./iterations/neb0_image07_iter58_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 21:10:33
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 3 2.38 24 2.38 19 2.38
2 0.850 0.385 0.445- 12 2.35 4 2.36 25 2.36 18 2.37
3 0.099 0.307 0.193- 4 2.36 22 2.38 1 2.38 10 2.38
4 0.100 0.384 0.318- 9 2.33 2 2.36 3 2.36 23 2.36
5 0.858 0.541 0.438- 51 1.66 6 2.36 27 2.37 18 2.37
6 0.104 0.538 0.308- 44 1.68 9 2.35 5 2.36 26 2.37
7 0.852 0.459 0.065- 13 2.34 30 2.36 16 2.36 9 2.37
8 0.845 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.101 0.459 0.194- 4 2.33 6 2.35 28 2.36 7 2.37
10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.344 0.661 0.517- 76 1.62 78 1.66 43 1.66 74 1.75 80 1.84
12 0.849 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 1 2.36 15 2.36 35 2.36
14 0.100 0.309 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.100 0.388 0.812- 13 2.36 33 2.36 14 2.36 20 2.38
16 0.850 0.538 0.949- 55 1.68 17 2.35 37 2.36 7 2.36
17 0.103 0.543 0.827- 48 1.66 36 2.34 16 2.35 20 2.40
18 0.851 0.464 0.563- 2 2.37 5 2.37 20 2.38 40 2.38
19 0.845 0.229 0.943- 57 1.69 21 2.37 41 2.37 1 2.38
20 0.100 0.467 0.693- 18 2.38 38 2.38 15 2.38 17 2.40
21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.37 14 2.39
22 0.349 0.307 0.063- 33 2.36 3 2.38 24 2.38 39 2.38
23 0.349 0.386 0.445- 4 2.36 32 2.36 25 2.36 38 2.37
24 0.599 0.308 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.599 0.384 0.318- 30 2.34 2 2.36 23 2.36 24 2.36
26 0.358 0.542 0.433- 43 1.65 27 2.36 6 2.37 38 2.39
27 0.609 0.538 0.308- 52 1.68 30 2.36 26 2.36 5 2.37
28 0.352 0.458 0.068- 36 2.34 33 2.34 9 2.36 30 2.36
29 0.345 0.230 0.442- 45 1.69 31 2.37 10 2.37 32 2.39
30 0.603 0.459 0.194- 25 2.34 27 2.36 7 2.36 28 2.36
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.564- 23 2.36 34 2.37 14 2.37 29 2.39
33 0.350 0.384 0.940- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.599 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.812- 34 2.36 33 2.36 13 2.36 40 2.37
36 0.351 0.536 0.953- 47 1.68 28 2.34 17 2.34 37 2.35
37 0.598 0.539 0.825- 56 1.65 36 2.35 16 2.36 40 2.38
38 0.349 0.465 0.563- 23 2.37 40 2.37 20 2.38 26 2.39
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.465 0.692- 35 2.37 38 2.37 18 2.38 37 2.38
41 0.595 0.230 0.815- 58 1.69 39 2.36 19 2.37 34 2.39
42 0.596 0.660 0.745- 77 1.60 75 1.60 56 1.63 74 1.72
43 0.369 0.596 0.515- 26 1.65 11 1.66
44 0.111 0.590 0.211- 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 0.365 0.589 0.047- 62 1.01 36 1.68
48 0.144 0.602 0.768- 63 0.99 17 1.66
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.085 0.179 0.714- 65 1.01 21 1.69
51 0.863 0.592 0.533- 66 0.98 5 1.66
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 0.177 0.216- 69 1.00 31 1.69
55 0.861 0.590 0.045- 70 1.01 16 1.68
56 0.598 0.595 0.745- 42 1.63 37 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.585 0.179 0.715- 72 1.01 41 1.69
59 0.011 0.593 0.150- 44 1.01
60 0.933 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.264 0.594 0.106- 47 1.01
63 0.055 0.620 0.718- 48 0.99
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.938 0.623 0.517- 51 0.98
67 0.513 0.594 0.153- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.683 0.174 0.156- 54 1.00
70 0.761 0.594 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.684 0.175 0.654- 58 1.01
73 0.433 0.755 0.660- 79 0.96
74 0.444 0.688 0.648- 42 1.72 11 1.75
75 0.791 0.679 0.715- 42 1.60
76 0.300 0.681 0.378- 11 1.62
77 0.546 0.680 0.879- 42 1.60
78 0.139 0.667 0.565- 11 1.66
79 0.431 0.793 0.664- 73 0.96
80 0.566 0.687 0.490- 11 1.84
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)
0.849187510 0.307513160 0.063050740
0.849708640 0.385222010 0.444812230
0.099252640 0.307367540 0.193009160
0.099586520 0.383547850 0.318110990
0.857607950 0.540859510 0.437703600
0.104356210 0.538226910 0.307794480
0.851709600 0.458904880 0.065212820
0.845381490 0.229662890 0.442217630
0.100607650 0.458992550 0.194325500
0.095264900 0.228913160 0.313960020
0.344462270 0.661413380 0.517143320
0.849416210 0.307907100 0.564869380
0.850255420 0.384096060 0.939002770
0.099603270 0.309024280 0.694136070
0.100245100 0.387609170 0.811827560
0.850228170 0.537721830 0.948898290
0.103474170 0.542503000 0.827087380
0.851063410 0.463915970 0.562813190
0.845406810 0.228900120 0.942634300
0.100182590 0.466906780 0.693313250
0.095640690 0.230028310 0.814856790
0.349017740 0.307471690 0.062929800
0.349177980 0.386475200 0.445197050
0.598893710 0.307667300 0.193037270
0.599464930 0.383893050 0.318418720
0.357774670 0.541511190 0.432807260
0.609250500 0.538483200 0.307645950
0.351534340 0.458243060 0.067890570
0.345301580 0.229782760 0.442036000
0.603112060 0.459205040 0.193844150
0.595359660 0.229168960 0.313996140
0.348930480 0.308473640 0.564043330
0.349642360 0.384097420 0.939656880
0.598819110 0.308247450 0.693578100
0.599478450 0.386244610 0.812381790
0.350610680 0.536244390 0.952890090
0.597874480 0.539485820 0.824639330
0.349483640 0.465312740 0.562817390
0.345524880 0.228874710 0.942779030
0.599838470 0.464504040 0.691947570
0.595343810 0.229572180 0.814660470
0.596450270 0.659698410 0.744707580
0.368692790 0.596174430 0.515285400
0.110999090 0.589819120 0.210593440
0.334603220 0.178338450 0.540783600
0.084265770 0.177166500 0.216066880
0.364887910 0.588684030 0.047454290
0.144118960 0.601715910 0.767539610
0.334336170 0.177274170 0.041015280
0.084543200 0.179232780 0.714303210
0.862718500 0.591824070 0.533430120
0.615041030 0.590837690 0.212346570
0.834324140 0.178245450 0.541011570
0.584539910 0.177487780 0.215913870
0.860639250 0.589930230 0.044644350
0.597517050 0.595256530 0.745359270
0.834442100 0.177285410 0.040856440
0.584538780 0.178625160 0.714590150
0.011159660 0.593122210 0.150206650
0.933432030 0.175112930 0.601305380
0.183129380 0.173716390 0.155791290
0.263694060 0.594023310 0.105565510
0.055221480 0.620291560 0.718120200
0.933355420 0.173822970 0.101079330
0.183926050 0.175647070 0.654359500
0.938009470 0.622518210 0.516765110
0.513484010 0.594117170 0.153060170
0.433705570 0.174816550 0.600920870
0.683449020 0.174045670 0.155669900
0.761120240 0.594373110 0.104946880
0.433261050 0.173890830 0.101256150
0.683768390 0.175278740 0.654420730
0.432762120 0.754923870 0.660311990
0.444465040 0.687902180 0.648017570
0.791371280 0.678997610 0.715323770
0.300461170 0.680667290 0.378490050
0.546253630 0.680423070 0.879375230
0.139386730 0.667163740 0.565376630
0.430564020 0.792957900 0.663848810
0.566329980 0.686830930 0.490161600
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)
0.84918751 0.30751316 0.06305074
0.84970864 0.38522201 0.44481223
0.09925264 0.30736754 0.19300916
0.09958652 0.38354785 0.31811099
0.85760795 0.54085951 0.43770360
0.10435621 0.53822691 0.30779448
0.85170960 0.45890488 0.06521282
0.84538149 0.22966289 0.44221763
0.10060765 0.45899255 0.19432550
0.09526490 0.22891316 0.31396002
0.34446227 0.66141338 0.51714332
0.84941621 0.30790710 0.56486938
0.85025542 0.38409606 0.93900277
0.09960327 0.30902428 0.69413607
0.10024510 0.38760917 0.81182756
0.85022817 0.53772183 0.94889829
0.10347417 0.54250300 0.82708738
0.85106341 0.46391597 0.56281319
0.84540681 0.22890012 0.94263430
0.10018259 0.46690678 0.69331325
0.09564069 0.23002831 0.81485679
0.34901774 0.30747169 0.06292980
0.34917798 0.38647520 0.44519705
0.59889371 0.30766730 0.19303727
0.59946493 0.38389305 0.31841872
0.35777467 0.54151119 0.43280726
0.60925050 0.53848320 0.30764595
0.35153434 0.45824306 0.06789057
0.34530158 0.22978276 0.44203600
0.60311206 0.45920504 0.19384415
0.59535966 0.22916896 0.31399614
0.34893048 0.30847364 0.56404333
0.34964236 0.38409742 0.93965688
0.59881911 0.30824745 0.69357810
0.59947845 0.38624461 0.81238179
0.35061068 0.53624439 0.95289009
0.59787448 0.53948582 0.82463933
0.34948364 0.46531274 0.56281739
0.34552488 0.22887471 0.94277903
0.59983847 0.46450404 0.69194757
0.59534381 0.22957218 0.81466047
0.59645027 0.65969841 0.74470758
0.36869279 0.59617443 0.51528540
0.11099909 0.58981912 0.21059344
0.33460322 0.17833845 0.54078360
0.08426577 0.17716650 0.21606688
0.36488791 0.58868403 0.04745429
0.14411896 0.60171591 0.76753961
0.33433617 0.17727417 0.04101528
0.08454320 0.17923278 0.71430321
0.86271850 0.59182407 0.53343012
0.61504103 0.59083769 0.21234657
0.83432414 0.17824545 0.54101157
0.58453991 0.17748778 0.21591387
0.86063925 0.58993023 0.04464435
0.59751705 0.59525653 0.74535927
0.83444210 0.17728541 0.04085644
0.58453878 0.17862516 0.71459015
0.01115966 0.59312221 0.15020665
0.93343203 0.17511293 0.60130538
0.18312938 0.17371639 0.15579129
0.26369406 0.59402331 0.10556551
0.05522148 0.62029156 0.71812020
0.93335542 0.17382297 0.10107933
0.18392605 0.17564707 0.65435950
0.93800947 0.62251821 0.51676511
0.51348401 0.59411717 0.15306017
0.43370557 0.17481655 0.60092087
0.68344902 0.17404567 0.15566990
0.76112024 0.59437311 0.10494688
0.43326105 0.17389083 0.10125615
0.68376839 0.17527874 0.65442073
0.43276212 0.75492387 0.66031199
0.44446504 0.68790218 0.64801757
0.79137128 0.67899761 0.71532377
0.30046117 0.68066729 0.37849005
0.54625363 0.68042307 0.87937523
0.13938673 0.66716374 0.56537663
0.43056402 0.79295790 0.66384881
0.56632998 0.68683093 0.49016160
position of ions in cartesian coordinates (Angst):
6.50740881 7.78813979 0.68329726
6.51140228 9.75620967 4.82054579
0.76058291 7.78445179 2.09169045
0.76314146 9.71380956 3.44745151
6.57193548 13.69791612 4.74350772
0.79969207 13.63124237 3.33564881
6.52673584 11.62231677 0.70672829
6.47824290 5.81648828 4.79242743
0.77096648 11.62453712 2.10595597
0.73002446 5.79750047 3.40246637
2.63964882 16.75108754 5.60441662
6.50916136 7.79811680 6.12163634
6.51559231 9.72769363 10.17621716
0.76326982 7.82641072 7.52253307
0.76818823 9.81666736 8.79798634
6.51538349 13.61845061 10.28345748
0.79293291 13.73953948 8.96336098
6.52178402 11.74922864 6.09935287
6.47843693 5.79717022 10.21557299
0.76770921 11.82497449 7.51361595
0.73290417 5.82574298 8.83081490
2.67455784 7.78708952 0.68198660
2.67578578 9.78794821 4.82471618
4.58938239 7.79204357 2.09199508
4.59375971 9.72255216 3.45078646
2.74166307 13.71442070 4.69044481
4.66874751 13.63773322 3.33403915
2.69384280 11.60555539 0.73574776
2.64608054 5.81952414 4.79045906
4.62170803 11.62991868 2.10073945
4.56230061 5.80397891 3.40285781
2.67388916 7.81246510 6.11268422
2.67934437 9.72772808 10.18330592
4.58881072 7.80673657 7.51648620
4.59386331 9.78210824 8.80399268
2.68676470 13.58103267 10.32671766
4.58157193 13.66312577 8.93683083
2.67812808 11.78460352 6.09939839
2.64779171 5.79652668 10.21714147
4.59662218 11.76412222 7.49881572
4.56217915 5.81419095 8.82868733
4.57065806 16.70765387 8.07058967
2.82532972 15.09883285 5.58428185
0.85059713 14.93787700 2.28225586
2.56409794 4.51663525 5.86061248
0.64573702 4.48695421 2.34157296
2.79617254 14.90912948 0.51427448
1.10439800 15.23917748 8.31802631
2.56205150 4.48968108 0.44449325
0.64786300 4.53928523 7.74108961
6.61109814 14.98865476 5.78092090
4.71312092 14.96367350 2.30125499
6.39350932 4.51427992 5.86308305
4.47938778 4.49509101 2.33991475
6.59516464 14.94069099 0.48382243
4.57883291 15.07558593 8.07765220
6.39441326 4.48996575 0.44277186
4.47937913 4.52389653 7.74419925
0.08551759 15.02153171 1.62782852
7.15298299 4.43494509 6.51650274
1.40333875 4.39957604 1.68835072
2.02071395 15.04435315 1.14404088
0.42316772 15.70962811 7.78245532
7.15239592 4.40227530 1.09542298
1.40944371 4.44847282 7.09146403
7.18806037 15.76602069 5.60031786
3.93487932 15.04673027 1.65875286
3.32352915 4.42743891 6.51233571
5.23733819 4.40791545 1.68703518
5.83254051 15.05321226 1.13733662
3.32012275 4.40399394 1.09733922
5.23978555 4.43914442 7.09212760
3.31629940 19.11935292 7.15597272
3.40598005 17.42194819 7.02273489
6.06435726 17.19642927 7.75214968
2.30246399 17.23871592 4.10179508
4.18599619 17.23253076 9.53001801
1.06813445 16.89672231 6.12713354
3.29945514 20.08261037 7.19430215
4.33984327 17.39481750 5.31200870
--------------------------------------------------------------------------------------------------------
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 810219. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9204. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2357
Maximum index for augmentation-charges 4215 (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) : 0.2100513E+04 (-0.1160143E+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 = 23563.59057986
-Hartree energ DENC = -37742.41830000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.98484528
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01740704
eigenvalues EBANDS = -530.74853480
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2100.51335027 eV
energy without entropy = 2100.49594323 energy(sigma->0) = 2100.50754793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2238491E+04 (-0.2145780E+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 = 23563.59057986
-Hartree energ DENC = -37742.41830000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.98484528
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00398846
eigenvalues EBANDS = -2769.22592721
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.97746072 eV
energy without entropy = -137.98144918 energy(sigma->0) = -137.97879020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.3265071E+03 (-0.3218313E+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 = 23563.59057986
-Hartree energ DENC = -37742.41830000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.98484528
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02823898
eigenvalues EBANDS = -3095.70076885
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -464.48452980 eV
energy without entropy = -464.45629082 energy(sigma->0) = -464.47511680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1297631E+02 (-0.1292578E+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 = 23563.59057986
-Hartree energ DENC = -37742.41830000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.98484528
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02770933
eigenvalues EBANDS = -3108.67760840
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.46083970 eV
energy without entropy = -477.43313037 energy(sigma->0) = -477.45160326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.4965183E+00 (-0.4962616E+00)
number of electron 326.0000106 magnetization
augmentation part 12.2157956 magnetization
Broyden mixing:
rms(total) = 0.42736E+01 rms(broyden)= 0.42702E+01
rms(prec ) = 0.44694E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23563.59057986
-Hartree energ DENC = -37742.41830000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.98484528
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02775558
eigenvalues EBANDS = -3109.17408046
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.95735801 eV
energy without entropy = -477.92960243 energy(sigma->0) = -477.94810615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.2938694E+02 (-0.1469578E+02)
number of electron 326.0000091 magnetization
augmentation part 9.3729529 magnetization
Broyden mixing:
rms(total) = 0.27063E+01 rms(broyden)= 0.27040E+01
rms(prec ) = 0.27613E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8987
0.8987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23563.59057986
-Hartree energ DENC = -38151.05953374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.40773950
PAW double counting = 19868.30951359 -19199.38758463
entropy T*S EENTRO = 0.03829734
eigenvalues EBANDS = -2691.35130000
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.57041387 eV
energy without entropy = -448.60871121 energy(sigma->0) = -448.58317965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.2645390E+01 (-0.2572768E+01)
number of electron 326.0000095 magnetization
augmentation part 8.8786153 magnetization
Broyden mixing:
rms(total) = 0.12416E+01 rms(broyden)= 0.12413E+01
rms(prec ) = 0.12681E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0798
1.0798 1.0798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23563.59057986
-Hartree energ DENC = -38194.74493745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.24440461
PAW double counting = 26746.08545531 -26077.06252210
entropy T*S EENTRO = -0.04551524
eigenvalues EBANDS = -2648.87436308
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.92502387 eV
energy without entropy = -445.87950863 energy(sigma->0) = -445.90985213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.4103169E+00 (-0.4654263E+00)
number of electron 326.0000098 magnetization
augmentation part 9.1755927 magnetization
Broyden mixing:
rms(total) = 0.55954E+00 rms(broyden)= 0.55943E+00
rms(prec ) = 0.57663E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2605
1.9450 0.9183 0.9183
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23563.59057986
-Hartree energ DENC = -38198.70993069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.97553815
PAW double counting = 30721.81802669 -30052.05708914
entropy T*S EENTRO = -0.02502411
eigenvalues EBANDS = -2646.98868198
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.51470701 eV
energy without entropy = -445.48968290 energy(sigma->0) = -445.50636564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.8527502E-01 (-0.2337190E+00)
number of electron 326.0000106 magnetization
augmentation part 9.4255473 magnetization
Broyden mixing:
rms(total) = 0.59237E+00 rms(broyden)= 0.58974E+00
rms(prec ) = 0.67545E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1165
2.1951 0.9315 0.9315 0.4080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23563.59057986
-Hartree energ DENC = -38240.94670273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.57670593
PAW double counting = 33644.61041552 -32975.10178332
entropy T*S EENTRO = -0.04357764
eigenvalues EBANDS = -2608.16749387
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.59998203 eV
energy without entropy = -445.55640439 energy(sigma->0) = -445.58545615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2464
total energy-change (2. order) :-0.1873329E+00 (-0.7364509E+00)
number of electron 326.0000088 magnetization
augmentation part 9.0543867 magnetization
Broyden mixing:
rms(total) = 0.48168E+00 rms(broyden)= 0.47527E+00
rms(prec ) = 0.53334E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0595
2.3459 0.9549 0.9549 0.8137 0.2282
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23563.59057986
-Hartree energ DENC = -38254.14216736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.95933914
PAW double counting = 34496.97935845 -33827.63918621
entropy T*S EENTRO = 0.01510686
eigenvalues EBANDS = -2596.43221991
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.78731496 eV
energy without entropy = -445.80242182 energy(sigma->0) = -445.79235058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.2813255E+00 (-0.2288741E-01)
number of electron 326.0000091 magnetization
augmentation part 9.0663298 magnetization
Broyden mixing:
rms(total) = 0.33298E+00 rms(broyden)= 0.33291E+00
rms(prec ) = 0.37595E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0654
2.3913 1.2110 0.8413 0.8413 0.8247 0.2831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23563.59057986
-Hartree energ DENC = -38259.40849923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.36622471
PAW double counting = 34811.00178895 -34141.55017991
entropy T*S EENTRO = -0.01774117
eigenvalues EBANDS = -2591.37003689
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.50598948 eV
energy without entropy = -445.48824831 energy(sigma->0) = -445.50007576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) : 0.1007689E+00 (-0.7102951E-01)
number of electron 326.0000096 magnetization
augmentation part 9.1589944 magnetization
Broyden mixing:
rms(total) = 0.65468E-01 rms(broyden)= 0.62354E-01
rms(prec ) = 0.68312E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0853
2.4544 1.6248 0.8533 0.8533 0.8895 0.6416 0.2801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23563.59057986
-Hartree energ DENC = -38261.38651035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.48853148
PAW double counting = 34741.95484378 -34072.37601850
entropy T*S EENTRO = -0.03263447
eigenvalues EBANDS = -2589.52588661
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.40522060 eV
energy without entropy = -445.37258613 energy(sigma->0) = -445.39434245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.1561760E-01 (-0.4811643E-02)
number of electron 326.0000097 magnetization
augmentation part 9.1753119 magnetization
Broyden mixing:
rms(total) = 0.38870E-01 rms(broyden)= 0.38462E-01
rms(prec ) = 0.42309E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1519
2.5266 2.2054 0.8502 0.8502 0.9217 0.9217 0.6592 0.2802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23563.59057986
-Hartree energ DENC = -38262.61340062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.57967465
PAW double counting = 34694.06062076 -34024.43733536
entropy T*S EENTRO = -0.03708062
eigenvalues EBANDS = -2588.44577108
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.42083821 eV
energy without entropy = -445.38375759 energy(sigma->0) = -445.40847800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.7854965E-02 (-0.9526539E-03)
number of electron 326.0000098 magnetization
augmentation part 9.2040371 magnetization
Broyden mixing:
rms(total) = 0.81350E-01 rms(broyden)= 0.80783E-01
rms(prec ) = 0.92674E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1319
2.5826 2.2860 0.9316 0.9316 0.9352 0.9352 0.2809 0.7379 0.5662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23563.59057986
-Hartree energ DENC = -38263.33040523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.63306516
PAW double counting = 34631.79948612 -33962.15073158
entropy T*S EENTRO = -0.05282760
eigenvalues EBANDS = -2587.79973412
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.42869317 eV
energy without entropy = -445.37586558 energy(sigma->0) = -445.41108397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2376
total energy-change (2. order) : 0.1187933E-02 (-0.7597197E-03)
number of electron 326.0000096 magnetization
augmentation part 9.1684905 magnetization
Broyden mixing:
rms(total) = 0.41314E-01 rms(broyden)= 0.40429E-01
rms(prec ) = 0.46589E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1304
2.7778 2.2625 1.0695 1.0695 0.9550 0.9550 0.6881 0.6881 0.2810 0.5579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23563.59057986
-Hartree energ DENC = -38263.83481188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.68368111
PAW double counting = 34614.33039971 -33944.68191749
entropy T*S EENTRO = -0.03146118
eigenvalues EBANDS = -2587.36584957
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.42750524 eV
energy without entropy = -445.39604405 energy(sigma->0) = -445.41701818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.9867700E-03 (-0.3276177E-03)
number of electron 326.0000096 magnetization
augmentation part 9.1735864 magnetization
Broyden mixing:
rms(total) = 0.25943E-01 rms(broyden)= 0.25939E-01
rms(prec ) = 0.29551E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1421
2.8824 2.4344 1.1587 0.8555 0.8555 0.9569 0.9569 0.8310 0.8310 0.2810
0.5204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23563.59057986
-Hartree energ DENC = -38264.14917589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.71182505
PAW double counting = 34605.70948558 -33936.06356498
entropy T*S EENTRO = -0.03524222
eigenvalues EBANDS = -2587.07427362
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.42849201 eV
energy without entropy = -445.39324979 energy(sigma->0) = -445.41674460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.1260344E-02 (-0.1310513E-03)
number of electron 326.0000097 magnetization
augmentation part 9.1829085 magnetization
Broyden mixing:
rms(total) = 0.59863E-02 rms(broyden)= 0.56154E-02
rms(prec ) = 0.79769E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1550
2.9357 2.4977 1.5328 1.0330 1.0330 0.9079 0.9079 0.7352 0.7352 0.2810
0.7244 0.5359
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23563.59057986
-Hartree energ DENC = -38264.08929196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.71210773
PAW double counting = 34578.64211525 -33908.99091846
entropy T*S EENTRO = -0.04019595
eigenvalues EBANDS = -2587.13602303
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.42975235 eV
energy without entropy = -445.38955640 energy(sigma->0) = -445.41635370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.1785896E-02 (-0.6743586E-04)
number of electron 326.0000097 magnetization
augmentation part 9.1851615 magnetization
Broyden mixing:
rms(total) = 0.81965E-02 rms(broyden)= 0.81426E-02
rms(prec ) = 0.10095E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1879
3.0957 2.6041 1.9414 0.7845 0.7845 0.9940 0.9940 0.8926 0.8926 0.8222
0.8222 0.2810 0.5334
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23563.59057986
-Hartree energ DENC = -38264.04193918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.71550551
PAW double counting = 34572.10764590 -33902.45765313
entropy T*S EENTRO = -0.04126363
eigenvalues EBANDS = -2587.18628779
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.43153825 eV
energy without entropy = -445.39027462 energy(sigma->0) = -445.41778371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.2085572E-02 (-0.3163554E-04)
number of electron 326.0000097 magnetization
augmentation part 9.1866524 magnetization
Broyden mixing:
rms(total) = 0.12910E-01 rms(broyden)= 0.12895E-01
rms(prec ) = 0.15040E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2497
3.3803 2.6023 2.4041 0.9972 0.9972 1.0458 1.0458 0.9336 0.9336 0.7736
0.7736 0.2810 0.7910 0.5361
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23563.59057986
-Hartree energ DENC = -38263.93106683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.71892058
PAW double counting = 34569.40201646 -33899.75620566
entropy T*S EENTRO = -0.04224948
eigenvalues EBANDS = -2587.29749295
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.43362382 eV
energy without entropy = -445.39137434 energy(sigma->0) = -445.41954066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) :-0.1258332E-02 (-0.3234388E-04)
number of electron 326.0000097 magnetization
augmentation part 9.1833563 magnetization
Broyden mixing:
rms(total) = 0.23962E-02 rms(broyden)= 0.21981E-02
rms(prec ) = 0.28082E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2968
4.3129 2.6141 2.3463 1.1461 1.1461 1.0240 1.0240 0.2810 0.7738 0.7738
0.8889 0.8889 0.8482 0.8482 0.5359
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23563.59057986
-Hartree energ DENC = -38263.76509925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.72091726
PAW double counting = 34575.57633537 -33905.93214502
entropy T*S EENTRO = -0.03978685
eigenvalues EBANDS = -2587.46755774
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.43488215 eV
energy without entropy = -445.39509530 energy(sigma->0) = -445.42161987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.8293909E-03 (-0.1535823E-04)
number of electron 326.0000097 magnetization
augmentation part 9.1841115 magnetization
Broyden mixing:
rms(total) = 0.37113E-02 rms(broyden)= 0.37108E-02
rms(prec ) = 0.42449E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3144
4.4341 2.5729 2.4764 1.2967 1.2967 1.0700 1.0700 1.1012 0.2810 0.9097
0.9097 0.7812 0.7812 0.7570 0.7570 0.5358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23563.59057986
-Hartree energ DENC = -38263.67329950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.72506885
PAW double counting = 34576.20073767 -33906.55664918
entropy T*S EENTRO = -0.04025269
eigenvalues EBANDS = -2587.56377076
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.43571154 eV
energy without entropy = -445.39545885 energy(sigma->0) = -445.42229398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) :-0.3128927E-03 (-0.5028852E-05)
number of electron 326.0000097 magnetization
augmentation part 9.1830523 magnetization
Broyden mixing:
rms(total) = 0.15291E-02 rms(broyden)= 0.15099E-02
rms(prec ) = 0.16970E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3563
5.3007 2.6453 2.3877 1.4196 1.3387 1.3387 0.9735 0.9735 0.2810 0.9353
0.9353 0.7678 0.7678 0.8424 0.8074 0.8074 0.5360
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23563.59057986
-Hartree energ DENC = -38263.56368660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.72553906
PAW double counting = 34580.52527154 -33910.88059839
entropy T*S EENTRO = -0.03969957
eigenvalues EBANDS = -2587.67530456
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.43602444 eV
energy without entropy = -445.39632487 energy(sigma->0) = -445.42279125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1232
total energy-change (2. order) :-0.2357776E-03 (-0.1925249E-05)
number of electron 326.0000097 magnetization
augmentation part 9.1833452 magnetization
Broyden mixing:
rms(total) = 0.22663E-02 rms(broyden)= 0.22652E-02
rms(prec ) = 0.25591E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4536
6.2989 3.0147 2.4831 2.1264 1.2575 1.2575 1.0657 1.0657 0.2810 0.9195
0.9195 0.7838 0.7838 0.9305 0.9305 0.5360 0.7552 0.7552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23563.59057986
-Hartree energ DENC = -38263.43033051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.72346196
PAW double counting = 34581.45241692 -33911.80666785
entropy T*S EENTRO = -0.03997084
eigenvalues EBANDS = -2587.80762396
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.43626021 eV
energy without entropy = -445.39628937 energy(sigma->0) = -445.42293660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1464
total energy-change (2. order) :-0.1562009E-03 (-0.2721044E-05)
number of electron 326.0000097 magnetization
augmentation part 9.1823316 magnetization
Broyden mixing:
rms(total) = 0.13005E-02 rms(broyden)= 0.12680E-02
rms(prec ) = 0.14520E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4498
6.7475 2.9904 2.5071 1.7805 1.4984 1.4984 1.0720 1.0720 0.2810 0.9088
0.9088 0.7737 0.7737 0.8622 0.8622 0.9364 0.7684 0.7684 0.5360
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23563.59057986
-Hartree energ DENC = -38263.28019261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.72079638
PAW double counting = 34582.95175640 -33913.30576267
entropy T*S EENTRO = -0.03931004
eigenvalues EBANDS = -2587.95615794
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.43641641 eV
energy without entropy = -445.39710638 energy(sigma->0) = -445.42331307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) :-0.2645892E-04 (-0.1007310E-05)
number of electron 326.0000097 magnetization
augmentation part 9.1824933 magnetization
Broyden mixing:
rms(total) = 0.10082E-02 rms(broyden)= 0.10079E-02
rms(prec ) = 0.11212E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4733
7.0019 3.0938 2.4621 2.3037 1.4149 1.4149 1.0852 1.0852 1.0273 1.0273
0.2810 0.9025 0.9025 0.7811 0.7811 0.5360 0.9485 0.8757 0.7706 0.7706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23563.59057986
-Hartree energ DENC = -38263.24766265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.72033579
PAW double counting = 34582.28853526 -33912.64279554
entropy T*S EENTRO = -0.03939553
eigenvalues EBANDS = -2587.98791428
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.43644287 eV
energy without entropy = -445.39704735 energy(sigma->0) = -445.42331103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.3076072E-04 (-0.3451800E-06)
number of electron 326.0000097 magnetization
augmentation part 9.1826493 magnetization
Broyden mixing:
rms(total) = 0.60864E-03 rms(broyden)= 0.60802E-03
rms(prec ) = 0.69017E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4887
7.5012 3.0690 2.5316 2.1673 1.5151 1.5151 1.1107 1.1107 1.2911 0.2810
0.9509 0.9509 0.9236 0.9236 0.7796 0.7796 0.5361 0.8954 0.8954 0.7675
0.7675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23563.59057986
-Hartree energ DENC = -38263.20320052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.71991898
PAW double counting = 34581.78398323 -33912.13788566
entropy T*S EENTRO = -0.03945347
eigenvalues EBANDS = -2588.03229027
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.43647363 eV
energy without entropy = -445.39702017 energy(sigma->0) = -445.42332248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1541352E-04 (-0.3050071E-06)
number of electron 326.0000097 magnetization
augmentation part 9.1827154 magnetization
Broyden mixing:
rms(total) = 0.32146E-03 rms(broyden)= 0.31880E-03
rms(prec ) = 0.35782E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4812
7.6574 3.0075 2.6530 2.0207 1.6604 1.6604 1.5277 1.0345 1.0345 1.0069
1.0069 0.2810 0.9065 0.9065 0.7795 0.7795 0.5360 0.8471 0.8471 0.8797
0.7766 0.7766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23563.59057986
-Hartree energ DENC = -38263.18280386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.72020365
PAW double counting = 34581.54341404 -33911.89738246
entropy T*S EENTRO = -0.03952260
eigenvalues EBANDS = -2588.05285189
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.43648905 eV
energy without entropy = -445.39696645 energy(sigma->0) = -445.42331485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.1412591E-04 (-0.9138738E-07)
number of electron 326.0000097 magnetization
augmentation part 9.1827922 magnetization
Broyden mixing:
rms(total) = 0.19320E-03 rms(broyden)= 0.19103E-03
rms(prec ) = 0.21056E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5155
7.7993 2.9503 2.9503 2.5728 2.0087 1.1675 1.1675 1.4010 1.4010 1.0733
1.0733 0.2810 0.9383 0.9383 0.7791 0.7791 0.9048 0.9048 0.5360 0.8514
0.8514 0.7636 0.7636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23563.59057986
-Hartree energ DENC = -38263.15002015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.71970908
PAW double counting = 34581.15266702 -33911.50659598
entropy T*S EENTRO = -0.03957253
eigenvalues EBANDS = -2588.08514468
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.43650317 eV
energy without entropy = -445.39693064 energy(sigma->0) = -445.42331233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1134156E-04 (-0.1535861E-06)
number of electron 326.0000097 magnetization
augmentation part 9.1828610 magnetization
Broyden mixing:
rms(total) = 0.17645E-03 rms(broyden)= 0.17613E-03
rms(prec ) = 0.19382E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4748
7.7814 2.9845 2.7342 2.7342 1.9856 1.1399 1.1399 1.4154 1.4154 1.1299
1.1299 0.2810 0.9405 0.9405 0.7787 0.7787 0.8919 0.8919 0.5360 0.7876
0.7876 0.8094 0.6908 0.6908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23563.59057986
-Hartree energ DENC = -38263.11394629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.71910104
PAW double counting = 34580.78208351 -33911.13591529
entropy T*S EENTRO = -0.03958232
eigenvalues EBANDS = -2588.12070923
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.43651451 eV
energy without entropy = -445.39693219 energy(sigma->0) = -445.42332041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.2394256E-05 (-0.4590247E-07)
number of electron 326.0000097 magnetization
augmentation part 9.1828610 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23563.59057986
-Hartree energ DENC = -38263.10889167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.71924995
PAW double counting = 34580.88170336 -33911.23551619
entropy T*S EENTRO = -0.03959289
eigenvalues EBANDS = -2588.12592354
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.43651691 eV
energy without entropy = -445.39692402 energy(sigma->0) = -445.42331928
--------------------------------------------------------------------------------------------------------
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 -89.7598 2 -89.7786 3 -89.7563 4 -89.7512 5 -89.9120
6 -89.9032 7 -89.6099 8 -90.0987 9 -89.6118 10 -90.0910
11 -90.3802 12 -89.7207 13 -89.7565 14 -89.7363 15 -89.8146
16 -89.8469 17 -89.8146 18 -89.7377 19 -90.0911 20 -89.7554
21 -90.1020 22 -89.7510 23 -89.8053 24 -89.7612 25 -89.7564
26 -89.9549 27 -89.8880 28 -89.5792 29 -90.1054 30 -89.6031
31 -90.0916 32 -89.7357 33 -89.7587 34 -89.7310 35 -89.8077
36 -89.7861 37 -89.9889 38 -89.7560 39 -90.0853 40 -89.7709
41 -90.0990 42 -90.5731 43 -76.2672 44 -76.6443 45 -76.8858
46 -76.8825 47 -76.6025 48 -76.3307 49 -76.8809 50 -76.8863
51 -76.4500 52 -76.6392 53 -76.8747 54 -76.8819 55 -76.6462
56 -76.6050 57 -76.8860 58 -76.8777 59 -39.8403 60 -40.1906
61 -40.2179 62 -39.8256 63 -40.0306 64 -40.2214 65 -40.1942
66 -40.1791 67 -39.7838 68 -40.2013 69 -40.2173 70 -39.8194
71 -40.2174 72 -40.1866 73 -38.2202 74 -69.1541 75 -80.7858
76 -79.8852 77 -80.6208 78 -80.1705 79 -78.1956 80 -80.2132
E-fermi : -0.7871 XC(G=0): -5.5326 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1175 2.00000
2 -24.6180 2.00000
3 -24.5829 2.00000
4 -23.9651 2.00000
5 -23.5603 2.00000
6 -22.5295 2.00000
7 -21.6198 2.00000
8 -21.5763 2.00000
9 -21.4556 2.00000
10 -21.0905 2.00000
11 -21.0881 2.00000
12 -21.0874 2.00000
13 -21.0832 2.00000
14 -20.8714 2.00000
15 -20.8567 2.00000
16 -20.7203 2.00000
17 -20.6509 2.00000
18 -20.6316 2.00000
19 -20.5906 2.00000
20 -20.5256 2.00000
21 -20.3072 2.00000
22 -20.2358 2.00000
23 -15.5619 2.00000
24 -12.2609 2.00000
25 -11.5804 2.00000
26 -11.2617 2.00000
27 -11.1873 2.00000
28 -10.8480 2.00000
29 -10.8082 2.00000
30 -10.6343 2.00000
31 -10.5114 2.00000
32 -10.3155 2.00000
33 -10.2978 2.00000
34 -10.1925 2.00000
35 -10.1917 2.00000
36 -10.0800 2.00000
37 -10.0498 2.00000
38 -9.9605 2.00000
39 -9.9484 2.00000
40 -9.9229 2.00000
41 -9.6180 2.00000
42 -9.5457 2.00000
43 -9.5239 2.00000
44 -9.5025 2.00000
45 -9.3835 2.00000
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47 -9.1342 2.00000
48 -9.0657 2.00000
49 -8.9680 2.00000
50 -8.7499 2.00000
51 -8.7227 2.00000
52 -8.6102 2.00000
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55 -8.2638 2.00000
56 -8.0145 2.00000
57 -7.8776 2.00000
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60 -7.6819 2.00000
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62 -7.5412 2.00000
63 -7.4889 2.00000
64 -7.3315 2.00000
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66 -7.0119 2.00000
67 -6.9293 2.00000
68 -6.8991 2.00000
69 -6.8561 2.00000
70 -6.8157 2.00000
71 -6.7718 2.00000
72 -6.7321 2.00000
73 -6.6702 2.00000
74 -6.6254 2.00000
75 -6.5224 2.00000
76 -6.4441 2.00000
77 -6.3382 2.00000
78 -6.2515 2.00000
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80 -6.1304 2.00000
81 -5.8966 2.00000
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84 -5.6668 2.00000
85 -5.6600 2.00000
86 -5.6213 2.00000
87 -5.6128 2.00000
88 -5.5147 2.00000
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91 -5.3841 2.00000
92 -5.2135 2.00000
93 -5.0951 2.00000
94 -5.0500 2.00000
95 -4.9680 2.00000
96 -4.9470 2.00000
97 -4.9220 2.00000
98 -4.9067 2.00000
99 -4.9041 2.00000
100 -4.8709 2.00000
101 -4.7267 2.00000
102 -4.6810 2.00000
103 -4.6438 2.00000
104 -4.6164 2.00000
105 -4.5934 2.00000
106 -4.5416 2.00000
107 -4.5362 2.00000
108 -4.5234 2.00000
109 -4.4821 2.00000
110 -4.4451 2.00000
111 -4.3728 2.00000
112 -4.3425 2.00000
113 -4.3304 2.00000
114 -4.2687 2.00000
115 -4.2454 2.00000
116 -4.1439 2.00000
117 -4.1115 2.00000
118 -4.0388 2.00000
119 -4.0194 2.00000
120 -4.0034 2.00000
121 -3.9940 2.00000
122 -3.9771 2.00000
123 -3.9196 2.00000
124 -3.7936 2.00000
125 -3.6630 2.00000
126 -3.6193 2.00000
127 -3.6067 2.00000
128 -3.5942 2.00000
129 -3.5097 2.00000
130 -3.4931 2.00000
131 -3.4394 2.00000
132 -3.3995 2.00000
133 -3.3802 2.00000
134 -3.3277 2.00000
135 -3.2981 2.00000
136 -3.0899 2.00000
137 -3.0552 2.00000
138 -2.5566 2.00000
139 -2.5339 2.00000
140 -2.5062 2.00000
141 -2.3765 2.00000
142 -2.3667 2.00000
143 -2.3638 2.00000
144 -2.3074 2.00000
145 -2.2434 2.00000
146 -2.2352 2.00000
147 -2.2228 2.00000
148 -2.1946 2.00000
149 -2.1484 2.00000
150 -2.1419 2.00000
151 -2.1254 2.00000
152 -2.0723 2.00000
153 -1.9785 2.00000
154 -1.9551 2.00000
155 -1.8682 2.00000
156 -1.8535 2.00000
157 -1.7084 2.00000
158 -1.6534 2.00000
159 -1.5452 2.00000
160 -1.3531 2.00047
161 -1.0959 2.05131
162 -0.8724 1.65388
163 -0.7407 0.61914
164 -0.5544 -0.06966
165 0.4072 -0.00000
166 0.7260 -0.00000
167 0.7296 -0.00000
168 0.7952 -0.00000
169 0.8035 -0.00000
170 0.8102 -0.00000
171 0.9830 -0.00000
172 1.0065 -0.00000
173 1.0470 -0.00000
174 1.0847 -0.00000
175 1.1382 -0.00000
176 1.2942 -0.00000
177 1.3157 -0.00000
178 1.4628 -0.00000
179 1.6580 -0.00000
180 1.6809 -0.00000
181 1.7902 -0.00000
182 1.8005 -0.00000
183 2.1633 -0.00000
184 2.1729 -0.00000
185 2.2389 -0.00000
186 2.3156 -0.00000
187 2.3469 -0.00000
188 2.3786 -0.00000
189 2.4914 -0.00000
190 2.5352 -0.00000
191 2.5631 -0.00000
192 2.5889 -0.00000
193 2.6085 -0.00000
194 2.6587 -0.00000
195 2.6655 -0.00000
196 2.9017 -0.00000
197 2.9129 -0.00000
198 2.9610 -0.00000
199 3.0685 -0.00000
200 3.2101 -0.00000
201 3.2584 -0.00000
202 3.2804 -0.00000
203 3.2879 -0.00000
204 3.3139 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1163 2.00000
2 -24.6151 2.00000
3 -24.5859 2.00000
4 -23.9639 2.00000
5 -23.5598 2.00000
6 -22.5284 2.00000
7 -21.4629 2.00000
8 -21.4614 2.00000
9 -21.4295 2.00000
10 -21.4281 2.00000
11 -21.2916 2.00000
12 -21.2701 2.00000
13 -20.7709 2.00000
14 -20.7695 2.00000
15 -20.7320 2.00000
16 -20.7292 2.00000
17 -20.7167 2.00000
18 -20.6363 2.00000
19 -20.5329 2.00000
20 -20.4586 2.00000
21 -20.4522 2.00000
22 -20.2428 2.00000
23 -15.5610 2.00000
24 -11.7343 2.00000
25 -11.7247 2.00000
26 -11.1096 2.00000
27 -11.0842 2.00000
28 -10.8742 2.00000
29 -10.8375 2.00000
30 -10.7301 2.00000
31 -10.7136 2.00000
32 -10.6298 2.00000
33 -10.5169 2.00000
34 -10.4297 2.00000
35 -10.3952 2.00000
36 -10.2409 2.00000
37 -10.1983 2.00000
38 -10.1805 2.00000
39 -10.1251 2.00000
40 -9.6402 2.00000
41 -9.5933 2.00000
42 -9.5605 2.00000
43 -9.4715 2.00000
44 -9.4493 2.00000
45 -9.3080 2.00000
46 -9.2993 2.00000
47 -9.2945 2.00000
48 -9.1957 2.00000
49 -9.0682 2.00000
50 -8.6215 2.00000
51 -8.5626 2.00000
52 -8.5336 2.00000
53 -8.3563 2.00000
54 -8.3475 2.00000
55 -8.2646 2.00000
56 -8.1865 2.00000
57 -7.9521 2.00000
58 -7.7698 2.00000
59 -7.6516 2.00000
60 -7.4465 2.00000
61 -7.4393 2.00000
62 -7.3669 2.00000
63 -7.3299 2.00000
64 -7.2708 2.00000
65 -7.1193 2.00000
66 -7.0960 2.00000
67 -6.8643 2.00000
68 -6.7787 2.00000
69 -6.7304 2.00000
70 -6.6228 2.00000
71 -6.5477 2.00000
72 -6.4956 2.00000
73 -6.3980 2.00000
74 -6.3244 2.00000
75 -6.2530 2.00000
76 -5.9951 2.00000
77 -5.9191 2.00000
78 -5.8917 2.00000
79 -5.8420 2.00000
80 -5.8106 2.00000
81 -5.7644 2.00000
82 -5.7579 2.00000
83 -5.7168 2.00000
84 -5.6066 2.00000
85 -5.5825 2.00000
86 -5.5209 2.00000
87 -5.3794 2.00000
88 -5.3698 2.00000
89 -5.3270 2.00000
90 -5.2920 2.00000
91 -5.2761 2.00000
92 -5.2670 2.00000
93 -5.2201 2.00000
94 -5.1097 2.00000
95 -5.1053 2.00000
96 -5.0680 2.00000
97 -5.0166 2.00000
98 -4.9202 2.00000
99 -4.9099 2.00000
100 -4.8727 2.00000
101 -4.8678 2.00000
102 -4.8179 2.00000
103 -4.8050 2.00000
104 -4.7694 2.00000
105 -4.7011 2.00000
106 -4.6164 2.00000
107 -4.5937 2.00000
108 -4.5741 2.00000
109 -4.4996 2.00000
110 -4.4281 2.00000
111 -4.4232 2.00000
112 -4.4020 2.00000
113 -4.3181 2.00000
114 -4.2881 2.00000
115 -4.2704 2.00000
116 -4.2094 2.00000
117 -4.1731 2.00000
118 -4.1241 2.00000
119 -4.1040 2.00000
120 -4.0845 2.00000
121 -3.9940 2.00000
122 -3.9603 2.00000
123 -3.9113 2.00000
124 -3.8552 2.00000
125 -3.8111 2.00000
126 -3.7738 2.00000
127 -3.7329 2.00000
128 -3.7114 2.00000
129 -3.6960 2.00000
130 -3.5682 2.00000
131 -3.5357 2.00000
132 -3.4775 2.00000
133 -3.3150 2.00000
134 -3.2906 2.00000
135 -3.2621 2.00000
136 -3.2320 2.00000
137 -3.1582 2.00000
138 -3.1414 2.00000
139 -3.0022 2.00000
140 -2.9820 2.00000
141 -2.9601 2.00000
142 -2.9189 2.00000
143 -2.8026 2.00000
144 -2.7857 2.00000
145 -2.5757 2.00000
146 -2.5279 2.00000
147 -2.3720 2.00000
148 -2.3637 2.00000
149 -2.3437 2.00000
150 -2.2371 2.00000
151 -2.2345 2.00000
152 -2.1247 2.00000
153 -2.1132 2.00000
154 -2.0567 2.00000
155 -2.0399 2.00000
156 -1.9435 2.00000
157 -1.9356 2.00000
158 -1.8261 2.00000
159 -1.8184 2.00000
160 -1.7579 2.00000
161 -1.7263 2.00000
162 -1.6005 2.00000
163 -1.5966 2.00000
164 -0.7441 0.64536
165 0.4674 -0.00000
166 0.4828 -0.00000
167 0.9440 -0.00000
168 0.9462 -0.00000
169 1.6012 -0.00000
170 1.6523 -0.00000
171 1.7122 -0.00000
172 1.7204 -0.00000
173 1.7331 -0.00000
174 1.7545 -0.00000
175 1.8758 -0.00000
176 1.8986 -0.00000
177 2.0810 -0.00000
178 2.1022 -0.00000
179 2.2740 -0.00000
180 2.2900 -0.00000
181 2.3439 -0.00000
182 2.3624 -0.00000
183 2.4596 -0.00000
184 2.4661 -0.00000
185 2.4743 -0.00000
186 2.4922 -0.00000
187 2.5066 -0.00000
188 2.5245 -0.00000
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190 2.7029 -0.00000
191 2.7382 -0.00000
192 2.7461 -0.00000
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195 3.4149 -0.00000
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199 3.5762 -0.00000
200 3.6016 -0.00000
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202 3.6248 -0.00000
203 3.7157 -0.00000
204 3.7735 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.1171 2.00000
2 -24.6176 2.00000
3 -24.5825 2.00000
4 -23.9646 2.00000
5 -23.5599 2.00000
6 -22.5290 2.00000
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10 -21.0896 2.00000
11 -21.0887 2.00000
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106 -4.5959 2.00000
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128 -3.4522 2.00000
129 -3.3531 2.00000
130 -3.3326 2.00000
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137 -2.8741 2.00000
138 -2.8417 2.00000
139 -2.7307 2.00000
140 -2.6888 2.00000
141 -2.6095 2.00000
142 -2.5806 2.00000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 29708.15637-35399.16861 29254.53694 103.97267 36.85465 84.39307
Hartree 34094.69815-29041.34294 33209.67596 40.73718 44.32094 67.63939
E(xc) -1327.90434 -1329.53473 -1327.34878 0.27815 -0.06221 -0.00895
Local -68057.08853 60171.85379-66690.44716 -145.12496 -86.73426 -156.95756
n-local 894.36835 906.53676 909.50339 -0.80418 -0.15777 1.62501
augment -23.42440 -20.33656 -24.13239 -0.25423 0.19403 1.04904
Kinetic 4561.64115 4546.74499 4505.81347 -0.71969 5.11857 1.28931
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.9966028 -20.6906505 -17.8419255 -1.9150740 -0.4660480 -0.9706894
in kB -3.8061982 -15.7612518 -13.5912151 -1.4588214 -0.3550154 -0.7394296
external PRESSURE = -11.0528884 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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-.413E+02 0.109E+03 -.311E+02 0.465E+02 -.110E+03 0.358E+02 -.528E+01 0.787E+00 -.468E+01 0.234E-04 0.240E-03 -.661E-05
-.416E+02 0.110E+03 0.313E+02 0.469E+02 -.111E+03 -.360E+02 -.530E+01 0.850E+00 0.471E+01 0.458E-04 0.126E-03 -.353E-04
0.431E+02 -.863E+02 -.278E+02 -.483E+02 0.875E+02 0.323E+02 0.524E+01 -.118E+01 -.439E+01 -.147E-03 -.317E-03 0.172E-03
0.522E+02 -.101E+03 0.158E+02 -.571E+02 0.105E+03 -.200E+02 0.531E+01 -.402E+01 0.435E+01 -.122E-04 -.438E-03 0.754E-04
-.417E+02 0.110E+03 -.311E+02 0.470E+02 -.111E+03 0.358E+02 -.530E+01 0.851E+00 -.471E+01 0.784E-05 0.133E-03 0.210E-04
-.413E+02 0.109E+03 0.304E+02 0.466E+02 -.110E+03 -.351E+02 -.528E+01 0.866E+00 0.465E+01 0.960E-05 0.239E-03 -.299E-06
-.298E+02 -.125E+03 0.321E+02 0.343E+02 0.132E+03 -.333E+02 -.457E+01 -.642E+01 0.123E+01 -.707E-04 -.570E-03 -.417E-04
0.372E+02 -.812E+02 0.300E+02 -.423E+02 0.820E+02 -.343E+02 0.513E+01 -.809E+00 0.435E+01 0.987E-04 -.347E-03 0.147E-03
-.413E+02 0.110E+03 -.309E+02 0.466E+02 -.111E+03 0.356E+02 -.529E+01 0.859E+00 -.468E+01 0.114E-04 0.235E-03 -.194E-04
-.416E+02 0.110E+03 0.312E+02 0.469E+02 -.111E+03 -.359E+02 -.530E+01 0.848E+00 0.471E+01 0.251E-04 0.127E-03 -.211E-04
0.346E+02 -.855E+02 -.321E+02 -.397E+02 0.866E+02 0.366E+02 0.506E+01 -.101E+01 -.446E+01 -.145E-03 -.335E-03 0.172E-03
-.416E+02 0.110E+03 -.312E+02 0.469E+02 -.111E+03 0.359E+02 -.530E+01 0.837E+00 -.471E+01 0.113E-04 0.128E-03 0.246E-04
-.412E+02 0.109E+03 0.306E+02 0.464E+02 -.110E+03 -.352E+02 -.527E+01 0.824E+00 0.466E+01 0.374E-04 0.239E-03 -.259E-04
0.540E+01 -.491E+02 -.681E+01 -.529E+01 0.414E+02 0.653E+01 -.117E+00 0.755E+01 0.290E+00 -.829E-04 0.711E-03 0.843E-04
0.612E+02 -.565E+03 -.106E+03 -.688E+02 0.579E+03 0.109E+03 0.743E+01 -.139E+02 -.273E+01 -.899E-03 -.531E-03 0.494E-03
-.223E+03 -.796E+03 -.709E+02 0.266E+03 0.812E+03 0.611E+02 -.430E+02 -.164E+02 0.978E+01 0.220E-02 -.165E-02 0.666E-03
0.889E+02 -.812E+03 0.361E+03 -.981E+02 0.827E+03 -.403E+03 0.911E+01 -.149E+02 0.421E+02 -.114E-02 -.200E-02 -.132E-02
0.414E+02 -.800E+03 -.330E+03 -.535E+02 0.817E+03 0.373E+03 0.122E+02 -.171E+02 -.432E+02 0.637E-03 -.152E-02 0.236E-02
0.215E+03 -.742E+03 -.115E+02 -.249E+03 0.750E+03 0.237E+02 0.339E+02 -.790E+01 -.123E+02 -.204E-02 -.224E-02 -.103E-02
0.219E+02 -.817E+03 -.390E+02 -.228E+02 0.866E+03 0.409E+02 0.837E+00 -.492E+02 -.190E+01 -.217E-03 0.201E-02 0.175E-03
-.241E+03 -.793E+03 0.250E+03 0.265E+03 0.804E+03 -.260E+03 -.246E+02 -.116E+02 0.912E+01 0.214E-02 -.158E-02 -.482E-02
-----------------------------------------------------------------------------------------------
-.624E+02 0.569E+02 0.311E+02 -.171E-12 0.102E-11 -.171E-12 0.624E+02 -.569E+02 -.311E+02 0.494E-03 -.301E-01 -.213E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50741 7.78814 0.68330 0.000632 0.021401 0.008133
6.51140 9.75621 4.82055 -0.000617 0.004962 -0.000674
0.76058 7.78445 2.09169 0.000830 0.014546 0.009712
0.76314 9.71381 3.44745 -0.009755 0.007742 0.024398
6.57194 13.69792 4.74351 0.004721 0.029025 0.043672
0.79969 13.63124 3.33565 0.090834 0.034407 -0.017340
6.52674 11.62232 0.70673 0.009076 0.000908 -0.037236
6.47824 5.81649 4.79243 0.000931 -0.011148 -0.002680
0.77097 11.62454 2.10596 0.000816 -0.046485 -0.039902
0.73002 5.79750 3.40247 0.002931 -0.001536 -0.001173
2.63965 16.75109 5.60442 0.177327 0.143144 -0.194115
6.50916 7.79812 6.12164 0.005415 0.003302 0.011932
6.51559 9.72769 10.17622 0.005952 0.007670 -0.023547
0.76327 7.82641 7.52253 0.003718 -0.004216 -0.018918
0.76819 9.81667 8.79799 -0.006766 -0.030246 0.017267
6.51538 13.61845 10.28346 0.005616 0.049047 0.042434
0.79293 13.73954 8.96336 0.120924 0.172465 -0.158526
6.52178 11.74923 6.09935 -0.012343 -0.007226 0.002545
6.47844 5.79717 10.21557 0.002439 -0.002043 0.001036
0.76771 11.82497 7.51362 -0.017322 -0.052347 0.029576
0.73290 5.82574 8.83081 0.001913 -0.000573 -0.000147
2.67456 7.78709 0.68199 0.003939 -0.002837 0.012144
2.67579 9.78795 4.82472 0.010550 -0.056314 -0.043677
4.58938 7.79204 2.09200 0.007150 0.018150 0.013095
4.59376 9.72255 3.45079 0.022995 0.003394 0.008264
2.74166 13.71442 4.69044 0.023704 0.328578 0.238114
4.66875 13.63773 3.33404 -0.048993 0.090303 0.013672
2.69384 11.60556 0.73575 0.027743 -0.033536 0.027152
2.64608 5.81952 4.79046 0.000646 -0.000751 -0.003817
4.62171 11.62992 2.10074 0.025622 -0.018743 -0.000151
4.56230 5.80398 3.40286 0.000017 0.001564 -0.003319
2.67389 7.81247 6.11268 0.002285 -0.013798 0.021030
2.67934 9.72773 10.18331 0.003393 0.001113 -0.025641
4.58881 7.80674 7.51649 0.001631 0.004808 -0.014391
4.59386 9.78211 8.80399 0.019046 -0.012904 0.028707
2.68676 13.58103 10.32672 0.067751 0.053880 0.044079
4.58157 13.66313 8.93683 0.049568 0.121642 -0.070886
2.67813 11.78460 6.09940 0.008259 0.056393 -0.001343
2.64779 5.79653 10.21714 0.000258 -0.015948 -0.002891
4.59662 11.76412 7.49882 0.015173 0.015557 0.023428
4.56218 5.81419 8.82869 -0.000342 -0.009155 0.002361
4.57066 16.70765 8.07059 -0.077670 0.223511 0.073264
2.82533 15.09883 5.58428 0.012247 -0.157179 -0.277250
0.85060 14.93788 2.28226 -0.021547 -0.046098 0.020625
2.56410 4.51664 5.86061 -0.008136 0.028722 0.003081
0.64574 4.48695 2.34157 -0.000104 0.016790 0.006736
2.79617 14.90913 0.51427 0.026984 -0.029371 0.018624
1.10440 15.23918 8.31803 -0.547727 -0.218260 -0.142966
2.56205 4.48968 0.44449 -0.003055 0.006394 -0.003334
0.64786 4.53929 7.74109 -0.002545 0.019701 0.006598
6.61110 14.98865 5.78092 0.153368 0.084552 -0.021568
4.71312 14.96367 2.30125 0.019790 -0.081157 0.027383
6.39351 4.51428 5.86308 -0.001126 0.009002 -0.002907
4.47939 4.49509 2.33991 -0.001251 0.014372 0.008729
6.59516 14.94069 0.48382 0.021358 -0.013191 -0.034905
4.57883 15.07559 8.07765 0.011532 0.000335 0.067911
6.39441 4.48997 0.44277 0.000935 0.011582 -0.008459
4.47938 4.52390 7.74420 -0.000202 0.008410 0.005213
0.08552 15.02153 1.62783 -0.028794 0.037471 -0.024423
7.15298 4.43495 6.51650 0.005479 -0.008123 0.003663
1.40334 4.39958 1.68835 0.004651 -0.004206 0.000782
2.02071 15.04435 1.14404 -0.025710 0.022749 0.029621
0.42317 15.70963 7.78246 0.350232 -0.063844 0.164930
7.15240 4.40228 1.09542 0.002994 -0.007547 0.002272
1.40944 4.44847 7.09146 0.005284 0.000898 -0.000951
7.18806 15.76602 5.60032 -0.097156 -0.037356 0.023327
3.93488 15.04673 1.65875 0.009291 0.023188 -0.012228
3.32353 4.42744 6.51234 0.007616 0.005128 0.003220
5.23734 4.40792 1.68704 0.002633 -0.008027 -0.001207
5.83254 15.05321 1.13734 -0.025340 0.016294 0.025301
3.32012 4.40399 1.09734 0.003788 -0.007595 0.002176
5.23979 4.43914 7.09213 0.005470 -0.007990 -0.001028
3.31630 19.11935 7.15597 -0.008813 -0.091280 0.001290
3.40598 17.42195 7.02273 -0.096264 0.031913 0.347788
6.06436 17.19643 7.75215 -0.261379 -0.104221 0.071077
2.30246 17.23872 4.10180 -0.097494 -0.028148 0.010845
4.18600 17.23253 9.53002 0.131105 -0.119320 0.018675
1.06813 16.89672 6.12713 -0.055740 -0.072395 -0.057533
3.29946 20.08261 7.19430 -0.021695 0.200683 0.032041
4.33984 17.39482 5.31201 -0.020679 -0.520582 -0.348791
-----------------------------------------------------------------------------------
total drift: 0.034894 0.045612 0.050734
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.4365169088 eV
energy without entropy= -445.3969240157 energy(sigma->0) = -445.42331928
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.924 0.057 1.705
2 0.723 0.927 0.061 1.711
3 0.724 0.925 0.057 1.706
4 0.723 0.932 0.062 1.718
5 0.706 0.922 0.163 1.791
6 0.711 0.924 0.153 1.787
7 0.726 0.938 0.059 1.723
8 0.706 0.915 0.148 1.769
9 0.726 0.940 0.059 1.725
10 0.706 0.916 0.148 1.771
11 0.597 0.898 0.468 1.963
12 0.725 0.927 0.057 1.709
13 0.723 0.929 0.062 1.714
14 0.725 0.922 0.057 1.704
15 0.724 0.918 0.060 1.701
16 0.711 0.926 0.152 1.789
17 0.707 0.923 0.162 1.791
18 0.725 0.921 0.056 1.702
19 0.706 0.916 0.148 1.771
20 0.727 0.912 0.054 1.693
21 0.706 0.914 0.148 1.768
22 0.724 0.925 0.057 1.707
23 0.723 0.924 0.060 1.708
24 0.724 0.923 0.056 1.704
25 0.723 0.930 0.062 1.716
26 0.704 0.911 0.167 1.783
27 0.712 0.921 0.152 1.784
28 0.726 0.945 0.060 1.731
29 0.706 0.914 0.148 1.768
30 0.726 0.940 0.059 1.725
31 0.706 0.916 0.148 1.770
32 0.725 0.923 0.057 1.705
33 0.723 0.930 0.062 1.716
34 0.725 0.925 0.057 1.707
35 0.723 0.922 0.060 1.706
36 0.710 0.936 0.154 1.800
37 0.704 0.917 0.165 1.786
38 0.725 0.919 0.055 1.700
39 0.706 0.917 0.149 1.772
40 0.725 0.919 0.056 1.699
41 0.706 0.915 0.148 1.770
42 0.627 0.947 0.479 2.053
43 1.237 2.960 0.005 4.203
44 1.248 2.935 0.009 4.192
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.187
47 1.247 2.937 0.009 4.193
48 1.250 2.924 0.010 4.184
49 1.247 2.931 0.009 4.188
50 1.247 2.932 0.009 4.188
51 1.245 2.938 0.010 4.193
52 1.248 2.934 0.009 4.191
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.247 2.935 0.009 4.192
56 1.236 2.971 0.005 4.212
57 1.247 2.931 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.144
63 0.145 0.005 0.000 0.151
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.144 0.006 0.000 0.150
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 0.137 0.006 0.000 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.136 0.007 0.001 0.144
74 1.033 2.009 0.008 3.049
75 1.474 3.746 0.005 5.226
76 1.474 3.751 0.005 5.230
77 1.475 3.746 0.006 5.227
78 1.471 3.753 0.004 5.228
79 1.471 3.749 0.007 5.226
80 1.490 3.656 0.004 5.150
--------------------------------------------------
tot 61.83 110.27 4.99 177.09
total amount of memory used by VASP MPI-rank0 810219. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9204. 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): 787.423
User time (sec): 785.631
System time (sec): 1.792
Elapsed time (sec): 787.579
Maximum memory used (kb): 1580804.
Average memory used (kb): N/A
Minor page faults: 173761
Major page faults: 0
Voluntary context switches: 9909