iterations/neb0_image08_iter34_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 15:50:33
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 0.849 0.308 0.063- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.850 0.385 0.444- 25 2.35 12 2.35 4 2.35 18 2.36
3 0.099 0.308 0.193- 4 2.35 1 2.38 22 2.38 10 2.38
4 0.099 0.384 0.318- 9 2.34 2 2.35 3 2.35 23 2.36
5 0.859 0.542 0.439- 51 1.64 6 2.37 18 2.37 27 2.38
6 0.104 0.538 0.306- 44 1.68 9 2.35 5 2.37 26 2.38
7 0.848 0.459 0.066- 13 2.34 16 2.35 30 2.36 9 2.36
8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.100 0.459 0.193- 4 2.34 6 2.35 7 2.36 28 2.36
10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.350 0.662 0.518- 76 1.61 43 1.66 80 1.70 74 1.73 78 1.74
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.850 0.384 0.939- 7 2.34 35 2.36 15 2.36 1 2.36
14 0.100 0.309 0.694- 15 2.37 32 2.37 12 2.37 21 2.39
15 0.100 0.388 0.813- 13 2.36 33 2.36 14 2.37 20 2.39
16 0.852 0.537 0.951- 55 1.67 7 2.35 17 2.38 37 2.39
17 0.102 0.542 0.822- 48 1.62 16 2.38 36 2.39 20 2.40
18 0.851 0.464 0.560- 2 2.36 5 2.37 20 2.38 40 2.38
19 0.846 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.101 0.466 0.691- 18 2.38 38 2.38 15 2.39 17 2.40
21 0.096 0.230 0.815- 50 1.69 19 2.36 39 2.36 14 2.39
22 0.349 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.350 0.385 0.444- 25 2.35 4 2.36 32 2.36 38 2.38
24 0.599 0.308 0.193- 25 2.36 1 2.38 22 2.38 31 2.38
25 0.600 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.354 0.542 0.436- 43 1.61 27 2.36 6 2.38 38 2.40
27 0.607 0.540 0.310- 52 1.68 26 2.36 30 2.37 5 2.38
28 0.353 0.459 0.068- 33 2.34 36 2.34 9 2.36 30 2.37
29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.602 0.460 0.198- 25 2.34 7 2.36 28 2.37 27 2.37
31 0.596 0.230 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.565- 23 2.36 34 2.37 14 2.37 29 2.39
33 0.351 0.385 0.940- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.309 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.387 0.812- 13 2.36 34 2.36 33 2.36 40 2.37
36 0.352 0.537 0.953- 47 1.67 28 2.34 37 2.38 17 2.39
37 0.600 0.541 0.821- 56 1.63 36 2.38 40 2.38 16 2.39
38 0.351 0.464 0.561- 23 2.38 40 2.38 20 2.38 26 2.40
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.465 0.691- 35 2.37 38 2.38 37 2.38 18 2.38
41 0.596 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.594 0.662 0.745- 77 1.59 75 1.60 56 1.66 74 1.69
43 0.357 0.596 0.515- 26 1.61 11 1.66
44 0.113 0.589 0.209- 59 1.01 6 1.68
45 0.335 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.364 0.589 0.047- 62 1.01 36 1.67
48 0.116 0.604 0.780- 63 0.99 17 1.62
49 0.335 0.178 0.041- 71 1.00 39 1.69
50 0.085 0.180 0.714- 65 1.01 21 1.69
51 0.868 0.592 0.536- 66 0.99 5 1.64
52 0.615 0.591 0.212- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.861 0.590 0.044- 70 1.01 16 1.67
56 0.597 0.596 0.744- 37 1.63 42 1.66
57 0.835 0.178 0.041- 64 1.00 19 1.69
58 0.584 0.179 0.714- 72 1.01 41 1.69
59 0.013 0.594 0.150- 44 1.01
60 0.934 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.594 0.106- 47 1.01
63 0.092 0.625 0.706- 48 0.99
64 0.934 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.949 0.622 0.529- 51 0.99
67 0.515 0.595 0.152- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.684 0.174 0.156- 54 1.00
70 0.763 0.594 0.105- 55 1.01
71 0.434 0.174 0.101- 49 1.00
72 0.684 0.176 0.654- 58 1.01
73 0.440 0.751 0.653- 79 0.99
74 0.441 0.688 0.651- 42 1.69 11 1.73
75 0.790 0.679 0.720- 42 1.60
76 0.274 0.679 0.385- 11 1.61
77 0.548 0.680 0.882- 42 1.59
78 0.140 0.665 0.578- 11 1.74
79 0.435 0.790 0.660- 73 0.99
80 0.558 0.676 0.471- 11 1.70
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)
0.849319880 0.307778240 0.062621000
0.849873070 0.385239730 0.444383150
0.099226000 0.307500270 0.192624920
0.099192370 0.383529360 0.317629200
0.858508330 0.542211190 0.438615940
0.104105490 0.537875750 0.306063410
0.847940060 0.458875750 0.066310150
0.845632390 0.229831110 0.442195230
0.099502510 0.458668320 0.192615410
0.095402290 0.229084930 0.313712970
0.350118300 0.661610120 0.517719170
0.849805170 0.308067340 0.564952910
0.849527960 0.384441840 0.939076090
0.099517110 0.309220070 0.694478780
0.100233510 0.387684680 0.813093240
0.851625810 0.537211280 0.950675070
0.102068310 0.542460070 0.821989960
0.850892880 0.464296850 0.560337260
0.845648040 0.229104200 0.942589370
0.100602320 0.466201380 0.691088500
0.095773420 0.230231000 0.814899460
0.349309890 0.307789090 0.062735090
0.349802940 0.385113030 0.443503730
0.599386130 0.307967690 0.192594020
0.600430500 0.383864970 0.318194970
0.354112600 0.542461750 0.435780930
0.606672350 0.540492800 0.310485740
0.353089760 0.458861730 0.068275170
0.345337840 0.229553600 0.442006440
0.602162280 0.460332920 0.197712920
0.595563560 0.229526360 0.313882230
0.348942820 0.307872590 0.564693670
0.350736480 0.384643340 0.939767070
0.599252500 0.308535240 0.693589140
0.600065220 0.386590400 0.812263800
0.352108630 0.536964980 0.952630620
0.600224220 0.540714310 0.820965600
0.351069290 0.464457010 0.560922150
0.345781580 0.229105290 0.942727510
0.601235150 0.464718970 0.691392740
0.595639270 0.229839050 0.814667750
0.593529330 0.661573410 0.745283980
0.356738380 0.595985560 0.515440610
0.112739340 0.589452000 0.209187120
0.334611180 0.178071910 0.540518340
0.084292760 0.177342490 0.215942500
0.363840960 0.589215000 0.046555580
0.115550390 0.603690640 0.779768660
0.334521300 0.177576090 0.041075890
0.084671300 0.179625740 0.713994070
0.867607620 0.591810750 0.536319290
0.615200270 0.591237250 0.211538930
0.834375370 0.178433370 0.540913240
0.584746540 0.177850400 0.215914830
0.861462730 0.589852140 0.043772720
0.597263960 0.596200130 0.744463210
0.834586500 0.177578300 0.040921850
0.584474450 0.178993140 0.714405700
0.012662440 0.594048960 0.149618890
0.933535570 0.175208580 0.601149490
0.183303050 0.173812120 0.155816830
0.263386740 0.593936970 0.106382680
0.091741010 0.625246390 0.705632180
0.933572980 0.173975930 0.101066300
0.184214720 0.175848800 0.654235700
0.949038700 0.621839340 0.528574090
0.514632240 0.594944730 0.151706270
0.433656030 0.174691980 0.600765650
0.683688400 0.174249370 0.155746420
0.762972090 0.594318060 0.105134850
0.433546020 0.174099570 0.101216310
0.683820770 0.175505930 0.654377910
0.440253150 0.750998340 0.652502880
0.441480350 0.687589520 0.650535130
0.790054260 0.679322830 0.720145560
0.274444560 0.679405980 0.385146390
0.547711990 0.679780770 0.882295900
0.139624650 0.664984940 0.578384170
0.435447290 0.790097440 0.660180340
0.557605100 0.675510830 0.471158360
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)
0.84931988 0.30777824 0.06262100
0.84987307 0.38523973 0.44438315
0.09922600 0.30750027 0.19262492
0.09919237 0.38352936 0.31762920
0.85850833 0.54221119 0.43861594
0.10410549 0.53787575 0.30606341
0.84794006 0.45887575 0.06631015
0.84563239 0.22983111 0.44219523
0.09950251 0.45866832 0.19261541
0.09540229 0.22908493 0.31371297
0.35011830 0.66161012 0.51771917
0.84980517 0.30806734 0.56495291
0.84952796 0.38444184 0.93907609
0.09951711 0.30922007 0.69447878
0.10023351 0.38768468 0.81309324
0.85162581 0.53721128 0.95067507
0.10206831 0.54246007 0.82198996
0.85089288 0.46429685 0.56033726
0.84564804 0.22910420 0.94258937
0.10060232 0.46620138 0.69108850
0.09577342 0.23023100 0.81489946
0.34930989 0.30778909 0.06273509
0.34980294 0.38511303 0.44350373
0.59938613 0.30796769 0.19259402
0.60043050 0.38386497 0.31819497
0.35411260 0.54246175 0.43578093
0.60667235 0.54049280 0.31048574
0.35308976 0.45886173 0.06827517
0.34533784 0.22955360 0.44200644
0.60216228 0.46033292 0.19771292
0.59556356 0.22952636 0.31388223
0.34894282 0.30787259 0.56469367
0.35073648 0.38464334 0.93976707
0.59925250 0.30853524 0.69358914
0.60006522 0.38659040 0.81226380
0.35210863 0.53696498 0.95263062
0.60022422 0.54071431 0.82096560
0.35106929 0.46445701 0.56092215
0.34578158 0.22910529 0.94272751
0.60123515 0.46471897 0.69139274
0.59563927 0.22983905 0.81466775
0.59352933 0.66157341 0.74528398
0.35673838 0.59598556 0.51544061
0.11273934 0.58945200 0.20918712
0.33461118 0.17807191 0.54051834
0.08429276 0.17734249 0.21594250
0.36384096 0.58921500 0.04655558
0.11555039 0.60369064 0.77976866
0.33452130 0.17757609 0.04107589
0.08467130 0.17962574 0.71399407
0.86760762 0.59181075 0.53631929
0.61520027 0.59123725 0.21153893
0.83437537 0.17843337 0.54091324
0.58474654 0.17785040 0.21591483
0.86146273 0.58985214 0.04377272
0.59726396 0.59620013 0.74446321
0.83458650 0.17757830 0.04092185
0.58447445 0.17899314 0.71440570
0.01266244 0.59404896 0.14961889
0.93353557 0.17520858 0.60114949
0.18330305 0.17381212 0.15581683
0.26338674 0.59393697 0.10638268
0.09174101 0.62524639 0.70563218
0.93357298 0.17397593 0.10106630
0.18421472 0.17584880 0.65423570
0.94903870 0.62183934 0.52857409
0.51463224 0.59494473 0.15170627
0.43365603 0.17469198 0.60076565
0.68368840 0.17424937 0.15574642
0.76297209 0.59431806 0.10513485
0.43354602 0.17409957 0.10121631
0.68382077 0.17550593 0.65437791
0.44025315 0.75099834 0.65250288
0.44148035 0.68758952 0.65053513
0.79005426 0.67932283 0.72014556
0.27444456 0.67940598 0.38514639
0.54771199 0.67978077 0.88229590
0.13962465 0.66498494 0.57838417
0.43544729 0.79009744 0.66018034
0.55760510 0.67551083 0.47115836
position of ions in cartesian coordinates (Angst):
6.50842317 7.79485326 0.67864006
6.51266232 9.75665845 4.81589574
0.76037876 7.78781334 2.08752634
0.76012105 9.71334128 3.44223022
6.57883518 13.73214904 4.75339498
0.79777078 13.62234882 3.31688875
6.49784947 11.62157902 0.71862034
6.48016557 5.82074866 4.79218468
0.76249768 11.61632561 2.08742328
0.73107729 5.80185075 3.39978902
2.68299154 16.75607022 5.61065725
6.51214200 7.80217507 6.12254157
6.51001771 9.73645093 10.17701175
0.76260957 7.83136934 7.52624710
0.76809941 9.81857974 8.81170285
6.52609374 13.60552032 10.30271291
0.78215967 13.73845222 8.90811891
6.52047723 11.75887488 6.07252057
6.48028550 5.80233879 10.21508608
0.77092564 11.80710939 7.48950576
0.73392129 5.83087635 8.83127732
2.67679662 7.79512805 0.67987648
2.68057491 9.75344962 4.80636523
4.59315585 7.79965131 2.08719147
4.60115896 9.72184100 3.44836162
2.71360027 13.73849477 4.72267124
4.64899089 13.68862875 3.36481469
2.70576214 11.62122395 0.73991577
2.64635840 5.81372038 4.79013871
4.61442977 11.65848360 2.14266632
4.56386312 5.81303050 3.40162334
2.67398372 7.79724279 6.11973212
2.68772872 9.74155416 10.18450008
4.59213183 7.81402520 7.51660584
4.59835979 9.79086579 8.80271399
2.69824364 13.59928248 10.32390571
4.59957822 13.69423876 8.89701766
2.69027908 11.76293113 6.07885918
2.64975883 5.80236640 10.21658314
4.60732508 11.76956558 7.49280289
4.56444329 5.82094975 8.82876622
4.54827461 16.75514050 8.07683627
2.73372188 15.09404949 5.58596391
0.86393284 14.92857924 2.26701521
2.56415893 4.50988481 5.85773779
0.64594385 4.49141137 2.34022502
2.78814966 14.92257693 0.50453492
0.88547419 15.28918989 8.45055571
2.56347017 4.49732757 0.44515010
0.64884464 4.54923742 7.73773938
6.64856395 14.98831742 5.81223159
4.71434119 14.97379284 2.29250238
6.39390190 4.51903922 5.86201742
4.48097121 4.50427480 2.33992515
6.60147505 14.93871327 0.47437635
4.57689345 15.09948373 8.06794137
6.39551981 4.49738354 0.44348073
4.47888616 4.53321606 7.74220032
0.09703354 15.04500277 1.62145881
7.15377643 4.43736754 6.51481332
1.40466960 4.40200051 1.68862750
2.01835893 15.04216649 1.15289676
0.70302053 15.83511512 7.64711940
7.15406310 4.40614920 1.09528177
1.41165582 4.45358188 7.09012238
7.27257846 15.74882749 5.72829484
3.94367832 15.06768922 1.64408029
3.32314952 4.42428402 6.51065355
5.23917258 4.41307439 1.68786445
5.84673142 15.05181805 1.13937370
3.32230651 4.40928053 1.09690747
5.24018694 4.44489828 7.09166355
3.37370391 19.01993416 7.07134336
3.38310807 17.41402970 7.05001834
6.05426480 17.20466586 7.80440467
2.10309611 17.20677173 4.17393157
4.19717175 17.21626374 9.56167007
1.06995766 16.84154159 6.26809963
3.33687613 20.01016578 7.15454599
4.27298364 17.10812238 5.10606565
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 38132
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 38184
maximum and minimum number of plane-waves per node : 38281 38132
maximum number of plane-waves: 38281
maximum index in each direction:
IXMAX= 12 IYMAX= 41 IZMAX= 17
IXMIN= -12 IYMIN= -41 IZMIN= -18
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 168 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 810217. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9202. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2355
Maximum index for augmentation-charges 4218 (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) : 0.2104536E+04 (-0.1160511E+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 = 23874.30545557
-Hartree energ DENC = -38046.74497896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.29973479
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00415283
eigenvalues EBANDS = -533.41551109
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2104.53620602 eV
energy without entropy = 2104.53205319 energy(sigma->0) = 2104.53482175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) :-0.2245813E+04 (-0.2155926E+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 = 23874.30545557
-Hartree energ DENC = -38046.74497896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.29973479
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01221455
eigenvalues EBANDS = -2779.23701104
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.27723220 eV
energy without entropy = -141.28944676 energy(sigma->0) = -141.28130372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.3253542E+03 (-0.3221270E+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 = 23874.30545557
-Hartree energ DENC = -38046.74497896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.29973479
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02069770
eigenvalues EBANDS = -3104.55830466
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.63143808 eV
energy without entropy = -466.61074038 energy(sigma->0) = -466.62453884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1227287E+02 (-0.1222358E+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 = 23874.30545557
-Hartree energ DENC = -38046.74497896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.29973479
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02336326
eigenvalues EBANDS = -3116.82851083
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.90430980 eV
energy without entropy = -478.88094654 energy(sigma->0) = -478.89652205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.4609168E+00 (-0.4606979E+00)
number of electron 325.9999894 magnetization
augmentation part 12.2274735 magnetization
Broyden mixing:
rms(total) = 0.42906E+01 rms(broyden)= 0.42872E+01
rms(prec ) = 0.44774E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23874.30545557
-Hartree energ DENC = -38046.74497896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.29973479
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02344454
eigenvalues EBANDS = -3117.28934635
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.36522661 eV
energy without entropy = -479.34178207 energy(sigma->0) = -479.35741176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.3174405E+02 (-0.1442823E+02)
number of electron 325.9999896 magnetization
augmentation part 9.4413042 magnetization
Broyden mixing:
rms(total) = 0.27136E+01 rms(broyden)= 0.27116E+01
rms(prec ) = 0.27706E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9098
0.9098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23874.30545557
-Hartree energ DENC = -38453.32797322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.65481915
PAW double counting = 19936.97025200 -19268.05329606
entropy T*S EENTRO = 0.01160141
eigenvalues EBANDS = -2699.06391437
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.62118131 eV
energy without entropy = -447.63278272 energy(sigma->0) = -447.62504845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.4007655E+00 (-0.4398242E+01)
number of electron 325.9999906 magnetization
augmentation part 9.1322874 magnetization
Broyden mixing:
rms(total) = 0.13545E+01 rms(broyden)= 0.13526E+01
rms(prec ) = 0.14228E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0037
1.2086 0.7987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23874.30545557
-Hartree energ DENC = -38504.14765281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.64430714
PAW double counting = 26972.37345226 -26303.45532302
entropy T*S EENTRO = -0.01327119
eigenvalues EBANDS = -2652.61078897
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.02194682 eV
energy without entropy = -448.00867562 energy(sigma->0) = -448.01752308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2376
total energy-change (2. order) : 0.1012620E+01 (-0.7819040E+00)
number of electron 325.9999896 magnetization
augmentation part 9.0132967 magnetization
Broyden mixing:
rms(total) = 0.99051E+00 rms(broyden)= 0.98775E+00
rms(prec ) = 0.10674E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0237
1.2854 1.2854 0.5004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23874.30545557
-Hartree energ DENC = -38513.05805041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.31389122
PAW double counting = 30994.73758336 -30325.48101724
entropy T*S EENTRO = 0.00425006
eigenvalues EBANDS = -2645.71331353
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.00932677 eV
energy without entropy = -447.01357683 energy(sigma->0) = -447.01074346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.8873527E+00 (-0.1003894E+01)
number of electron 325.9999907 magnetization
augmentation part 9.4379129 magnetization
Broyden mixing:
rms(total) = 0.55962E+00 rms(broyden)= 0.55494E+00
rms(prec ) = 0.64694E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1443
2.2298 0.9656 0.9656 0.4160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23874.30545557
-Hartree energ DENC = -38527.65264543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.56592550
PAW double counting = 33033.66754381 -32364.19634601
entropy T*S EENTRO = -0.00530708
eigenvalues EBANDS = -2631.68847464
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.12197407 eV
energy without entropy = -446.11666699 energy(sigma->0) = -446.12020505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2264
total energy-change (2. order) :-0.1225831E+00 (-0.9269173E-01)
number of electron 325.9999894 magnetization
augmentation part 9.0839111 magnetization
Broyden mixing:
rms(total) = 0.64404E+00 rms(broyden)= 0.63938E+00
rms(prec ) = 0.72711E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0772
2.2767 1.0490 1.0490 0.6712 0.3402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23874.30545557
-Hartree energ DENC = -38558.29962621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.66167009
PAW double counting = 35162.88167210 -34493.66716412
entropy T*S EENTRO = 0.01999842
eigenvalues EBANDS = -2604.02843722
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.24455717 eV
energy without entropy = -446.26455558 energy(sigma->0) = -446.25122331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.6051207E+00 (-0.1876068E+00)
number of electron 325.9999900 magnetization
augmentation part 9.1909216 magnetization
Broyden mixing:
rms(total) = 0.12114E+00 rms(broyden)= 0.11764E+00
rms(prec ) = 0.12962E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0770
2.2876 1.3394 0.8805 0.8805 0.7246 0.3494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23874.30545557
-Hartree energ DENC = -38563.08503415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.91390452
PAW double counting = 35166.27374611 -34496.96603059
entropy T*S EENTRO = -0.06845926
eigenvalues EBANDS = -2598.89489283
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.63943643 eV
energy without entropy = -445.57097717 energy(sigma->0) = -445.61661667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.2665699E-01 (-0.2001980E-01)
number of electron 325.9999901 magnetization
augmentation part 9.2298958 magnetization
Broyden mixing:
rms(total) = 0.88404E-01 rms(broyden)= 0.87645E-01
rms(prec ) = 0.92868E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0101
2.2625 1.4534 0.8510 0.8510 0.6503 0.6503 0.3523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23874.30545557
-Hartree energ DENC = -38561.41357197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.94694673
PAW double counting = 35050.54763654 -34381.14150253
entropy T*S EENTRO = -0.07754889
eigenvalues EBANDS = -2600.71538307
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.66609342 eV
energy without entropy = -445.58854453 energy(sigma->0) = -445.64024379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.4436388E-02 (-0.4143222E-02)
number of electron 325.9999901 magnetization
augmentation part 9.2281797 magnetization
Broyden mixing:
rms(total) = 0.62058E-01 rms(broyden)= 0.62049E-01
rms(prec ) = 0.65503E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1197
2.2571 2.2571 0.9277 0.9277 0.7603 0.7603 0.3511 0.7161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23874.30545557
-Hartree energ DENC = -38562.14162416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.99763454
PAW double counting = 34984.52190226 -34315.11092423
entropy T*S EENTRO = -0.07560378
eigenvalues EBANDS = -2600.04924421
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.67052980 eV
energy without entropy = -445.59492603 energy(sigma->0) = -445.64532855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.2749024E-02 (-0.1679100E-02)
number of electron 325.9999901 magnetization
augmentation part 9.2258994 magnetization
Broyden mixing:
rms(total) = 0.26405E-01 rms(broyden)= 0.26374E-01
rms(prec ) = 0.30068E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1686
2.7405 2.4552 0.9710 0.9478 0.9478 0.7655 0.7655 0.3511 0.5731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23874.30545557
-Hartree energ DENC = -38562.19453975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.05700811
PAW double counting = 34854.79436407 -34185.35550610
entropy T*S EENTRO = -0.07534931
eigenvalues EBANDS = -2600.08658563
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.67327883 eV
energy without entropy = -445.59792952 energy(sigma->0) = -445.64816239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.3015314E-02 (-0.6998855E-03)
number of electron 325.9999900 magnetization
augmentation part 9.2286164 magnetization
Broyden mixing:
rms(total) = 0.27937E-01 rms(broyden)= 0.27865E-01
rms(prec ) = 0.32216E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1586
2.7744 2.4174 1.3109 0.9296 0.9296 0.7867 0.7867 0.3514 0.6687 0.6305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23874.30545557
-Hartree energ DENC = -38562.58214043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.13364646
PAW double counting = 34776.72854447 -34107.25523669
entropy T*S EENTRO = -0.07307857
eigenvalues EBANDS = -2599.81535915
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.67629414 eV
energy without entropy = -445.60321557 energy(sigma->0) = -445.65193462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.1795722E-02 (-0.5378220E-03)
number of electron 325.9999901 magnetization
augmentation part 9.2453160 magnetization
Broyden mixing:
rms(total) = 0.35748E-01 rms(broyden)= 0.35443E-01
rms(prec ) = 0.41921E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1519
2.8517 2.2781 1.5627 0.9542 0.9542 0.9217 0.7868 0.7868 0.3515 0.6116
0.6116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23874.30545557
-Hartree energ DENC = -38563.11723558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.16119443
PAW double counting = 34782.74592417 -34113.27939119
entropy T*S EENTRO = -0.07719712
eigenvalues EBANDS = -2599.29871435
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.67808986 eV
energy without entropy = -445.60089274 energy(sigma->0) = -445.65235749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.1583595E-02 (-0.1056053E-02)
number of electron 325.9999900 magnetization
augmentation part 9.2190183 magnetization
Broyden mixing:
rms(total) = 0.45478E-01 rms(broyden)= 0.45091E-01
rms(prec ) = 0.51808E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1209
2.9143 2.2966 1.7084 0.9487 0.9487 0.8806 0.8806 0.7695 0.7695 0.5616
0.3518 0.4209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23874.30545557
-Hartree energ DENC = -38563.28759710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.19576869
PAW double counting = 34799.09541619 -34129.63785599
entropy T*S EENTRO = -0.07076523
eigenvalues EBANDS = -2599.16196980
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.67967346 eV
energy without entropy = -445.60890823 energy(sigma->0) = -445.65608505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.6447958E-03 (-0.5270026E-03)
number of electron 325.9999901 magnetization
augmentation part 9.2342646 magnetization
Broyden mixing:
rms(total) = 0.90667E-02 rms(broyden)= 0.84703E-02
rms(prec ) = 0.11032E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1696
2.5764 2.5764 2.4750 1.1285 0.8741 0.8741 0.9126 0.9126 0.7582 0.7582
0.5876 0.3518 0.4194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23874.30545557
-Hartree energ DENC = -38563.21091704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.19121118
PAW double counting = 34793.09806173 -34123.63501854
entropy T*S EENTRO = -0.07555787
eigenvalues EBANDS = -2599.23542749
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.68031826 eV
energy without entropy = -445.60476039 energy(sigma->0) = -445.65513230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.2573541E-02 (-0.9934989E-04)
number of electron 325.9999901 magnetization
augmentation part 9.2408821 magnetization
Broyden mixing:
rms(total) = 0.26923E-01 rms(broyden)= 0.26839E-01
rms(prec ) = 0.31090E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1820
2.8371 2.8371 2.5161 0.9820 0.9820 1.0459 1.0459 0.7346 0.7346 0.8382
0.3517 0.6195 0.5851 0.4380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23874.30545557
-Hartree energ DENC = -38563.00047303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.18601444
PAW double counting = 34794.39433816 -34124.93002849
entropy T*S EENTRO = -0.07664154
eigenvalues EBANDS = -2599.44343111
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.68289180 eV
energy without entropy = -445.60625026 energy(sigma->0) = -445.65734462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1413585E-02 (-0.5461544E-04)
number of electron 325.9999901 magnetization
augmentation part 9.2331395 magnetization
Broyden mixing:
rms(total) = 0.43051E-02 rms(broyden)= 0.39471E-02
rms(prec ) = 0.46425E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2274
3.5617 2.4316 2.4316 1.4769 1.0410 1.0410 0.9048 0.9048 0.8645 0.8645
0.7607 0.7607 0.3517 0.5739 0.4411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23874.30545557
-Hartree energ DENC = -38562.86688352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.19318320
PAW double counting = 34797.82894046 -34128.36953565
entropy T*S EENTRO = -0.07496057
eigenvalues EBANDS = -2599.58237907
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.68430538 eV
energy without entropy = -445.60934481 energy(sigma->0) = -445.65931852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.1211487E-02 (-0.6893614E-04)
number of electron 325.9999900 magnetization
augmentation part 9.2303098 magnetization
Broyden mixing:
rms(total) = 0.10839E-01 rms(broyden)= 0.10757E-01
rms(prec ) = 0.12244E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2748
4.1885 2.4478 2.0620 2.0620 1.0805 1.0805 1.1657 0.8669 0.8669 0.8553
0.8553 0.7510 0.7510 0.3517 0.5735 0.4379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23874.30545557
-Hartree energ DENC = -38562.61004259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.18735816
PAW double counting = 34786.83147880 -34117.36956475
entropy T*S EENTRO = -0.07406678
eigenvalues EBANDS = -2599.83800948
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.68551687 eV
energy without entropy = -445.61145009 energy(sigma->0) = -445.66082794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.4886039E-03 (-0.1738667E-04)
number of electron 325.9999900 magnetization
augmentation part 9.2303797 magnetization
Broyden mixing:
rms(total) = 0.12622E-01 rms(broyden)= 0.12614E-01
rms(prec ) = 0.14424E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3282
5.1260 2.5471 2.1710 2.1381 1.0740 1.0740 1.1380 1.1380 0.8860 0.8860
0.7495 0.7495 0.7701 0.7701 0.3517 0.5704 0.4400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23874.30545557
-Hartree energ DENC = -38562.53091025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.18799988
PAW double counting = 34786.83888647 -34117.37483996
entropy T*S EENTRO = -0.07383602
eigenvalues EBANDS = -2599.92063538
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.68600547 eV
energy without entropy = -445.61216946 energy(sigma->0) = -445.66139347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.2058704E-03 (-0.1507335E-04)
number of electron 325.9999901 magnetization
augmentation part 9.2332265 magnetization
Broyden mixing:
rms(total) = 0.18799E-02 rms(broyden)= 0.16674E-02
rms(prec ) = 0.18443E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3853
6.0317 2.8807 2.2649 2.2649 1.0163 1.0163 1.1603 1.1603 0.9666 0.9666
0.7553 0.7553 0.7698 0.7698 0.7931 0.3517 0.5720 0.4398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23874.30545557
-Hartree energ DENC = -38562.50359631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.18763009
PAW double counting = 34790.56376475 -34121.09954208
entropy T*S EENTRO = -0.07476296
eigenvalues EBANDS = -2599.94703462
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.68621134 eV
energy without entropy = -445.61144839 energy(sigma->0) = -445.66129036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) :-0.2318695E-03 (-0.5478832E-05)
number of electron 325.9999901 magnetization
augmentation part 9.2341440 magnetization
Broyden mixing:
rms(total) = 0.23902E-02 rms(broyden)= 0.23551E-02
rms(prec ) = 0.26496E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4075
6.6653 2.9896 2.4109 1.9795 1.5630 1.0432 1.0432 0.9193 0.9193 0.9765
0.9765 0.7537 0.7537 0.8284 0.7788 0.7788 0.3517 0.5709 0.4398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23874.30545557
-Hartree energ DENC = -38562.44295334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.18575362
PAW double counting = 34792.26777616 -34122.80355115
entropy T*S EENTRO = -0.07498235
eigenvalues EBANDS = -2600.00581592
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.68644321 eV
energy without entropy = -445.61146086 energy(sigma->0) = -445.66144910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) :-0.8669218E-04 (-0.1241028E-05)
number of electron 325.9999901 magnetization
augmentation part 9.2334316 magnetization
Broyden mixing:
rms(total) = 0.68768E-03 rms(broyden)= 0.68393E-03
rms(prec ) = 0.74834E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4350
6.9131 3.0593 2.3959 2.0927 2.0927 1.0253 1.0253 1.0039 1.0039 0.9633
0.9633 0.7553 0.7553 0.8425 0.8425 0.8011 0.8011 0.3517 0.5714 0.4398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23874.30545557
-Hartree energ DENC = -38562.42560224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.18634201
PAW double counting = 34793.38684602 -34123.92335887
entropy T*S EENTRO = -0.07485559
eigenvalues EBANDS = -2600.02323102
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.68652990 eV
energy without entropy = -445.61167431 energy(sigma->0) = -445.66157804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) :-0.6551302E-04 (-0.6528340E-06)
number of electron 325.9999901 magnetization
augmentation part 9.2330526 magnetization
Broyden mixing:
rms(total) = 0.81228E-03 rms(broyden)= 0.80516E-03
rms(prec ) = 0.94023E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4658
7.3909 3.0349 2.5491 2.5491 1.8913 1.0361 1.0361 1.2506 1.0084 1.0084
0.9122 0.9122 0.7538 0.7538 0.9468 0.8021 0.8021 0.7811 0.3517 0.5712
0.4398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23874.30545557
-Hartree energ DENC = -38562.38864447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.18572607
PAW double counting = 34793.06011699 -34123.59661567
entropy T*S EENTRO = -0.07477205
eigenvalues EBANDS = -2600.05973607
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.68659542 eV
energy without entropy = -445.61182337 energy(sigma->0) = -445.66167140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) :-0.3137518E-04 (-0.2454083E-06)
number of electron 325.9999901 magnetization
augmentation part 9.2332122 magnetization
Broyden mixing:
rms(total) = 0.55889E-03 rms(broyden)= 0.55883E-03
rms(prec ) = 0.64226E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4896
7.5695 3.1461 2.6457 2.6457 1.6442 1.6442 1.0372 1.0372 1.1058 1.1058
1.2172 0.9269 0.9269 0.7539 0.7539 0.7991 0.7991 0.8256 0.8256 0.3517
0.5712 0.4398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23874.30545557
-Hartree energ DENC = -38562.36003432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.18499000
PAW double counting = 34792.58375183 -34123.11991317
entropy T*S EENTRO = -0.07479584
eigenvalues EBANDS = -2600.08795507
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.68662679 eV
energy without entropy = -445.61183095 energy(sigma->0) = -445.66169485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.1944281E-04 (-0.1179091E-06)
number of electron 325.9999901 magnetization
augmentation part 9.2335135 magnetization
Broyden mixing:
rms(total) = 0.40139E-03 rms(broyden)= 0.39316E-03
rms(prec ) = 0.45758E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5326
7.7636 3.7302 3.0462 2.4157 1.9793 1.6366 1.0449 1.0449 1.2557 1.2557
1.0593 1.0593 0.9258 0.9258 0.7538 0.7538 0.3517 0.8016 0.8016 0.8165
0.8165 0.5713 0.4398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23874.30545557
-Hartree energ DENC = -38562.34593054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.18487330
PAW double counting = 34792.29565883 -34122.83180645
entropy T*S EENTRO = -0.07486757
eigenvalues EBANDS = -2600.10190359
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.68664624 eV
energy without entropy = -445.61177867 energy(sigma->0) = -445.66169038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) :-0.1109176E-04 (-0.7667624E-07)
number of electron 325.9999901 magnetization
augmentation part 9.2334173 magnetization
Broyden mixing:
rms(total) = 0.74649E-04 rms(broyden)= 0.73121E-04
rms(prec ) = 0.83446E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5175
7.7998 3.9390 2.9283 2.2931 2.2931 1.4582 1.3676 1.3676 1.0429 1.0429
1.0740 1.0740 0.9411 0.9411 0.7537 0.7537 0.3517 0.7954 0.7954 0.7946
0.7946 0.8080 0.5712 0.4398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23874.30545557
-Hartree energ DENC = -38562.33477191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.18507534
PAW double counting = 34792.44472582 -34122.98101067
entropy T*S EENTRO = -0.07484022
eigenvalues EBANDS = -2600.11316547
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.68665733 eV
energy without entropy = -445.61181711 energy(sigma->0) = -445.66171059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.2035944E-05 (-0.1709360E-07)
number of electron 325.9999901 magnetization
augmentation part 9.2334173 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23874.30545557
-Hartree energ DENC = -38562.32991241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.18503308
PAW double counting = 34792.51893887 -34123.05525165
entropy T*S EENTRO = -0.07484231
eigenvalues EBANDS = -2600.11795471
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.68665936 eV
energy without entropy = -445.61181705 energy(sigma->0) = -445.66171193
--------------------------------------------------------------------------------------------------------
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 -89.8823 2 -89.8985 3 -89.8771 4 -89.8719 5 -90.0300
6 -90.0380 7 -89.7531 8 -90.2296 9 -89.7621 10 -90.2217
11 -89.9410 12 -89.8540 13 -89.8893 14 -89.8792 15 -89.9710
16 -90.1038 17 -90.1160 18 -89.8724 19 -90.2148 20 -89.9294
21 -90.2304 22 -89.8820 23 -89.9238 24 -89.8831 25 -89.8682
26 -90.0206 27 -90.0558 28 -89.7458 29 -90.2356 30 -89.7721
31 -90.2243 32 -89.8631 33 -89.8952 34 -89.8627 35 -89.9337
36 -90.0844 37 -90.2077 38 -89.8977 39 -90.2157 40 -89.9155
41 -90.2255 42 -90.1779 43 -76.2740 44 -76.7839 45 -77.0077
46 -77.0042 47 -76.7430 48 -76.3548 49 -77.0059 50 -77.0135
51 -76.4169 52 -76.7810 53 -76.9979 54 -77.0036 55 -76.8002
56 -76.5568 57 -77.0061 58 -77.0004 59 -39.9942 60 -40.3118
61 -40.3397 62 -39.8829 63 -39.8018 64 -40.3369 65 -40.3178
66 -40.0265 67 -39.9383 68 -40.3226 69 -40.3369 70 -39.9555
71 -40.3394 72 -40.3081 73 -37.3868 74 -68.2958 75 -80.4212
76 -79.5763 77 -80.3405 78 -79.7982 79 -77.7535 80 -79.6034
E-fermi : -0.9069 XC(G=0): -5.5316 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.8251 2.00000
2 -24.3107 2.00000
3 -24.2375 2.00000
4 -23.5585 2.00000
5 -23.2128 2.00000
6 -21.9445 2.00000
7 -21.7441 2.00000
8 -21.7002 2.00000
9 -21.6042 2.00000
10 -21.2145 2.00000
11 -21.2121 2.00000
12 -21.2109 2.00000
13 -21.2078 2.00000
14 -21.0245 2.00000
15 -20.9999 2.00000
16 -20.7747 2.00000
17 -20.7149 2.00000
18 -20.6716 2.00000
19 -20.5718 2.00000
20 -20.5161 2.00000
21 -20.4370 2.00000
22 -20.3416 2.00000
23 -15.1361 2.00000
24 -12.3953 2.00000
25 -11.7066 2.00000
26 -11.3952 2.00000
27 -11.3205 2.00000
28 -10.9756 2.00000
29 -10.9207 2.00000
30 -10.7674 2.00000
31 -10.6191 2.00000
32 -10.4463 2.00000
33 -10.4396 2.00000
34 -10.3312 2.00000
35 -10.3151 2.00000
36 -10.2214 2.00000
37 -10.1573 2.00000
38 -10.0978 2.00000
39 -10.0769 2.00000
40 -10.0537 2.00000
41 -9.7066 2.00000
42 -9.6831 2.00000
43 -9.6562 2.00000
44 -9.6329 2.00000
45 -9.5180 2.00000
46 -9.3618 2.00000
47 -9.2840 2.00000
48 -9.1927 2.00000
49 -9.1066 2.00000
50 -8.8647 2.00000
51 -8.8572 2.00000
52 -8.7107 2.00000
53 -8.6770 2.00000
54 -8.4989 2.00000
55 -8.3200 2.00000
56 -8.1179 2.00000
57 -7.8901 2.00000
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60 -7.7522 2.00000
61 -7.6756 2.00000
62 -7.6453 2.00000
63 -7.5359 2.00000
64 -7.3458 2.00000
65 -7.1510 2.00000
66 -7.0378 2.00000
67 -7.0038 2.00000
68 -6.9558 2.00000
69 -6.8863 2.00000
70 -6.8789 2.00000
71 -6.7789 2.00000
72 -6.7178 2.00000
73 -6.6613 2.00000
74 -6.5859 2.00000
75 -6.4743 2.00000
76 -6.3738 2.00000
77 -6.3156 2.00000
78 -6.2710 2.00000
79 -6.2187 2.00000
80 -5.9942 2.00000
81 -5.8843 2.00000
82 -5.8403 2.00000
83 -5.7515 2.00000
84 -5.7341 2.00000
85 -5.6103 2.00000
86 -5.5856 2.00000
87 -5.5686 2.00000
88 -5.4922 2.00000
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90 -5.3158 2.00000
91 -5.2427 2.00000
92 -5.1739 2.00000
93 -5.1026 2.00000
94 -5.0512 2.00000
95 -5.0318 2.00000
96 -5.0268 2.00000
97 -4.9301 2.00000
98 -4.8728 2.00000
99 -4.8345 2.00000
100 -4.7926 2.00000
101 -4.7609 2.00000
102 -4.7378 2.00000
103 -4.7163 2.00000
104 -4.6826 2.00000
105 -4.6599 2.00000
106 -4.6297 2.00000
107 -4.6137 2.00000
108 -4.5204 2.00000
109 -4.4966 2.00000
110 -4.4630 2.00000
111 -4.4384 2.00000
112 -4.3458 2.00000
113 -4.3174 2.00000
114 -4.2888 2.00000
115 -4.2340 2.00000
116 -4.1742 2.00000
117 -4.1399 2.00000
118 -4.1328 2.00000
119 -4.0663 2.00000
120 -4.0494 2.00000
121 -3.9781 2.00000
122 -3.9104 2.00000
123 -3.8149 2.00000
124 -3.7855 2.00000
125 -3.7116 2.00000
126 -3.6857 2.00000
127 -3.6554 2.00000
128 -3.6091 2.00000
129 -3.5982 2.00000
130 -3.5493 2.00000
131 -3.5219 2.00000
132 -3.5023 2.00000
133 -3.4454 2.00000
134 -3.3829 2.00000
135 -3.2254 2.00000
136 -3.2032 2.00000
137 -3.1741 2.00000
138 -2.6572 2.00000
139 -2.6421 2.00000
140 -2.5810 2.00000
141 -2.4712 2.00000
142 -2.3863 2.00000
143 -2.3681 2.00000
144 -2.3436 2.00000
145 -2.3249 2.00000
146 -2.2796 2.00000
147 -2.2657 2.00000
148 -2.2472 2.00000
149 -2.2290 2.00000
150 -2.1439 2.00000
151 -2.0651 2.00000
152 -1.9973 2.00000
153 -1.9937 2.00000
154 -1.9826 2.00000
155 -1.9601 2.00000
156 -1.9013 2.00000
157 -1.8227 2.00000
158 -1.7517 2.00000
159 -1.6406 2.00000
160 -1.4769 2.00042
161 -1.0879 2.02444
162 -0.9623 1.44941
163 -0.9059 0.99136
164 -0.6287 -0.06417
165 0.2743 -0.00000
166 0.6004 -0.00000
167 0.6090 -0.00000
168 0.6664 -0.00000
169 0.6682 -0.00000
170 0.6717 -0.00000
171 0.8578 -0.00000
172 0.8837 -0.00000
173 0.9370 -0.00000
174 0.9469 -0.00000
175 1.0160 -0.00000
176 1.1495 -0.00000
177 1.1798 -0.00000
178 1.3314 -0.00000
179 1.5591 -0.00000
180 1.5766 -0.00000
181 1.6733 -0.00000
182 1.6879 -0.00000
183 2.0296 -0.00000
184 2.0404 -0.00000
185 2.0979 -0.00000
186 2.1825 -0.00000
187 2.2436 -0.00000
188 2.2635 -0.00000
189 2.3661 -0.00000
190 2.3956 -0.00000
191 2.4317 -0.00000
192 2.4450 -0.00000
193 2.5043 -0.00000
194 2.5379 -0.00000
195 2.5854 -0.00000
196 2.7603 -0.00000
197 2.7697 -0.00000
198 2.8182 -0.00000
199 2.9583 -0.00000
200 3.0576 -0.00000
201 3.1321 -0.00000
202 3.1503 -0.00000
203 3.1520 -0.00000
204 3.1727 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.8240 2.00000
2 -24.3094 2.00000
3 -24.2380 2.00000
4 -23.5590 2.00000
5 -23.2112 2.00000
6 -21.9435 2.00000
7 -21.5886 2.00000
8 -21.5842 2.00000
9 -21.5543 2.00000
10 -21.5510 2.00000
11 -21.4428 2.00000
12 -21.4159 2.00000
13 -20.8957 2.00000
14 -20.8922 2.00000
15 -20.8573 2.00000
16 -20.8526 2.00000
17 -20.6704 2.00000
18 -20.6299 2.00000
19 -20.6050 2.00000
20 -20.5603 2.00000
21 -20.4938 2.00000
22 -20.3454 2.00000
23 -15.1351 2.00000
24 -11.8705 2.00000
25 -11.8568 2.00000
26 -11.2295 2.00000
27 -11.2170 2.00000
28 -10.9887 2.00000
29 -10.9783 2.00000
30 -10.8614 2.00000
31 -10.8481 2.00000
32 -10.7134 2.00000
33 -10.6727 2.00000
34 -10.5516 2.00000
35 -10.5348 2.00000
36 -10.3449 2.00000
37 -10.3316 2.00000
38 -10.3136 2.00000
39 -10.2935 2.00000
40 -9.7449 2.00000
41 -9.7164 2.00000
42 -9.6347 2.00000
43 -9.5900 2.00000
44 -9.5898 2.00000
45 -9.4321 2.00000
46 -9.4246 2.00000
47 -9.4205 2.00000
48 -9.3605 2.00000
49 -9.3033 2.00000
50 -8.7118 2.00000
51 -8.6879 2.00000
52 -8.5746 2.00000
53 -8.4949 2.00000
54 -8.4794 2.00000
55 -8.3997 2.00000
56 -8.2540 2.00000
57 -8.0618 2.00000
58 -7.7362 2.00000
59 -7.6391 2.00000
60 -7.5733 2.00000
61 -7.5625 2.00000
62 -7.4798 2.00000
63 -7.3894 2.00000
64 -7.3123 2.00000
65 -7.0977 2.00000
66 -6.9128 2.00000
67 -6.8354 2.00000
68 -6.7944 2.00000
69 -6.7017 2.00000
70 -6.6656 2.00000
71 -6.5321 2.00000
72 -6.4615 2.00000
73 -6.3991 2.00000
74 -6.3073 2.00000
75 -6.0906 2.00000
76 -6.0340 2.00000
77 -6.0169 2.00000
78 -5.9696 2.00000
79 -5.9058 2.00000
80 -5.8239 2.00000
81 -5.8051 2.00000
82 -5.7170 2.00000
83 -5.6109 2.00000
84 -5.5014 2.00000
85 -5.4949 2.00000
86 -5.4453 2.00000
87 -5.4101 2.00000
88 -5.4051 2.00000
89 -5.3956 2.00000
90 -5.3474 2.00000
91 -5.3016 2.00000
92 -5.2720 2.00000
93 -5.2594 2.00000
94 -5.2024 2.00000
95 -5.1246 2.00000
96 -5.0518 2.00000
97 -5.0460 2.00000
98 -5.0099 2.00000
99 -4.9755 2.00000
100 -4.9277 2.00000
101 -4.9128 2.00000
102 -4.8556 2.00000
103 -4.7793 2.00000
104 -4.7303 2.00000
105 -4.6896 2.00000
106 -4.6306 2.00000
107 -4.5917 2.00000
108 -4.5456 2.00000
109 -4.5340 2.00000
110 -4.5104 2.00000
111 -4.4747 2.00000
112 -4.3833 2.00000
113 -4.3762 2.00000
114 -4.3352 2.00000
115 -4.2821 2.00000
116 -4.2412 2.00000
117 -4.2211 2.00000
118 -4.2045 2.00000
119 -4.1453 2.00000
120 -4.0485 2.00000
121 -4.0217 2.00000
122 -3.9628 2.00000
123 -3.9339 2.00000
124 -3.9238 2.00000
125 -3.8422 2.00000
126 -3.8285 2.00000
127 -3.7929 2.00000
128 -3.7665 2.00000
129 -3.6621 2.00000
130 -3.6414 2.00000
131 -3.6149 2.00000
132 -3.4050 2.00000
133 -3.3743 2.00000
134 -3.3546 2.00000
135 -3.3168 2.00000
136 -3.2747 2.00000
137 -3.2606 2.00000
138 -3.2051 2.00000
139 -3.1175 2.00000
140 -3.0853 2.00000
141 -3.0813 2.00000
142 -3.0360 2.00000
143 -2.9281 2.00000
144 -2.9188 2.00000
145 -2.6191 2.00000
146 -2.5618 2.00000
147 -2.3712 2.00000
148 -2.3657 2.00000
149 -2.2564 2.00000
150 -2.2441 2.00000
151 -2.1917 2.00000
152 -2.1813 2.00000
153 -2.0800 2.00000
154 -2.0669 2.00000
155 -2.0086 2.00000
156 -1.9730 2.00000
157 -1.9529 2.00000
158 -1.9099 2.00000
159 -1.8935 2.00000
160 -1.8429 2.00000
161 -1.7902 2.00000
162 -1.7021 2.00000
163 -1.6826 2.00000
164 -0.9094 1.02077
165 0.3517 -0.00000
166 0.3614 -0.00000
167 0.8130 -0.00000
168 0.8183 -0.00000
169 1.4637 -0.00000
170 1.5311 -0.00000
171 1.5927 -0.00000
172 1.6014 -0.00000
173 1.6149 -0.00000
174 1.6304 -0.00000
175 1.7528 -0.00000
176 1.7615 -0.00000
177 1.9415 -0.00000
178 1.9590 -0.00000
179 2.1611 -0.00000
180 2.1966 -0.00000
181 2.2099 -0.00000
182 2.2259 -0.00000
183 2.3275 -0.00000
184 2.3359 -0.00000
185 2.3466 -0.00000
186 2.3675 -0.00000
187 2.3751 -0.00000
188 2.3890 -0.00000
189 2.5553 -0.00000
190 2.5712 -0.00000
191 2.6031 -0.00000
192 2.6308 -0.00000
193 2.7770 -0.00000
194 2.8107 -0.00000
195 3.2727 -0.00000
196 3.2906 -0.00000
197 3.3832 -0.00000
198 3.4012 -0.00000
199 3.4496 -0.00000
200 3.4639 -0.00000
201 3.5024 -0.00000
202 3.5084 -0.00000
203 3.5934 -0.00000
204 3.6535 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.8246 2.00000
2 -24.3103 2.00000
3 -24.2369 2.00000
4 -23.5582 2.00000
5 -23.2124 2.00000
6 -21.9440 2.00000
7 -21.7282 2.00000
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10 -21.2139 2.00000
11 -21.2122 2.00000
12 -21.2107 2.00000
13 -21.2082 2.00000
14 -21.0244 2.00000
15 -20.9998 2.00000
16 -20.7509 2.00000
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18 -20.6758 2.00000
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22 -20.3447 2.00000
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106 -4.5975 2.00000
107 -4.5794 2.00000
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114 -4.3141 2.00000
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118 -4.0090 2.00000
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120 -3.9582 2.00000
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125 -3.6204 2.00000
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128 -3.4774 2.00000
129 -3.4738 2.00000
130 -3.4548 2.00000
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133 -3.3789 2.00000
134 -3.2322 2.00000
135 -3.1709 2.00000
136 -3.1521 2.00000
137 -3.0107 2.00000
138 -2.9730 2.00000
139 -2.8594 2.00000
140 -2.7831 2.00000
141 -2.7309 2.00000
142 -2.7082 2.00000
143 -2.6588 2.00000
144 -2.6284 2.00000
145 -2.3018 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, 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 30037.35881-35764.60026 29601.48107 94.40227 67.72849 64.38013
Hartree 34433.39901-29396.37480 33525.26607 30.69197 63.92322 51.04214
E(xc) -1328.40870 -1329.96707 -1327.73759 0.31070 -0.12673 -0.11597
Local -68729.15748 60893.75177-67348.26316 -122.94404 -136.52170 -120.44544
n-local 890.73394 907.42495 908.17711 -0.86627 0.86451 3.44647
augment -22.59267 -20.36085 -24.07298 -0.35279 0.01086 0.76013
Kinetic 4567.68006 4546.97336 4504.99610 -2.56214 4.03802 -0.03526
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.4303778 -18.5962485 -15.5967309 -1.3203018 -0.0833275 -0.9677974
in kB -4.8983865 -14.1658261 -11.8809220 -1.0057494 -0.0634753 -0.7372267
external PRESSURE = -10.3150449 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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-.412E+02 0.110E+03 -.311E+02 0.465E+02 -.111E+03 0.358E+02 -.528E+01 0.805E+00 -.468E+01 0.159E-04 0.150E-03 -.622E-05
-.417E+02 0.111E+03 0.312E+02 0.470E+02 -.112E+03 -.359E+02 -.531E+01 0.865E+00 0.470E+01 0.293E-04 0.546E-04 -.203E-04
0.405E+02 -.849E+02 -.278E+02 -.455E+02 0.860E+02 0.321E+02 0.502E+01 -.106E+01 -.434E+01 0.237E-04 -.204E-03 -.273E-04
0.200E+02 -.103E+03 0.251E+02 -.212E+02 0.107E+03 -.313E+02 0.137E+01 -.450E+01 0.615E+01 -.896E-04 -.217E-03 0.228E-04
-.416E+02 0.111E+03 -.309E+02 0.469E+02 -.112E+03 0.356E+02 -.530E+01 0.877E+00 -.470E+01 0.246E-04 0.590E-04 0.341E-04
-.413E+02 0.110E+03 0.301E+02 0.466E+02 -.111E+03 -.348E+02 -.528E+01 0.900E+00 0.464E+01 0.989E-05 0.149E-03 -.646E-06
-.291E+02 -.121E+03 0.249E+02 0.339E+02 0.128E+03 -.254E+02 -.485E+01 -.618E+01 0.460E+00 -.492E-05 -.225E-03 -.162E-04
0.370E+02 -.825E+02 0.310E+02 -.421E+02 0.834E+02 -.354E+02 0.512E+01 -.892E+00 0.443E+01 -.565E-04 -.208E-03 -.484E-04
-.413E+02 0.110E+03 -.311E+02 0.466E+02 -.111E+03 0.358E+02 -.528E+01 0.835E+00 -.469E+01 0.986E-05 0.145E-03 -.119E-04
-.416E+02 0.111E+03 0.311E+02 0.469E+02 -.111E+03 -.359E+02 -.530E+01 0.877E+00 0.470E+01 0.186E-04 0.552E-04 -.152E-04
0.341E+02 -.850E+02 -.331E+02 -.390E+02 0.861E+02 0.376E+02 0.497E+01 -.102E+01 -.449E+01 0.387E-04 -.207E-03 -.310E-04
-.417E+02 0.111E+03 -.310E+02 0.470E+02 -.111E+03 0.358E+02 -.530E+01 0.854E+00 -.470E+01 0.340E-04 0.542E-04 0.413E-04
-.413E+02 0.110E+03 0.304E+02 0.465E+02 -.111E+03 -.351E+02 -.527E+01 0.849E+00 0.466E+01 0.151E-04 0.149E-03 -.982E-05
0.660E+00 -.597E+02 0.114E+01 -.539E+00 0.539E+02 -.150E+01 -.232E+00 0.631E+01 0.547E+00 -.194E-04 0.365E-03 0.147E-04
0.467E+02 -.574E+03 -.888E+02 -.532E+02 0.587E+03 0.897E+02 0.629E+01 -.124E+02 -.718E+00 -.181E-03 -.156E-03 -.182E-04
-.213E+03 -.809E+03 -.615E+02 0.257E+03 0.824E+03 0.534E+02 -.446E+02 -.148E+02 0.810E+01 0.118E-02 -.671E-03 0.343E-03
0.119E+03 -.830E+03 0.353E+03 -.135E+03 0.843E+03 -.393E+03 0.157E+02 -.135E+02 0.399E+02 -.629E-03 -.889E-03 -.463E-03
0.424E+02 -.802E+03 -.329E+03 -.535E+02 0.817E+03 0.373E+03 0.112E+02 -.155E+02 -.437E+02 0.446E-03 -.883E-03 0.102E-02
0.199E+03 -.746E+03 -.278E+02 -.225E+03 0.755E+03 0.370E+02 0.259E+02 -.935E+01 -.917E+01 -.140E-02 -.100E-02 -.341E-03
0.168E+02 -.830E+03 -.317E+02 -.186E+02 0.875E+03 0.356E+02 0.185E+01 -.451E+02 -.398E+01 -.874E-04 0.133E-02 0.789E-04
-.250E+03 -.761E+03 0.247E+03 0.282E+03 0.770E+03 -.259E+03 -.321E+02 -.952E+01 0.111E+02 0.839E-03 -.107E-02 -.177E-02
-----------------------------------------------------------------------------------------------
-.715E+02 0.656E+02 0.375E+02 0.568E-13 -.182E-11 -.171E-12 0.715E+02 -.656E+02 -.374E+02 0.212E-03 -.167E-01 -.118E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50842 7.79485 0.67864 0.002393 -0.005092 0.012660
6.51266 9.75666 4.81590 0.009621 -0.007324 0.002088
0.76038 7.78781 2.08753 0.002761 0.002158 -0.004709
0.76012 9.71334 3.44223 0.012921 -0.008142 0.008505
6.57884 13.73215 4.75339 0.034649 0.044521 -0.004074
0.79777 13.62235 3.31689 0.049135 0.049255 0.055075
6.49785 11.62158 0.71862 0.053621 -0.011747 0.000307
6.48017 5.82075 4.79218 0.000380 -0.006438 -0.000572
0.76250 11.61633 2.08742 0.028705 0.010120 0.041847
0.73108 5.80185 3.39979 -0.000271 -0.005697 0.000487
2.68299 16.75607 5.61066 -0.292400 0.267790 0.073707
6.51214 7.80218 6.12254 -0.000314 0.002524 0.009153
6.51002 9.73645 10.17701 0.000812 -0.017257 -0.011802
0.76261 7.83137 7.52625 0.005380 0.011365 -0.013502
0.76810 9.81858 8.81170 0.012308 0.030771 -0.016026
6.52609 13.60552 10.30271 -0.020354 0.012361 -0.002441
0.78216 13.73845 8.90812 0.012019 0.096424 0.010871
6.52048 11.75887 6.07252 0.003148 -0.029750 0.053725
6.48029 5.80234 10.21509 -0.001290 -0.007896 0.000338
0.77093 11.80711 7.48951 -0.001145 0.030537 -0.009365
0.73392 5.83088 8.83128 0.001421 -0.008445 0.005718
2.67680 7.79513 0.67988 -0.000500 0.003452 0.009110
2.68057 9.75345 4.80637 -0.013378 0.084222 0.037925
4.59316 7.79965 2.08719 -0.001293 -0.007852 -0.010841
4.60116 9.72184 3.44836 -0.013878 0.003970 0.002882
2.71360 13.73849 4.72267 0.010361 -0.394706 -0.281614
4.64899 13.68863 3.36481 0.040282 -0.024339 -0.017026
2.70576 11.62122 0.73992 -0.020773 -0.032189 0.006112
2.64636 5.81372 4.79014 0.002756 0.006648 -0.001683
4.61443 11.65848 2.14267 -0.004923 -0.018054 -0.025445
4.56386 5.81303 3.40162 0.002310 -0.010069 0.000739
2.67398 7.79724 6.11973 0.003059 0.039604 -0.000548
2.68773 9.74155 10.18450 -0.000240 -0.013691 -0.015660
4.59213 7.81403 7.51661 0.001339 -0.001841 -0.008399
4.59836 9.79087 8.80271 -0.008219 -0.007322 0.018624
2.69824 13.59928 10.32391 0.014982 -0.003201 0.004872
4.59958 13.69424 8.89702 0.005521 0.044984 -0.019140
2.69028 11.76293 6.07886 0.005021 0.077537 -0.008302
2.64976 5.80237 10.21658 0.003184 -0.008423 -0.000897
4.60733 11.76957 7.49280 -0.027055 0.017497 -0.020055
4.56444 5.82095 8.82877 -0.000790 -0.008427 0.001380
4.54827 16.75514 8.07684 -0.021362 -0.090630 0.190844
2.73372 15.09405 5.58596 -0.025998 -0.316973 0.357059
0.86393 14.92858 2.26702 -0.019150 -0.009917 -0.023527
2.56416 4.50988 5.85774 0.002382 0.015071 -0.000761
0.64594 4.49141 2.34023 0.002728 0.004277 0.001517
2.78815 14.92258 0.50453 -0.008581 -0.019116 0.023812
0.88547 15.28919 8.45056 0.022035 -0.011726 -0.068341
2.56347 4.49733 0.44515 0.002696 0.007166 -0.001987
0.64884 4.54924 7.73774 0.001126 0.005909 0.001717
6.64856 14.98832 5.81223 0.118908 -0.006686 -0.006416
4.71434 14.97379 2.29250 0.017078 -0.012091 -0.047036
6.39390 4.51904 5.86202 0.001245 0.003588 -0.003355
4.48097 4.50427 2.33993 0.000450 0.002711 -0.001396
6.60148 14.93871 0.47438 -0.012133 0.002326 0.041744
4.57689 15.09948 8.06794 -0.038491 0.034883 0.018509
6.39552 4.49738 0.44348 0.002390 0.005493 -0.002652
4.47889 4.53322 7.74220 0.002948 0.004743 0.002273
0.09703 15.04500 1.62146 -0.006608 -0.002822 -0.006113
7.15378 4.43737 6.51481 0.001333 -0.003586 -0.000637
1.40467 4.40200 1.68863 0.000500 -0.002848 -0.000602
2.01836 15.04217 1.15290 0.015125 0.021462 -0.001735
0.70302 15.83512 7.64712 0.153977 -0.038213 -0.027565
7.15406 4.40615 1.09528 0.000092 -0.003178 -0.001763
1.41166 4.45358 7.09012 0.001101 -0.002353 -0.001323
7.27258 15.74883 5.72829 -0.085028 0.021534 -0.067918
3.94368 15.06769 1.64408 -0.001106 0.024645 0.025810
3.32315 4.42428 6.51065 0.003344 0.000778 -0.000875
5.23917 4.41307 1.68786 0.000893 -0.001818 -0.000075
5.84673 15.05182 1.13937 -0.019459 0.025286 0.003070
3.32231 4.40928 1.09691 -0.000315 -0.003029 -0.000711
5.24019 4.44490 7.09166 0.001576 -0.005491 -0.000445
3.37370 19.01993 7.07134 -0.110948 0.570873 0.191514
3.38311 17.41403 7.05002 -0.154325 0.258855 0.236147
6.05426 17.20467 7.80440 -0.091678 0.065837 -0.090831
2.10310 17.20677 4.17393 -0.146326 0.258882 -0.185684
4.19717 17.21626 9.56167 0.041474 -0.059596 0.218099
1.06996 16.84154 6.26810 0.109519 -0.219041 -0.006787
3.33688 20.01017 7.15455 0.047194 -0.415452 -0.088594
4.27298 17.10812 5.10607 0.280128 -0.307589 -0.559012
-----------------------------------------------------------------------------------
total drift: 0.050234 -0.018309 0.098245
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.6866593635 eV
energy without entropy= -445.6118170502 energy(sigma->0) = -445.66171193
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.930 0.062 1.715
3 0.724 0.926 0.057 1.707
4 0.723 0.934 0.062 1.720
5 0.705 0.919 0.169 1.793
6 0.712 0.918 0.152 1.783
7 0.726 0.941 0.060 1.727
8 0.707 0.914 0.148 1.769
9 0.727 0.938 0.059 1.724
10 0.706 0.916 0.149 1.771
11 0.596 0.909 0.481 1.987
12 0.725 0.927 0.057 1.709
13 0.723 0.932 0.062 1.718
14 0.725 0.922 0.057 1.704
15 0.723 0.917 0.060 1.701
16 0.717 0.913 0.153 1.783
17 0.707 0.909 0.181 1.797
18 0.727 0.919 0.056 1.702
19 0.706 0.917 0.149 1.772
20 0.726 0.910 0.054 1.691
21 0.706 0.915 0.149 1.770
22 0.724 0.925 0.057 1.706
23 0.723 0.925 0.061 1.709
24 0.724 0.925 0.057 1.706
25 0.723 0.935 0.063 1.721
26 0.704 0.926 0.188 1.818
27 0.714 0.913 0.153 1.780
28 0.727 0.940 0.059 1.726
29 0.706 0.914 0.148 1.769
30 0.727 0.934 0.059 1.720
31 0.706 0.915 0.148 1.770
32 0.725 0.925 0.057 1.707
33 0.723 0.930 0.062 1.715
34 0.725 0.925 0.057 1.707
35 0.723 0.924 0.061 1.708
36 0.716 0.914 0.154 1.784
37 0.706 0.908 0.174 1.788
38 0.727 0.913 0.054 1.694
39 0.706 0.917 0.149 1.772
40 0.725 0.917 0.055 1.697
41 0.706 0.915 0.149 1.770
42 0.629 0.956 0.486 2.072
43 1.238 2.981 0.005 4.224
44 1.247 2.938 0.009 4.194
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.248 2.936 0.009 4.193
48 1.239 2.957 0.008 4.204
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.189
51 1.244 2.943 0.009 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 1.248 2.936 0.009 4.192
56 1.237 2.968 0.005 4.210
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.135 0.006 0.000 0.142
63 0.138 0.006 0.000 0.144
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.142 0.006 0.000 0.148
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 0.128 0.007 0.000 0.135
74 1.018 2.063 0.007 3.087
75 1.474 3.749 0.006 5.229
76 1.473 3.755 0.005 5.234
77 1.474 3.750 0.006 5.230
78 1.471 3.741 0.003 5.215
79 1.471 3.737 0.006 5.214
80 1.481 3.710 0.004 5.195
--------------------------------------------------
tot 61.80 110.39 5.06 177.25
total amount of memory used by VASP MPI-rank0 810217. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9202. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 794.778
User time (sec): 792.866
System time (sec): 1.912
Elapsed time (sec): 794.818
Maximum memory used (kb): 1599340.
Average memory used (kb): N/A
Minor page faults: 181502
Major page faults: 0
Voluntary context switches: 8690