.33917644 -34097.76321478
entropy T*S EENTRO = -0.03488970
eigenvalues EBANDS = -2586.92503097
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.11488358 eV
energy without entropy = -444.07999388 energy(sigma->0) = -444.10325368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.8527893E-03 (-0.2541733E-03)
number of electron 325.9999970 magnetization
augmentation part 9.1328758 magnetization
Broyden mixing:
rms(total) = 0.59613E-01 rms(broyden)= 0.59409E-01
rms(prec ) = 0.66590E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0288
2.6244 2.0299 1.5276 1.5276 1.1408 1.1408 0.8181 0.8181 0.7773 0.7773
0.6400 0.4986 0.3917 0.3601 0.3601
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22473.54525301
-Hartree energ DENC = -37173.00473453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28800624
PAW double counting = 34812.06848369 -34142.51264764
entropy T*S EENTRO = -0.02805137
eigenvalues EBANDS = -2586.35391998
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.11573637 eV
energy without entropy = -444.08768500 energy(sigma->0) = -444.10638591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.1107735E-03 (-0.3020737E-03)
number of electron 325.9999972 magnetization
augmentation part 9.1597488 magnetization
Broyden mixing:
rms(total) = 0.15047E-01 rms(broyden)= 0.13664E-01
rms(prec ) = 0.15141E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0398
2.5461 2.5461 1.5030 1.5030 1.2240 1.2240 0.8164 0.8164 0.7313 0.7313
0.7774 0.5982 0.5079 0.3917 0.3600 0.3600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22473.54525301
-Hartree energ DENC = -37175.05281416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33602689
PAW double counting = 34858.26642612 -34188.72564282
entropy T*S EENTRO = -0.03899680
eigenvalues EBANDS = -2584.32797360
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.11584714 eV
energy without entropy = -444.07685034 energy(sigma->0) = -444.10284821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.3496949E-02 (-0.1285944E-03)
number of electron 325.9999971 magnetization
augmentation part 9.1518938 magnetization
Broyden mixing:
rms(total) = 0.15560E-01 rms(broyden)= 0.15542E-01
rms(prec ) = 0.17077E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0083
2.6353 2.4919 1.4847 1.4847 1.2609 1.2609 0.8234 0.8234 0.7267 0.7267
0.7446 0.3600 0.3600 0.3917 0.5507 0.5507 0.4651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22473.54525301
-Hartree energ DENC = -37175.75179911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34805288
PAW double counting = 34874.97497991 -34205.44392794
entropy T*S EENTRO = -0.03596168
eigenvalues EBANDS = -2583.63781537
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.11934409 eV
energy without entropy = -444.08338241 energy(sigma->0) = -444.10735686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.4802196E-03 (-0.5418115E-04)
number of electron 325.9999972 magnetization
augmentation part 9.1576267 magnetization
Broyden mixing:
rms(total) = 0.77547E-02 rms(broyden)= 0.76916E-02
rms(prec ) = 0.87042E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0513
2.7917 2.5071 1.8005 1.2964 1.2964 1.3851 0.9114 0.9114 0.7711 0.7711
0.7793 0.7476 0.7476 0.5876 0.5074 0.3917 0.3600 0.3600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22473.54525301
-Hartree energ DENC = -37176.05252553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34667549
PAW double counting = 34873.83349409 -34204.30402322
entropy T*S EENTRO = -0.03772494
eigenvalues EBANDS = -2583.33284742
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.11982431 eV
energy without entropy = -444.08209937 energy(sigma->0) = -444.10724933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.1826110E-02 (-0.3398614E-04)
number of electron 325.9999972 magnetization
augmentation part 9.1724951 magnetization
Broyden mixing:
rms(total) = 0.30380E-01 rms(broyden)= 0.30168E-01
rms(prec ) = 0.33923E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1030
3.2623 2.2617 2.2617 1.4875 1.4875 1.1817 1.0673 0.8826 0.8826 0.8373
0.8373 0.8171 0.8171 0.6300 0.6300 0.3600 0.3600 0.5017 0.3917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22473.54525301
-Hartree energ DENC = -37176.83080011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34791667
PAW double counting = 34871.37745969 -34201.84657028
entropy T*S EENTRO = -0.04310714
eigenvalues EBANDS = -2582.55367647
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.12165042 eV
energy without entropy = -444.07854328 energy(sigma->0) = -444.10728137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.1017273E-03 (-0.2539658E-04)
number of electron 325.9999972 magnetization
augmentation part 9.1709110 magnetization
Broyden mixing:
rms(total) = 0.26239E-01 rms(broyden)= 0.26238E-01
rms(prec ) = 0.29387E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1359
3.5051 2.5661 1.8040 1.8040 1.4041 1.4041 1.2284 0.8854 0.8854 0.8490
0.8490 0.9582 0.9582 0.6990 0.6990 0.6041 0.5037 0.3917 0.3600 0.3600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22473.54525301
-Hartree energ DENC = -37177.20725700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35070949
PAW double counting = 34868.69682048 -34199.16206287
entropy T*S EENTRO = -0.04260498
eigenvalues EBANDS = -2582.18428103
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.12154869 eV
energy without entropy = -444.07894371 energy(sigma->0) = -444.10734703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.8328052E-04 (-0.1742123E-04)
number of electron 325.9999972 magnetization
augmentation part 9.1593246 magnetization
Broyden mixing:
rms(total) = 0.39076E-02 rms(broyden)= 0.28589E-02
rms(prec ) = 0.33269E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1416
3.8152 2.5992 1.4959 1.4959 1.6822 1.5622 1.5622 0.9591 0.9591 0.8313
0.8313 0.8214 0.8214 0.7875 0.7875 0.7211 0.6255 0.5034 0.3917 0.3600
0.3600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22473.54525301
-Hartree energ DENC = -37177.29919042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35199199
PAW double counting = 34866.94484934 -34197.40769014
entropy T*S EENTRO = -0.03852526
eigenvalues EBANDS = -2582.10019469
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.12163197 eV
energy without entropy = -444.08310671 energy(sigma->0) = -444.10879022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) :-0.8021148E-03 (-0.7099358E-05)
number of electron 325.9999972 magnetization
augmentation part 9.1635343 magnetization
Broyden mixing:
rms(total) = 0.11112E-01 rms(broyden)= 0.11098E-01
rms(prec ) = 0.12477E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1870
4.1285 2.3030 2.0534 1.6447 1.6447 1.6301 1.6301 1.1723 0.9916 0.9916
0.8491 0.8491 0.8664 0.8664 0.7683 0.7683 0.7224 0.6198 0.5035 0.3917
0.3600 0.3600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22473.54525301
-Hartree energ DENC = -37177.36056363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35023035
PAW double counting = 34865.20329072 -34195.66654749
entropy T*S EENTRO = -0.04012689
eigenvalues EBANDS = -2582.03584438
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.12243409 eV
energy without entropy = -444.08230720 energy(sigma->0) = -444.10905846
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.1045307E-03 (-0.4288286E-05)
number of electron 325.9999972 magnetization
augmentation part 9.1580599 magnetization
Broyden mixing:
rms(total) = 0.21538E-02 rms(broyden)= 0.17862E-02
rms(prec ) = 0.19571E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2296
5.0211 2.5447 2.3675 1.9946 1.9946 1.3414 1.3414 0.8484 0.8484 0.8887
0.8887 0.9395 0.9395 0.9909 0.3600 0.3600 0.3917 0.8101 0.8101 0.5035
0.7382 0.7382 0.6201
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22473.54525301
-Hartree energ DENC = -37177.39141662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35196924
PAW double counting = 34866.96794500 -34197.43088096
entropy T*S EENTRO = -0.03806062
eigenvalues EBANDS = -2582.00922186
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.12253862 eV
energy without entropy = -444.08447800 energy(sigma->0) = -444.10985174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) :-0.2226868E-03 (-0.2338910E-05)
number of electron 325.9999972 magnetization
augmentation part 9.1572100 magnetization
Broyden mixing:
rms(total) = 0.26683E-02 rms(broyden)= 0.26392E-02
rms(prec ) = 0.28808E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2620
5.5460 2.7033 2.3395 1.9863 1.9863 1.2899 1.2899 1.2769 1.2769 0.9268
0.9268 0.8425 0.8425 0.8530 0.8530 0.8786 0.7593 0.7593 0.3600 0.3600
0.3917 0.5035 0.7146 0.6222
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22473.54525301
-Hartree energ DENC = -37177.44327659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35181630
PAW double counting = 34867.42858137 -34197.89284445
entropy T*S EENTRO = -0.03778185
eigenvalues EBANDS = -2581.95638330
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.12276130 eV
energy without entropy = -444.08497945 energy(sigma->0) = -444.11016735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.5544599E-04 (-0.7443417E-06)
number of electron 325.9999972 magnetization
augmentation part 9.1576487 magnetization
Broyden mixing:
rms(total) = 0.18478E-02 rms(broyden)= 0.18476E-02
rms(prec ) = 0.20043E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3092
6.1579 2.8386 2.0971 2.0971 2.2493 1.6158 1.6158 1.2839 1.2839 0.9609
0.9609 0.8464 0.8464 0.8787 0.8787 0.3600 0.3600 0.3917 0.7683 0.7683
0.8027 0.8027 0.7402 0.5035 0.6208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22473.54525301
-Hartree energ DENC = -37177.46217610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35004706
PAW double counting = 34865.35769554 -34195.82188858
entropy T*S EENTRO = -0.03791992
eigenvalues EBANDS = -2581.93570197
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.12281675 eV
energy without entropy = -444.08489683 energy(sigma->0) = -444.11017678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1120
total energy-change (2. order) :-0.4464494E-04 (-0.4918355E-06)
number of electron 325.9999972 magnetization
augmentation part 9.1570188 magnetization
Broyden mixing:
rms(total) = 0.32725E-02 rms(broyden)= 0.32671E-02
rms(prec ) = 0.36085E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3338
6.5267 2.8900 2.4556 2.0897 2.0897 1.8679 1.8679 1.1763 1.1763 1.0349
1.0349 0.8506 0.8506 0.8931 0.8931 0.3600 0.3600 0.8057 0.8057 0.8827
0.7678 0.7678 0.3917 0.7131 0.5035 0.6225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22473.54525301
-Hartree energ DENC = -37177.46959948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34916216
PAW double counting = 34863.94341648 -34194.40703882
entropy T*S EENTRO = -0.03762122
eigenvalues EBANDS = -2581.92830773
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.12286140 eV
energy without entropy = -444.08524018 energy(sigma->0) = -444.11032099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.7568036E-05 (-0.2684698E-06)
number of electron 325.9999972 magnetization
augmentation part 9.1570188 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22473.54525301
-Hartree energ DENC = -37177.49174540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34993130
PAW double counting = 34864.53367432 -34194.99764102
entropy T*S EENTRO = -0.03773248
eigenvalues EBANDS = -2581.90648290
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.12286896 eV
energy without entropy = -444.08513648 energy(sigma->0) = -444.11029147
--------------------------------------------------------------------------------------------------------
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 -89.7462 2 -89.7806 3 -89.7463 4 -89.7484 5 -89.8812
6 -89.8988 7 -89.6184 8 -90.0929 9 -89.6180 10 -90.0855
11 -90.3450 12 -89.7208 13 -89.7524 14 -89.7305 15 -89.8073
16 -89.8759 17 -89.8796 18 -89.7281 19 -90.0813 20 -89.7455
21 -90.0932 22 -89.7448 23 -89.7948 24 -89.7470 25 -89.7469
26 -89.9872 27 -89.8831 28 -89.5870 29 -90.0967 30 -89.6145
31 -90.0855 32 -89.7257 33 -89.7522 34 -89.7266 35 -89.7986
36 -89.8208 37 -89.9568 38 -89.7549 39 -90.0820 40 -89.7565
41 -90.0920 42 -90.2272 43 -76.5600 44 -76.6863 45 -76.8766
46 -76.8775 47 -76.6054 48 -76.3861 49 -76.8780 50 -76.8802
51 -76.3803 52 -76.6511 53 -76.8705 54 -76.8758 55 -76.6575
56 -76.4763 57 -76.8767 58 -76.8733 59 -39.8747 60 -40.1804
61 -40.2122 62 -39.8123 63 -40.3288 64 -40.2084 65 -40.1864
66 -40.1836 67 -39.8017 68 -40.1882 69 -40.2091 70 -39.8189
71 -40.2118 72 -40.1795 73 -37.5325 74 -67.8468 75 -80.5744
76 -80.3960 77 -80.3391 78 -80.9621 79 -79.1627 80 -78.7261
E-fermi : -0.7875 XC(G=0): -5.5524 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1977 2.00000
2 -24.8988 2.00000
3 -24.4880 2.00000
4 -24.3355 2.00000
5 -22.7591 2.00000
6 -21.6167 2.00000
7 -21.5732 2.00000
8 -21.4616 2.00000
9 -21.0841 2.00000
10 -21.0837 2.00000
11 -21.0813 2.00000
12 -21.0799 2.00000
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14 -20.8535 2.00000
15 -20.7228 2.00000
16 -20.6525 2.00000
17 -20.6438 2.00000
18 -20.6433 2.00000
19 -20.6134 2.00000
20 -20.5833 2.00000
21 -20.5347 2.00000
22 -20.3051 2.00000
23 -15.8949 2.00000
24 -12.2572 2.00000
25 -11.5788 2.00000
26 -11.2627 2.00000
27 -11.1797 2.00000
28 -10.8483 2.00000
29 -10.8330 2.00000
30 -10.6265 2.00000
31 -10.5264 2.00000
32 -10.3364 2.00000
33 -10.3091 2.00000
34 -10.2140 2.00000
35 -10.1997 2.00000
36 -10.1174 2.00000
37 -10.0907 2.00000
38 -9.9807 2.00000
39 -9.9415 2.00000
40 -9.9334 2.00000
41 -9.6189 2.00000
42 -9.5753 2.00000
43 -9.5381 2.00000
44 -9.5175 2.00000
45 -9.3931 2.00000
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48 -9.0640 2.00000
49 -8.9790 2.00000
50 -8.7734 2.00000
51 -8.7377 2.00000
52 -8.5990 2.00000
53 -8.5669 2.00000
54 -8.3624 2.00000
55 -8.2288 2.00000
56 -8.0378 2.00000
57 -7.9639 2.00000
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60 -7.6867 2.00000
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62 -7.5392 2.00000
63 -7.4775 2.00000
64 -7.4341 2.00000
65 -7.0414 2.00000
66 -6.9784 2.00000
67 -6.9420 2.00000
68 -6.8925 2.00000
69 -6.8580 2.00000
70 -6.8010 2.00000
71 -6.7828 2.00000
72 -6.7303 2.00000
73 -6.6765 2.00000
74 -6.6480 2.00000
75 -6.5761 2.00000
76 -6.5390 2.00000
77 -6.4172 2.00000
78 -6.2706 2.00000
79 -6.2005 2.00000
80 -6.1391 2.00000
81 -5.9035 2.00000
82 -5.7577 2.00000
83 -5.7124 2.00000
84 -5.6377 2.00000
85 -5.6239 2.00000
86 -5.6066 2.00000
87 -5.5499 2.00000
88 -5.5212 2.00000
89 -5.4658 2.00000
90 -5.3869 2.00000
91 -5.2780 2.00000
92 -5.2274 2.00000
93 -5.1072 2.00000
94 -5.1005 2.00000
95 -5.0175 2.00000
96 -4.9566 2.00000
97 -4.9043 2.00000
98 -4.9003 2.00000
99 -4.8730 2.00000
100 -4.8234 2.00000
101 -4.7598 2.00000
102 -4.6624 2.00000
103 -4.6478 2.00000
104 -4.6021 2.00000
105 -4.5884 2.00000
106 -4.5652 2.00000
107 -4.5421 2.00000
108 -4.5307 2.00000
109 -4.4753 2.00000
110 -4.4200 2.00000
111 -4.4004 2.00000
112 -4.3716 2.00000
113 -4.3346 2.00000
114 -4.3002 2.00000
115 -4.2908 2.00000
116 -4.2691 2.00000
117 -4.1304 2.00000
118 -4.0980 2.00000
119 -4.0150 2.00000
120 -4.0071 2.00000
121 -3.9738 2.00000
122 -3.9538 2.00000
123 -3.8917 2.00000
124 -3.6586 2.00000
125 -3.6255 2.00000
126 -3.6144 2.00000
127 -3.5972 2.00000
128 -3.4961 2.00000
129 -3.4378 2.00000
130 -3.3886 2.00000
131 -3.3752 2.00000
132 -3.3442 2.00000
133 -3.3408 2.00000
134 -3.2796 2.00000
135 -3.0949 2.00000
136 -3.0532 2.00000
137 -2.9139 2.00000
138 -2.5466 2.00000
139 -2.5290 2.00000
140 -2.4467 2.00000
141 -2.3570 2.00000
142 -2.3277 2.00000
143 -2.2321 2.00000
144 -2.2240 2.00000
145 -2.2132 2.00000
146 -2.1871 2.00000
147 -2.1458 2.00000
148 -2.1342 2.00000
149 -2.1164 2.00000
150 -2.0633 2.00000
151 -2.0087 2.00000
152 -1.9635 2.00000
153 -1.8589 2.00000
154 -1.8515 2.00000
155 -1.8429 2.00000
156 -1.7091 2.00000
157 -1.6583 2.00000
158 -1.5513 2.00000
159 -1.4705 2.00002
160 -1.3511 2.00050
161 -1.0974 2.05081
162 -0.8788 1.69092
163 -0.7415 0.62207
164 -0.5562 -0.06933
165 0.4087 -0.00000
166 0.7280 -0.00000
167 0.7337 -0.00000
168 0.8014 -0.00000
169 0.8082 -0.00000
170 0.8139 -0.00000
171 0.9860 -0.00000
172 1.0102 -0.00000
173 1.0475 -0.00000
174 1.0992 -0.00000
175 1.1590 -0.00000
176 1.3023 -0.00000
177 1.3191 -0.00000
178 1.4677 -0.00000
179 1.6501 -0.00000
180 1.6844 -0.00000
181 1.7953 -0.00000
182 1.8029 -0.00000
183 2.1643 -0.00000
184 2.1716 -0.00000
185 2.2415 -0.00000
186 2.3239 -0.00000
187 2.3363 -0.00000
188 2.3738 -0.00000
189 2.4924 -0.00000
190 2.5413 -0.00000
191 2.5629 -0.00000
192 2.5828 -0.00000
193 2.6169 -0.00000
194 2.6489 -0.00000
195 2.6705 -0.00000
196 2.9065 -0.00000
197 2.9119 -0.00000
198 2.9732 -0.00000
199 3.0844 -0.00000
200 3.2446 -0.00000
201 3.2730 -0.00000
202 3.2760 -0.00000
203 3.2930 -0.00000
204 3.3060 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1968 2.00000
2 -24.8986 2.00000
3 -24.4873 2.00000
4 -24.3350 2.00000
5 -22.7587 2.00000
6 -21.4600 2.00000
7 -21.4569 2.00000
8 -21.4264 2.00000
9 -21.4238 2.00000
10 -21.3006 2.00000
11 -21.2744 2.00000
12 -20.7652 2.00000
13 -20.7622 2.00000
14 -20.7260 2.00000
15 -20.7221 2.00000
16 -20.7026 2.00000
17 -20.6835 2.00000
18 -20.6427 2.00000
19 -20.6062 2.00000
20 -20.5375 2.00000
21 -20.4774 2.00000
22 -20.4479 2.00000
23 -15.8942 2.00000
24 -11.7297 2.00000
25 -11.7226 2.00000
26 -11.1119 2.00000
27 -11.0865 2.00000
28 -10.8830 2.00000
29 -10.8394 2.00000
30 -10.7221 2.00000
31 -10.7119 2.00000
32 -10.6475 2.00000
33 -10.5259 2.00000
34 -10.4625 2.00000
35 -10.4135 2.00000
36 -10.2545 2.00000
37 -10.1968 2.00000
38 -10.1804 2.00000
39 -10.1441 2.00000
40 -9.6604 2.00000
41 -9.6195 2.00000
42 -9.5775 2.00000
43 -9.4934 2.00000
44 -9.4586 2.00000
45 -9.3618 2.00000
46 -9.2993 2.00000
47 -9.2955 2.00000
48 -9.2448 2.00000
49 -9.1920 2.00000
50 -8.6017 2.00000
51 -8.5663 2.00000
52 -8.5484 2.00000
53 -8.3515 2.00000
54 -8.3435 2.00000
55 -8.2678 2.00000
56 -8.1765 2.00000
57 -7.9502 2.00000
58 -7.8411 2.00000
59 -7.6712 2.00000
60 -7.4467 2.00000
61 -7.4391 2.00000
62 -7.3713 2.00000
63 -7.3488 2.00000
64 -7.2469 2.00000
65 -7.2174 2.00000
66 -7.0037 2.00000
67 -6.8652 2.00000
68 -6.7860 2.00000
69 -6.7634 2.00000
70 -6.6563 2.00000
71 -6.5867 2.00000
72 -6.5331 2.00000
73 -6.4906 2.00000
74 -6.3999 2.00000
75 -6.2666 2.00000
76 -5.9937 2.00000
77 -5.9271 2.00000
78 -5.8869 2.00000
79 -5.8405 2.00000
80 -5.7921 2.00000
81 -5.7415 2.00000
82 -5.7213 2.00000
83 -5.6403 2.00000
84 -5.5909 2.00000
85 -5.5245 2.00000
86 -5.4693 2.00000
87 -5.4050 2.00000
88 -5.3593 2.00000
89 -5.3384 2.00000
90 -5.2872 2.00000
91 -5.2763 2.00000
92 -5.2433 2.00000
93 -5.1944 2.00000
94 -5.1335 2.00000
95 -5.1116 2.00000
96 -5.0828 2.00000
97 -5.0344 2.00000
98 -4.9043 2.00000
99 -4.8877 2.00000
100 -4.8626 2.00000
101 -4.8534 2.00000
102 -4.8051 2.00000
103 -4.7945 2.00000
104 -4.7741 2.00000
105 -4.7009 2.00000
106 -4.6486 2.00000
107 -4.5774 2.00000
108 -4.5589 2.00000
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110 -4.4640 2.00000
111 -4.4412 2.00000
112 -4.4129 2.00000
113 -4.3704 2.00000
114 -4.3509 2.00000
115 -4.2416 2.00000
116 -4.2177 2.00000
117 -4.1890 2.00000
118 -4.1557 2.00000
119 -4.0991 2.00000
120 -4.0727 2.00000
121 -3.9685 2.00000
122 -3.9527 2.00000
123 -3.8697 2.00000
124 -3.8340 2.00000
125 -3.7981 2.00000
126 -3.7340 2.00000
127 -3.7235 2.00000
128 -3.6986 2.00000
129 -3.5808 2.00000
130 -3.5343 2.00000
131 -3.3577 2.00000
132 -3.3310 2.00000
133 -3.2815 2.00000
134 -3.2539 2.00000
135 -3.2315 2.00000
136 -3.1616 2.00000
137 -3.1559 2.00000
138 -2.9921 2.00000
139 -2.9826 2.00000
140 -2.9761 2.00000
141 -2.9232 2.00000
142 -2.9038 2.00000
143 -2.7997 2.00000
144 -2.7609 2.00000
145 -2.5939 2.00000
146 -2.5157 2.00000
147 -2.3257 2.00000
148 -2.2334 2.00000
149 -2.2301 2.00000
150 -2.1153 2.00000
151 -2.1103 2.00000
152 -2.0576 2.00000
153 -2.0513 2.00000
154 -1.9424 2.00000
155 -1.9422 2.00000
156 -1.8491 2.00000
157 -1.8214 2.00000
158 -1.8159 2.00000
159 -1.7468 2.00000
160 -1.7444 2.00000
161 -1.6186 2.00000
162 -1.5929 2.00000
163 -1.4506 2.00003
164 -0.7404 0.61334
165 0.4761 -0.00000
166 0.4829 -0.00000
167 0.9476 -0.00000
168 0.9513 -0.00000
169 1.6322 -0.00000
170 1.6616 -0.00000
171 1.7171 -0.00000
172 1.7217 -0.00000
173 1.7362 -0.00000
174 1.7540 -0.00000
175 1.8929 -0.00000
176 1.8982 -0.00000
177 2.0846 -0.00000
178 2.0954 -0.00000
179 2.2946 -0.00000
180 2.3092 -0.00000
181 2.3541 -0.00000
182 2.3693 -0.00000
183 2.4646 -0.00000
184 2.4701 -0.00000
185 2.4834 -0.00000
186 2.4949 -0.00000
187 2.5090 -0.00000
188 2.5159 -0.00000
189 2.6999 -0.00000
190 2.7056 -0.00000
191 2.7340 -0.00000
192 2.7437 -0.00000
193 2.9126 -0.00000
194 2.9352 -0.00000
195 3.4322 -0.00000
196 3.4403 -0.00000
197 3.5170 -0.00000
198 3.5281 -0.00000
199 3.5903 -0.00000
200 3.6042 -0.00000
201 3.6184 -0.00000
202 3.6276 -0.00000
203 3.7221 -0.00000
204 3.7391 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.1972 2.00000
2 -24.8983 2.00000
3 -24.4877 2.00000
4 -24.3352 2.00000
5 -22.7587 2.00000
6 -21.6006 2.00000
7 -21.5901 2.00000
8 -21.4612 2.00000
9 -21.0836 2.00000
10 -21.0829 2.00000
11 -21.0820 2.00000
12 -21.0802 2.00000
13 -20.8899 2.00000
14 -20.8534 2.00000
15 -20.7278 2.00000
16 -20.6522 2.00000
17 -20.6427 2.00000
18 -20.6211 2.00000
19 -20.6103 2.00000
20 -20.6042 2.00000
21 -20.5301 2.00000
22 -20.3074 2.00000
23 -15.8949 2.00000
24 -12.0097 2.00000
25 -11.9755 2.00000
26 -11.3657 2.00000
27 -11.3309 2.00000
28 -10.7395 2.00000
29 -10.6812 2.00000
30 -10.3650 2.00000
31 -10.2698 2.00000
32 -10.2357 2.00000
33 -10.2313 2.00000
34 -10.1654 2.00000
35 -10.0970 2.00000
36 -10.0682 2.00000
37 -10.0547 2.00000
38 -10.0280 2.00000
39 -9.9791 2.00000
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41 -9.9420 2.00000
42 -9.6389 2.00000
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49 -9.1328 2.00000
50 -8.7418 2.00000
51 -8.6850 2.00000
52 -8.6682 2.00000
53 -8.6421 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 28411.90906-33851.80573 27913.37636 123.71239 -97.70464 -91.87403
Hartree 32846.28916-27566.26393 31898.48824 103.25452 -108.54890 -63.48833
E(xc) -1327.83991 -1329.24237 -1327.32490 0.16076 -0.05766 -0.13185
Local -65510.26439 57142.62298-64037.36815 -241.85142 213.91743 139.37537
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augment -24.72656 -18.35039 -26.50847 1.74840 -1.77457 4.05274
Kinetic 4560.97638 4553.79406 4504.18207 15.99487 -10.53349 9.62445
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.6422303 -17.2633323 -20.0142616 -0.0233739 -1.2888785 -1.0595658
in kB -3.5362523 -13.1504676 -15.2460077 -0.0178052 -0.9818124 -0.8071319
external PRESSURE = -10.6442425 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
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length of vectors
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0.259E+02 0.621E+03 0.503E+02 -.496E+02 -.642E+03 -.565E+02 0.236E+02 0.209E+02 0.626E+01 0.219E-03 -.105E-01 0.436E-03
0.262E+02 0.622E+03 -.501E+02 -.500E+02 -.643E+03 0.566E+02 0.239E+02 0.209E+02 -.647E+01 0.185E-03 -.110E-01 -.733E-03
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0.263E+02 0.622E+03 0.506E+02 -.501E+02 -.643E+03 -.570E+02 0.239E+02 0.209E+02 0.639E+01 0.182E-03 -.116E-01 -.116E-03
0.259E+02 0.618E+03 -.505E+02 -.496E+02 -.638E+03 0.564E+02 0.237E+02 0.205E+02 -.590E+01 0.213E-03 -.109E-01 0.460E-03
0.429E+02 -.314E+03 0.489E+02 -.708E+02 0.314E+03 -.279E+02 0.279E+02 -.715E+00 -.210E+02 -.185E-03 0.270E-01 0.355E-02
-.472E+02 -.442E+03 -.235E+02 0.693E+02 0.463E+03 0.293E+02 -.221E+02 -.211E+02 -.581E+01 -.134E-02 0.226E-01 -.449E-03
0.259E+02 0.620E+03 0.503E+02 -.495E+02 -.641E+03 -.565E+02 0.236E+02 0.209E+02 0.619E+01 0.184E-03 -.104E-01 0.377E-03
0.262E+02 0.622E+03 -.500E+02 -.500E+02 -.643E+03 0.564E+02 0.238E+02 0.209E+02 -.646E+01 0.116E-03 -.111E-01 -.727E-03
-.454E+02 -.448E+03 0.593E+01 0.679E+02 0.468E+03 -.124E+02 -.225E+02 -.207E+02 0.646E+01 -.139E-02 0.210E-01 0.229E-02
-.614E+01 -.201E+03 -.114E+02 0.494E+01 0.197E+03 -.650E+01 0.121E+01 0.424E+01 0.180E+02 -.289E-03 0.276E-01 -.554E-02
0.262E+02 0.622E+03 0.507E+02 -.500E+02 -.643E+03 -.571E+02 0.238E+02 0.209E+02 0.639E+01 0.156E-03 -.115E-01 -.134E-03
0.260E+02 0.618E+03 -.506E+02 -.497E+02 -.639E+03 0.566E+02 0.237E+02 0.206E+02 -.596E+01 0.151E-03 -.110E-01 0.454E-03
0.400E+02 -.857E+02 0.310E+02 -.451E+02 0.866E+02 -.354E+02 0.508E+01 -.915E+00 0.448E+01 -.428E-03 0.346E-02 -.223E-03
-.412E+02 0.109E+03 -.307E+02 0.464E+02 -.110E+03 0.354E+02 -.527E+01 0.826E+00 -.466E+01 0.451E-04 -.183E-02 0.112E-03
-.417E+02 0.110E+03 0.311E+02 0.470E+02 -.110E+03 -.358E+02 -.531E+01 0.868E+00 0.469E+01 0.552E-04 -.194E-02 -.138E-03
0.418E+02 -.855E+02 -.290E+02 -.469E+02 0.866E+02 0.334E+02 0.511E+01 -.108E+01 -.443E+01 -.261E-03 0.356E-02 0.484E-03
0.498E+02 -.116E+03 -.400E+01 -.561E+02 0.122E+03 0.189E+01 0.600E+01 -.549E+01 0.214E+01 -.251E-03 0.460E-02 -.858E-03
-.416E+02 0.109E+03 -.309E+02 0.469E+02 -.110E+03 0.356E+02 -.529E+01 0.864E+00 -.470E+01 0.559E-04 -.197E-02 -.311E-04
-.412E+02 0.109E+03 0.303E+02 0.465E+02 -.110E+03 -.350E+02 -.528E+01 0.862E+00 0.464E+01 0.646E-04 -.186E-02 0.507E-04
-.340E+02 -.115E+03 0.234E+02 0.395E+02 0.121E+03 -.236E+02 -.552E+01 -.580E+01 0.173E+00 0.145E-03 0.498E-02 0.492E-03
0.373E+02 -.825E+02 0.293E+02 -.424E+02 0.834E+02 -.337E+02 0.511E+01 -.934E+00 0.439E+01 -.267E-03 0.365E-02 -.413E-04
-.412E+02 0.109E+03 -.308E+02 0.465E+02 -.110E+03 0.355E+02 -.528E+01 0.833E+00 -.467E+01 0.660E-04 -.185E-02 0.134E-03
-.416E+02 0.110E+03 0.311E+02 0.469E+02 -.110E+03 -.358E+02 -.530E+01 0.869E+00 0.470E+01 0.353E-04 -.195E-02 -.127E-03
0.346E+02 -.853E+02 -.334E+02 -.397E+02 0.863E+02 0.378E+02 0.504E+01 -.101E+01 -.443E+01 -.615E-03 0.355E-02 0.614E-03
-.417E+02 0.109E+03 -.310E+02 0.470E+02 -.110E+03 0.357E+02 -.530E+01 0.860E+00 -.469E+01 0.641E-04 -.197E-02 -.220E-04
-.412E+02 0.109E+03 0.304E+02 0.465E+02 -.109E+03 -.351E+02 -.527E+01 0.838E+00 0.465E+01 0.378E-04 -.186E-02 0.611E-04
0.157E+02 -.126E+03 -.198E+02 -.160E+02 0.131E+03 0.200E+02 0.188E+00 -.528E+01 -.156E+00 0.260E-02 0.129E-01 -.368E-02
0.246E+02 -.471E+03 -.353E+02 -.261E+02 0.471E+03 0.367E+02 0.144E+01 -.620E-01 -.136E+01 0.460E-02 0.404E-01 -.724E-02
-.209E+03 -.754E+03 -.617E+02 0.251E+03 0.768E+03 0.547E+02 -.415E+02 -.137E+02 0.702E+01 -.542E-02 0.337E-01 -.968E-02
-.199E+02 -.755E+03 0.343E+03 0.278E+02 0.773E+03 -.388E+03 -.792E+01 -.177E+02 0.441E+02 0.907E-02 0.371E-01 0.124E-01
0.445E+02 -.785E+03 -.333E+03 -.541E+02 0.802E+03 0.376E+03 0.971E+01 -.169E+02 -.432E+02 -.156E-02 0.301E-01 -.109E-01
0.194E+03 -.743E+03 0.460E+02 -.233E+03 0.755E+03 -.381E+02 0.390E+02 -.122E+02 -.808E+01 0.303E-02 0.327E-01 0.272E-02
0.117E+03 -.843E+03 -.171E+03 -.121E+03 0.857E+03 0.176E+03 0.419E+01 -.133E+02 -.597E+01 0.332E-01 -.804E-02 -.473E-01
-.178E+03 -.745E+03 0.260E+03 0.184E+03 0.745E+03 -.268E+03 -.593E+01 0.428E+00 0.814E+01 -.299E-01 0.270E-01 0.454E-01
-----------------------------------------------------------------------------------------------
-.672E+02 0.114E+02 0.125E+02 0.000E+00 -.909E-12 -.114E-12 0.672E+02 -.117E+02 -.125E+02 0.143E-01 0.355E+00 -.230E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50097 7.77848 0.68289 0.001539 -0.008363 -0.005749
6.50386 9.75409 4.81793 0.010349 -0.001235 0.022876
0.75332 7.77552 2.09031 0.001131 -0.001622 0.011079
0.75480 9.70337 3.44519 0.007271 0.008756 -0.011242
6.55753 13.71013 4.73047 0.012081 0.023501 0.028114
0.79656 13.61312 3.33550 -0.016327 0.005023 -0.028266
6.50493 11.60895 0.70950 0.033388 0.060655 -0.046115
6.47491 5.80786 4.79146 0.001789 -0.000354 0.006298
0.76285 11.60809 2.09020 0.006059 0.026140 0.030408
0.72655 5.78900 3.40258 0.002546 0.000718 -0.005650
2.54015 16.65573 5.72981 0.206638 0.098314 0.166526
6.50430 7.79242 6.11862 -0.002703 -0.000345 -0.011019
6.50660 9.71563 10.17601 0.000775 0.003753 0.017116
0.75626 7.80325 7.51854 0.004021 0.012311 0.008780
0.76219 9.78179 8.80647 0.004243 0.034722 -0.032592
6.50518 13.60731 10.28319 0.022628 0.014141 0.027332
0.76195 13.71524 8.92333 0.069504 0.255715 -0.104503
6.51446 11.75228 6.08990 0.002931 0.003689 0.038908
6.47531 5.78762 10.21576 -0.001980 -0.000774 0.008291
0.75924 11.78088 7.51087 0.005289 -0.026715 -0.013839
0.72826 5.80976 8.83134 0.000970 -0.000845 -0.003955
2.66964 7.77791 0.68338 -0.001824 -0.004407 -0.005299
2.67464 9.75045 4.81320 -0.011678 0.036611 0.042714
4.58554 7.77863 2.08974 -0.000822 -0.013313 0.007808
4.59188 9.70418 3.44549 -0.009988 0.013343 -0.015776
2.71766 13.68965 4.71018 -0.024172 -0.193618 -0.105244
4.64089 13.64003 3.34988 0.023267 -0.023956 -0.045893
2.68707 11.60734 0.72114 -0.013066 0.013205 -0.020451
2.64324 5.80174 4.78977 0.001426 0.007619 0.007022
4.60200 11.62271 2.11058 0.008501 0.024395 -0.004798
4.55938 5.79231 3.40243 0.000057 -0.003634 -0.004886
2.67021 7.78728 6.11731 0.003415 0.022311 -0.019402
2.67873 9.71822 10.18147 -0.003390 -0.005419 0.008605
4.58692 7.79774 7.51484 -0.000854 0.005270 0.015808
4.59203 9.77308 8.80281 -0.007663 -0.003222 -0.015768
2.66995 13.59489 10.30188 0.040534 -0.015977 0.065192
4.57459 13.67765 8.91914 0.013788 -0.055707 0.058304
2.67882 11.74947 6.09680 -0.010755 -0.003003 0.016219
2.64340 5.78705 10.21695 0.002507 -0.001982 0.005731
4.59833 11.76147 7.50444 -0.016010 -0.032292 -0.019364
4.55900 5.80630 8.83117 0.003226 0.002724 -0.009127
4.58436 16.70124 8.05069 -0.086184 -0.009534 -0.032343
2.74539 15.03993 5.63368 -0.119797 -0.170520 0.165472
0.85664 14.93204 2.29162 -0.016170 0.003709 0.015512
2.55882 4.50364 5.86488 0.003854 0.000901 -0.003577
0.64095 4.48047 2.33999 0.003139 -0.005841 0.005000
2.77772 14.91041 0.50517 -0.019255 -0.011322 -0.001364
0.98297 15.17675 8.16547 0.140916 -0.477017 0.177060
2.55755 4.48161 0.44571 0.003635 -0.006260 -0.003931
0.64327 4.52321 7.74288 0.003943 -0.008907 0.004712
6.53735 15.04961 5.70088 -0.003059 -0.068385 -0.026898
4.70744 14.93904 2.28727 -0.008011 0.012706 0.004719
6.38935 4.51110 5.86814 0.002949 -0.003372 -0.004765
4.47481 4.48429 2.33930 0.003222 -0.007054 0.004607
6.60524 14.92792 0.48343 -0.016928 0.015362 0.003642
4.55519 15.06510 8.04886 0.005284 -0.100120 0.031358
6.39024 4.48265 0.44500 0.002872 -0.007476 -0.004521
4.47377 4.51744 7.74515 0.004588 -0.005738 0.005416
0.09193 15.03150 1.63764 0.002693 -0.025127 0.016614
7.15034 4.42604 6.51963 0.000029 0.003176 -0.001451
1.40022 4.39027 1.68898 -0.000393 0.002613 0.000274
2.00990 15.03357 1.15019 0.015390 0.001111 -0.006737
0.26693 15.78741 7.92664 -0.311592 0.130901 0.023331
7.14892 4.39293 1.09699 0.000099 0.002307 -0.000434
1.40562 4.43287 7.09379 0.000960 0.000108 -0.001533
7.23336 15.74120 5.65718 -0.060730 0.016850 -0.050819
3.93420 15.04109 1.64210 0.004679 -0.011177 0.028893
3.31902 4.41779 6.51687 0.001535 0.004738 -0.000429
5.23344 4.39394 1.68751 0.000499 0.003319 0.000541
5.84149 15.04260 1.13757 0.002609 -0.003494 -0.012780
3.31681 4.39246 1.09692 0.000087 0.002639 0.000920
5.23561 4.43038 7.09482 0.000477 0.001328 0.000135
3.42941 18.39822 6.99532 -0.070744 -0.606209 0.034486
3.47282 17.31165 6.95452 -0.049248 0.133613 0.084861
6.13311 17.09051 7.81646 -0.118535 0.004252 -0.027976
2.77878 17.19498 4.24866 -0.008861 0.155520 -0.000652
4.27755 17.23364 9.52745 0.070865 -0.038592 0.020229
0.95785 16.92733 5.98645 0.013350 -0.031712 -0.187312
3.41204 19.87127 7.03880 0.285722 0.201786 -0.400511
4.39553 19.36982 5.62970 -0.052533 0.624788 0.076061
-----------------------------------------------------------------------------------
total drift: 0.017894 0.013094 -0.008708
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.1228689639 eV
energy without entropy= -444.0851364810 energy(sigma->0) = -444.11029147
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.706
4 0.723 0.932 0.062 1.717
5 0.705 0.922 0.165 1.792
6 0.710 0.924 0.151 1.785
7 0.726 0.937 0.059 1.721
8 0.706 0.915 0.148 1.769
9 0.726 0.938 0.059 1.722
10 0.706 0.916 0.148 1.771
11 0.629 0.954 0.483 2.066
12 0.725 0.926 0.057 1.709
13 0.723 0.931 0.062 1.717
14 0.725 0.924 0.057 1.707
15 0.724 0.920 0.060 1.704
16 0.711 0.923 0.151 1.785
17 0.705 0.917 0.161 1.784
18 0.726 0.918 0.055 1.700
19 0.706 0.917 0.149 1.772
20 0.727 0.913 0.054 1.694
21 0.706 0.915 0.148 1.770
22 0.724 0.925 0.057 1.706
23 0.723 0.924 0.060 1.708
24 0.724 0.926 0.057 1.707
25 0.723 0.933 0.062 1.719
26 0.703 0.922 0.174 1.799
27 0.711 0.922 0.152 1.785
28 0.726 0.940 0.059 1.725
29 0.706 0.915 0.148 1.769
30 0.726 0.936 0.059 1.721
31 0.706 0.916 0.148 1.771
32 0.725 0.926 0.057 1.708
33 0.723 0.931 0.062 1.716
34 0.725 0.925 0.057 1.707
35 0.723 0.923 0.060 1.707
36 0.711 0.927 0.152 1.790
37 0.703 0.921 0.173 1.797
38 0.725 0.916 0.055 1.697
39 0.706 0.917 0.149 1.772
40 0.725 0.917 0.055 1.698
41 0.706 0.915 0.148 1.770
42 0.628 0.954 0.484 2.066
43 1.236 2.981 0.005 4.222
44 1.247 2.935 0.009 4.191
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.936 0.009 4.192
48 1.245 2.943 0.010 4.197
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.189
51 1.244 2.942 0.010 4.196
52 1.247 2.936 0.009 4.192
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.247 2.935 0.009 4.191
56 1.236 2.978 0.005 4.219
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.136 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.149 0.006 0.000 0.155
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.145 0.006 0.000 0.151
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.131 0.004 0.000 0.136
74 0.962 2.258 0.007 3.228
75 1.472 3.752 0.005 5.229
76 1.474 3.750 0.006 5.231
77 1.474 3.751 0.006 5.230
78 1.471 3.755 0.005 5.232
79 1.499 3.574 0.002 5.075
80 1.502 3.552 0.002 5.055
--------------------------------------------------
tot 61.82 110.37 5.01 177.20
total amount of memory used by VASP MPI-rank0 810216. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9201. 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): 815.494
User time (sec): 813.706
System time (sec): 1.788
Elapsed time (sec): 815.533
Maximum memory used (kb): 1597720.
Average memory used (kb): N/A
Minor page faults: 183480
Major page faults: 0
Voluntary context switches: 8662