iterations/neb0_image03_iter64_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 22:30:37
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.849 0.385 0.445- 12 2.35 4 2.36 25 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 22 2.38 1 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 2 2.36 23 2.36 3 2.36
5 0.856 0.541 0.437- 51 1.65 6 2.36 27 2.36 18 2.38
6 0.103 0.537 0.307- 44 1.68 9 2.35 5 2.36 26 2.36
7 0.851 0.459 0.065- 13 2.34 16 2.36 9 2.36 30 2.36
8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.100 0.458 0.193- 4 2.34 6 2.35 28 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38
11 0.332 0.657 0.528- 76 1.60 78 1.62 43 1.64 74 1.68
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 15 2.36 35 2.36 1 2.36
14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.387 0.812- 13 2.36 33 2.36 14 2.36 20 2.37
16 0.851 0.538 0.949- 55 1.68 17 2.35 7 2.36 37 2.36
17 0.102 0.542 0.825- 48 1.66 16 2.35 36 2.36 20 2.40
18 0.850 0.464 0.563- 2 2.37 20 2.38 40 2.38 5 2.38
19 0.845 0.229 0.943- 57 1.69 41 2.36 21 2.36 1 2.38
20 0.099 0.465 0.693- 15 2.37 18 2.38 38 2.38 17 2.40
21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.063- 33 2.36 3 2.38 24 2.38 39 2.38
23 0.349 0.385 0.445- 32 2.35 4 2.36 25 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.599 0.384 0.318- 30 2.34 2 2.36 23 2.36 24 2.36
26 0.354 0.540 0.434- 43 1.65 6 2.36 27 2.37 38 2.38
27 0.607 0.538 0.309- 52 1.68 5 2.36 30 2.37 26 2.37
28 0.351 0.458 0.067- 33 2.34 36 2.35 9 2.36 30 2.36
29 0.345 0.229 0.442- 45 1.69 31 2.36 10 2.37 32 2.39
30 0.602 0.459 0.193- 25 2.34 7 2.36 28 2.36 27 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.37 24 2.38
32 0.349 0.308 0.564- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.349 0.384 0.939- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.812- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.351 0.537 0.952- 47 1.68 28 2.35 37 2.35 17 2.36
37 0.598 0.539 0.824- 56 1.64 36 2.35 16 2.36 40 2.38
38 0.349 0.464 0.563- 23 2.37 40 2.38 20 2.38 26 2.38
39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.599 0.464 0.693- 35 2.37 38 2.38 18 2.38 37 2.38
41 0.595 0.229 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.597 0.659 0.743- 77 1.60 75 1.61 56 1.64 74 1.68
43 0.354 0.593 0.523- 11 1.64 26 1.65
44 0.111 0.590 0.212- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.363 0.589 0.047- 62 1.01 36 1.68
48 0.126 0.599 0.754- 63 0.97 17 1.66
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.715- 65 1.01 21 1.69
51 0.854 0.594 0.527- 66 0.98 5 1.65
52 0.614 0.590 0.212- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.045- 70 1.01 16 1.68
56 0.594 0.594 0.744- 42 1.64 37 1.64
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.011 0.593 0.151- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.183 0.173 0.156- 46 1.00
62 0.262 0.594 0.106- 47 1.01
63 0.028 0.622 0.736- 48 0.97
64 0.933 0.173 0.101- 57 1.00
65 0.184 0.175 0.655- 50 1.01
66 0.939 0.622 0.518- 51 0.98
67 0.513 0.594 0.153- 52 1.01
68 0.433 0.175 0.601- 45 1.00
69 0.683 0.174 0.156- 54 1.00
70 0.762 0.594 0.105- 55 1.01
71 0.433 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.438 0.726 0.651- 74 1.07
74 0.449 0.684 0.644- 73 1.07 11 1.68 42 1.68
75 0.798 0.675 0.718- 42 1.61
76 0.365 0.680 0.393- 11 1.60
77 0.560 0.679 0.880- 42 1.60
78 0.125 0.668 0.546- 11 1.62
79 0.454 0.786 0.640-
80 0.581 0.766 0.513-
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)
0.848467800 0.307210880 0.063048770
0.848881830 0.385263310 0.444880180
0.098444690 0.307092270 0.193139650
0.098632550 0.383343460 0.318097180
0.856072470 0.540954650 0.436773130
0.103343920 0.537497350 0.307474440
0.850586270 0.458938210 0.064576570
0.845206250 0.229347730 0.442137810
0.099504980 0.458478050 0.193088070
0.095096960 0.228597950 0.314032350
0.332240430 0.657289690 0.528432970
0.848935000 0.307719810 0.564634750
0.849441070 0.383904240 0.939048290
0.099065610 0.308354700 0.693856110
0.099429770 0.386594060 0.812239360
0.850905880 0.537805700 0.949050420
0.102061260 0.541560770 0.824714550
0.850077530 0.463968420 0.562904300
0.845154330 0.228515260 0.942573360
0.099119450 0.465330640 0.693369030
0.095282310 0.229465840 0.814793550
0.348310300 0.307060680 0.063032120
0.348784400 0.385428460 0.444590660
0.598301340 0.307182830 0.193146970
0.599041880 0.383595720 0.317903530
0.353946370 0.540009620 0.434320400
0.606509650 0.538331110 0.308695650
0.350514030 0.458034450 0.067136510
0.345144780 0.229296020 0.442013550
0.601859070 0.459014930 0.193421360
0.595146340 0.228658850 0.314074880
0.348657270 0.307803760 0.564180320
0.349205790 0.383691250 0.939373220
0.598575480 0.307916050 0.693469770
0.599185330 0.385801360 0.812417460
0.350605550 0.536519230 0.952267220
0.598393900 0.539415350 0.824464170
0.348880650 0.463822090 0.563296660
0.345148890 0.228461080 0.942665880
0.599377640 0.464089580 0.692535530
0.595077780 0.229276460 0.814744550
0.597019850 0.658959290 0.743253270
0.353706620 0.592940560 0.522687110
0.110989720 0.589763940 0.211878510
0.334228450 0.177994650 0.541102360
0.083923340 0.176895060 0.216054190
0.362927490 0.588784730 0.047433370
0.125596040 0.598958160 0.753607800
0.334066910 0.176905240 0.041028460
0.084275330 0.178573390 0.714569020
0.853959600 0.593531700 0.527295530
0.614379520 0.590154960 0.211985880
0.834052200 0.178088220 0.541333130
0.584214480 0.176992480 0.215984530
0.861774810 0.589978750 0.044841180
0.593872790 0.594319640 0.743571740
0.834099540 0.176947980 0.040938550
0.584190510 0.178302890 0.714770660
0.011265140 0.593352590 0.151328370
0.933247370 0.174775890 0.601513850
0.182824100 0.173352540 0.155850220
0.262323450 0.593849630 0.106405250
0.027924970 0.622092830 0.735988280
0.933008710 0.173445300 0.101172680
0.183570100 0.175028370 0.654528160
0.938688270 0.622211140 0.518490550
0.513100680 0.594015520 0.152717670
0.433369110 0.174519900 0.601253510
0.683098730 0.173515430 0.155725010
0.761550770 0.594235040 0.104820130
0.432970740 0.173443250 0.101265840
0.683437920 0.174910830 0.654629690
0.438470830 0.725887560 0.650532390
0.449445970 0.683716630 0.643956600
0.797732670 0.674869500 0.718395890
0.365210590 0.679915600 0.393025010
0.560213070 0.679422050 0.880283750
0.124975220 0.667784160 0.546458490
0.454451160 0.785796230 0.639634440
0.581269020 0.765560790 0.513325020
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)
0.84846780 0.30721088 0.06304877
0.84888183 0.38526331 0.44488018
0.09844469 0.30709227 0.19313965
0.09863255 0.38334346 0.31809718
0.85607247 0.54095465 0.43677313
0.10334392 0.53749735 0.30747444
0.85058627 0.45893821 0.06457657
0.84520625 0.22934773 0.44213781
0.09950498 0.45847805 0.19308807
0.09509696 0.22859795 0.31403235
0.33224043 0.65728969 0.52843297
0.84893500 0.30771981 0.56463475
0.84944107 0.38390424 0.93904829
0.09906561 0.30835470 0.69385611
0.09942977 0.38659406 0.81223936
0.85090588 0.53780570 0.94905042
0.10206126 0.54156077 0.82471455
0.85007753 0.46396842 0.56290430
0.84515433 0.22851526 0.94257336
0.09911945 0.46533064 0.69336903
0.09528231 0.22946584 0.81479355
0.34831030 0.30706068 0.06303212
0.34878440 0.38542846 0.44459066
0.59830134 0.30718283 0.19314697
0.59904188 0.38359572 0.31790353
0.35394637 0.54000962 0.43432040
0.60650965 0.53833111 0.30869565
0.35051403 0.45803445 0.06713651
0.34514478 0.22929602 0.44201355
0.60185907 0.45901493 0.19342136
0.59514634 0.22865885 0.31407488
0.34865727 0.30780376 0.56418032
0.34920579 0.38369125 0.93937322
0.59857548 0.30791605 0.69346977
0.59918533 0.38580136 0.81241746
0.35060555 0.53651923 0.95226722
0.59839390 0.53941535 0.82446417
0.34888065 0.46382209 0.56329666
0.34514889 0.22846108 0.94266588
0.59937764 0.46408958 0.69253553
0.59507778 0.22927646 0.81474455
0.59701985 0.65895929 0.74325327
0.35370662 0.59294056 0.52268711
0.11098972 0.58976394 0.21187851
0.33422845 0.17799465 0.54110236
0.08392334 0.17689506 0.21605419
0.36292749 0.58878473 0.04743337
0.12559604 0.59895816 0.75360780
0.33406691 0.17690524 0.04102846
0.08427533 0.17857339 0.71456902
0.85395960 0.59353170 0.52729553
0.61437952 0.59015496 0.21198588
0.83405220 0.17808822 0.54133313
0.58421448 0.17699248 0.21598453
0.86177481 0.58997875 0.04484118
0.59387279 0.59431964 0.74357174
0.83409954 0.17694798 0.04093855
0.58419051 0.17830289 0.71477066
0.01126514 0.59335259 0.15132837
0.93324737 0.17477589 0.60151385
0.18282410 0.17335254 0.15585022
0.26232345 0.59384963 0.10640525
0.02792497 0.62209283 0.73598828
0.93300871 0.17344530 0.10117268
0.18357010 0.17502837 0.65452816
0.93868827 0.62221114 0.51849055
0.51310068 0.59401552 0.15271767
0.43336911 0.17451990 0.60125351
0.68309873 0.17351543 0.15572501
0.76155077 0.59423504 0.10482013
0.43297074 0.17344325 0.10126584
0.68343792 0.17491083 0.65462969
0.43847083 0.72588756 0.65053239
0.44944597 0.68371663 0.64395660
0.79773267 0.67486950 0.71839589
0.36521059 0.67991560 0.39302501
0.56021307 0.67942205 0.88028375
0.12497522 0.66778416 0.54645849
0.45445116 0.78579623 0.63963444
0.58126902 0.76556079 0.51332502
position of ions in cartesian coordinates (Angst):
6.50189360 7.78048419 0.68327591
6.50506635 9.75725564 4.82128218
0.75439150 7.77748025 2.09310460
0.75583109 9.70863314 3.44730184
6.56016894 13.70032566 4.73342397
0.79193479 13.61276539 3.33218045
6.51812765 11.62316089 0.69983308
6.47690001 5.80850648 4.79156240
0.76251661 11.61150679 2.09254562
0.72873751 5.78951740 3.40325023
2.54599164 16.64665015 5.72676549
6.50547380 7.79337345 6.11909359
6.50935186 9.72283556 10.17671047
0.75914968 7.80945280 7.51949907
0.76194027 9.79095848 8.80244913
6.52057685 13.62057472 10.28510615
0.78210564 13.71567637 8.93764600
6.51422912 11.75055700 6.10034025
6.47650215 5.78742318 10.21491257
0.75956226 11.78505685 7.51422045
0.73015787 5.81149776 8.83012955
2.66913666 7.77668019 0.68309547
2.67276974 9.76143826 4.81814458
4.58484300 7.77977379 2.09318393
4.59051783 9.71502192 3.44520321
2.71232643 13.67639164 4.70684310
4.64774410 13.63388136 3.34541502
2.68602406 11.60027209 0.72757581
2.64487896 5.80719686 4.79021576
4.61210624 11.62510392 2.09615757
4.56066592 5.79105977 3.40371113
2.67179553 7.79549959 6.11416881
2.67599889 9.71744134 10.18023182
4.58694376 7.79834347 7.51531220
4.59161710 9.77088240 8.80437924
2.68672539 13.58799332 10.31996745
4.58555230 13.66134104 8.93493257
2.67350731 11.74685102 6.10459236
2.64491046 5.78605100 10.21591523
4.59309079 11.75362552 7.50518760
4.56014054 5.80670148 8.82959852
4.57502281 16.68893477 8.05482893
2.71048920 15.01693121 5.66449611
0.85052532 14.93647950 2.29618250
2.56122604 4.50792810 5.86406696
0.64311295 4.48007967 2.34143543
2.78114965 14.91167983 0.51404776
0.96245501 15.16933415 8.16704367
2.55998814 4.48033749 0.44463609
0.64581028 4.52258539 7.74397026
6.54397781 15.03190254 5.71443876
4.70805170 14.94638255 2.29734610
6.39142541 4.51029788 5.86656788
4.47689398 4.48254695 2.34068051
6.60386655 14.94191982 0.48595553
4.55090658 15.05185807 8.05828028
6.39178818 4.48141993 0.44366171
4.47671030 4.51573465 7.74615548
0.08632589 15.02736636 1.63998489
7.15156792 4.42640915 6.51876199
1.40099936 4.39036110 1.68898936
2.01021083 15.03995450 1.15314136
0.21399184 15.75524743 7.97609635
7.14973905 4.39271036 1.09643464
1.40671603 4.43280350 7.09329185
7.19326208 15.75824377 5.61901690
3.93194182 15.04415586 1.65504110
3.32095083 4.41992589 6.51594061
5.23465388 4.39448648 1.68763242
5.83583971 15.04971547 1.13596300
3.31789808 4.39265844 1.09744424
5.23725312 4.42982666 7.09439215
3.36004582 18.38397352 7.04998865
3.44414941 17.31594411 6.97872510
6.11310522 17.09187993 7.78544304
2.79864527 17.21967847 4.25931422
4.29296878 17.20717872 9.53986387
0.95769761 16.91243519 5.92211274
3.48250468 19.90123248 6.93188473
4.45432263 19.38874568 5.56303671
--------------------------------------------------------------------------------------------------------
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 810227. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9212. 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 2359
Maximum index for augmentation-charges 4211 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2097954E+04 (-0.1159945E+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 = 22460.08275928
-Hartree energ DENC = -36643.45097918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.72191655
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01027963
eigenvalues EBANDS = -528.49771557
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2097.95361359 eV
energy without entropy = 2097.94333396 energy(sigma->0) = 2097.95018705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.2236677E+04 (-0.2145962E+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 = 22460.08275928
-Hartree energ DENC = -36643.45097918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.72191655
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00413647
eigenvalues EBANDS = -2765.16828665
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.72310064 eV
energy without entropy = -138.72723711 energy(sigma->0) = -138.72447947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.3249329E+03 (-0.3191760E+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 = 22460.08275928
-Hartree energ DENC = -36643.45097918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.72191655
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03144857
eigenvalues EBANDS = -3090.06556374
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -463.65596277 eV
energy without entropy = -463.62451420 energy(sigma->0) = -463.64547991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1314891E+02 (-0.1310306E+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 = 22460.08275928
-Hartree energ DENC = -36643.45097918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.72191655
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02971189
eigenvalues EBANDS = -3103.21620620
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.80486855 eV
energy without entropy = -476.77515666 energy(sigma->0) = -476.79496459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.4614814E+00 (-0.4612609E+00)
number of electron 325.9999951 magnetization
augmentation part 12.3300153 magnetization
Broyden mixing:
rms(total) = 0.43250E+01 rms(broyden)= 0.43219E+01
rms(prec ) = 0.45275E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22460.08275928
-Hartree energ DENC = -36643.45097918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.72191655
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02967699
eigenvalues EBANDS = -3103.67772247
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.26634993 eV
energy without entropy = -477.23667294 energy(sigma->0) = -477.25645760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.2360720E+02 (-0.1481511E+02)
number of electron 325.9999956 magnetization
augmentation part 7.8946091 magnetization
Broyden mixing:
rms(total) = 0.41920E+01 rms(broyden)= 0.41899E+01
rms(prec ) = 0.45978E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5258
0.5258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22460.08275928
-Hartree energ DENC = -37034.14429967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.86478275
PAW double counting = 19952.08766904 -19283.61107826
entropy T*S EENTRO = 0.01885097
eigenvalues EBANDS = -2709.83970645
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -453.65914814 eV
energy without entropy = -453.67799911 energy(sigma->0) = -453.66543179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) : 0.2086027E-01 (-0.8314983E+01)
number of electron 325.9999977 magnetization
augmentation part 9.6042122 magnetization
Broyden mixing:
rms(total) = 0.21859E+01 rms(broyden)= 0.21828E+01
rms(prec ) = 0.23230E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7576
1.1582 0.3571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22460.08275928
-Hartree energ DENC = -37068.31246264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.41963164
PAW double counting = 23466.72475041 -22796.33344064
entropy T*S EENTRO = -0.02076679
eigenvalues EBANDS = -2676.08063333
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -453.63828787 eV
energy without entropy = -453.61752108 energy(sigma->0) = -453.63136561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.6584000E+01 (-0.9793037E+00)
number of electron 325.9999976 magnetization
augmentation part 9.6457048 magnetization
Broyden mixing:
rms(total) = 0.13672E+01 rms(broyden)= 0.13671E+01
rms(prec ) = 0.15023E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1113
0.3981 0.9495 1.9862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22460.08275928
-Hartree energ DENC = -37116.62298514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.24300043
PAW double counting = 29013.49632122 -28344.05878749
entropy T*S EENTRO = -0.01635735
eigenvalues EBANDS = -2625.06011303
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.05428788 eV
energy without entropy = -447.03793053 energy(sigma->0) = -447.04883543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.9916535E-01 (-0.2384796E+01)
number of electron 325.9999975 magnetization
augmentation part 8.8362511 magnetization
Broyden mixing:
rms(total) = 0.11797E+01 rms(broyden)= 0.11694E+01
rms(prec ) = 0.12290E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8868
1.9647 0.9650 0.3849 0.2327
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22460.08275928
-Hartree energ DENC = -37143.33643517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.55483072
PAW double counting = 34807.38640945 -34139.08422178
entropy T*S EENTRO = 0.05091156
eigenvalues EBANDS = -2603.68958150
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.15345323 eV
energy without entropy = -447.20436479 energy(sigma->0) = -447.17042375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.7923301E+00 (-0.3592077E+00)
number of electron 325.9999984 magnetization
augmentation part 8.7933849 magnetization
Broyden mixing:
rms(total) = 0.10974E+01 rms(broyden)= 0.10969E+01
rms(prec ) = 0.11557E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8602
1.8800 0.9674 0.3974 0.5280 0.5280
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22460.08275928
-Hartree energ DENC = -37144.16876138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.57579978
PAW double counting = 34892.01898796 -34223.45238030
entropy T*S EENTRO = 0.02796357
eigenvalues EBANDS = -2602.32736629
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.36112317 eV
energy without entropy = -446.38908674 energy(sigma->0) = -446.37044436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.8870278E+00 (-0.6441861E-01)
number of electron 325.9999974 magnetization
augmentation part 8.8603308 magnetization
Broyden mixing:
rms(total) = 0.91464E+00 rms(broyden)= 0.91432E+00
rms(prec ) = 0.96896E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9766
1.3486 1.3486 1.4492 0.8874 0.4300 0.3960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22460.08275928
-Hartree energ DENC = -37142.93093427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.19904130
PAW double counting = 34430.34096774 -33761.41266088
entropy T*S EENTRO = 0.00540924
eigenvalues EBANDS = -2602.64055201
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.47409540 eV
energy without entropy = -445.47950464 energy(sigma->0) = -445.47589848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.4215735E-02 (-0.8763119E+00)
number of electron 325.9999975 magnetization
augmentation part 9.6798549 magnetization
Broyden mixing:
rms(total) = 0.11741E+01 rms(broyden)= 0.11635E+01
rms(prec ) = 0.12906E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9597
2.2619 0.8747 0.8747 0.9674 0.9674 0.3860 0.3860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22460.08275928
-Hartree energ DENC = -37149.53133590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.26883662
PAW double counting = 33334.48855799 -32664.73684906
entropy T*S EENTRO = -0.00886805
eigenvalues EBANDS = -2595.92328621
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.47831113 eV
energy without entropy = -445.46944308 energy(sigma->0) = -445.47535512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.1092775E+01 (-0.1367702E+00)
number of electron 325.9999988 magnetization
augmentation part 8.9595216 magnetization
Broyden mixing:
rms(total) = 0.55562E+00 rms(broyden)= 0.53933E+00
rms(prec ) = 0.58798E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8860
2.3495 0.9946 0.9946 0.7977 0.7977 0.4213 0.4213 0.3113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22460.08275928
-Hartree energ DENC = -37151.19413572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.93302356
PAW double counting = 34654.19849275 -33984.76826308
entropy T*S EENTRO = 0.01935587
eigenvalues EBANDS = -2594.53864319
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38553633 eV
energy without entropy = -444.40489219 energy(sigma->0) = -444.39198828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.1904344E+00 (-0.3838927E-01)
number of electron 325.9999984 magnetization
augmentation part 9.0800089 magnetization
Broyden mixing:
rms(total) = 0.20330E+00 rms(broyden)= 0.20308E+00
rms(prec ) = 0.21787E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9257
2.3342 1.2530 1.2530 0.9696 0.6155 0.6155 0.5379 0.3765 0.3765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22460.08275928
-Hartree energ DENC = -37154.99831963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.92019476
PAW double counting = 34632.28924509 -33962.81622170
entropy T*S EENTRO = -0.02410687
eigenvalues EBANDS = -2590.53052708
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.19510194 eV
energy without entropy = -444.17099507 energy(sigma->0) = -444.18706632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.8644756E-02 (-0.6568468E-02)
number of electron 325.9999982 magnetization
augmentation part 9.1466300 magnetization
Broyden mixing:
rms(total) = 0.10046E+00 rms(broyden)= 0.99420E-01
rms(prec ) = 0.10264E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0110
2.4584 1.4943 1.4943 1.0283 1.0283 0.6692 0.6692 0.5204 0.3737 0.3737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22460.08275928
-Hartree energ DENC = -37157.85515516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.93474399
PAW double counting = 34657.91496699 -33988.37588079
entropy T*S EENTRO = -0.02720082
eigenvalues EBANDS = -2587.74256487
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18645718 eV
energy without entropy = -444.15925637 energy(sigma->0) = -444.17739025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.3566926E-01 (-0.3649812E-02)
number of electron 325.9999981 magnetization
augmentation part 9.2376099 magnetization
Broyden mixing:
rms(total) = 0.18944E+00 rms(broyden)= 0.18785E+00
rms(prec ) = 0.20866E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0333
2.3781 2.0950 1.1919 1.1919 1.0811 0.9630 0.6154 0.6154 0.4919 0.3713
0.3713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22460.08275928
-Hartree energ DENC = -37163.29241864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.09868983
PAW double counting = 34768.85725600 -34099.27542147
entropy T*S EENTRO = -0.05951089
eigenvalues EBANDS = -2582.51535476
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.22212644 eV
energy without entropy = -444.16261556 energy(sigma->0) = -444.20228948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.1150429E-01 (-0.1099921E-02)
number of electron 325.9999982 magnetization
augmentation part 9.1673747 magnetization
Broyden mixing:
rms(total) = 0.52844E-01 rms(broyden)= 0.51620E-01
rms(prec ) = 0.55619E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0310
2.3138 1.8106 1.7065 1.1463 1.1463 0.8775 0.8775 0.6266 0.6266 0.4971
0.3716 0.3716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22460.08275928
-Hartree energ DENC = -37164.36367550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.17421560
PAW double counting = 34794.19439797 -34124.60787043
entropy T*S EENTRO = -0.03760823
eigenvalues EBANDS = -2581.53471503
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.21062215 eV
energy without entropy = -444.17301392 energy(sigma->0) = -444.19808607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.6745828E-02 (-0.3560727E-03)
number of electron 325.9999982 magnetization
augmentation part 9.1832900 magnetization
Broyden mixing:
rms(total) = 0.71940E-01 rms(broyden)= 0.71916E-01
rms(prec ) = 0.79508E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0956
2.4683 2.4683 1.6313 1.2538 1.2538 0.9501 0.9501 0.6307 0.6307 0.7735
0.4894 0.3714 0.3714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22460.08275928
-Hartree energ DENC = -37165.15082340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.18901086
PAW double counting = 34798.48620761 -34128.89674260
entropy T*S EENTRO = -0.04303601
eigenvalues EBANDS = -2580.76661792
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.21736798 eV
energy without entropy = -444.17433197 energy(sigma->0) = -444.20302264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.1297973E-02 (-0.4472403E-03)
number of electron 325.9999983 magnetization
augmentation part 9.1472800 magnetization
Broyden mixing:
rms(total) = 0.18460E-01 rms(broyden)= 0.16717E-01
rms(prec ) = 0.18178E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0952
2.8705 1.9550 1.8503 1.1972 1.1972 1.2329 1.0848 0.6316 0.6316 0.7265
0.7265 0.4863 0.3714 0.3714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22460.08275928
-Hartree energ DENC = -37166.50577350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25526442
PAW double counting = 34822.58757239 -34153.01241581
entropy T*S EENTRO = -0.02986446
eigenvalues EBANDS = -2579.47548653
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.21607001 eV
energy without entropy = -444.18620554 energy(sigma->0) = -444.20611519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.2914580E-02 (-0.1275080E-03)
number of electron 325.9999983 magnetization
augmentation part 9.1446685 magnetization
Broyden mixing:
rms(total) = 0.20120E-01 rms(broyden)= 0.20007E-01
rms(prec ) = 0.22021E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0974
2.9220 2.2612 1.3037 1.3037 1.3668 1.1743 1.1743 0.9090 0.9090 0.6280
0.6280 0.6500 0.4888 0.3714 0.3714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22460.08275928
-Hartree energ DENC = -37167.08837669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27855519
PAW double counting = 34839.07238418 -34169.50291293
entropy T*S EENTRO = -0.02897136
eigenvalues EBANDS = -2578.91429647
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.21898459 eV
energy without entropy = -444.19001323 energy(sigma->0) = -444.20932747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.5081114E-03 (-0.5231110E-04)
number of electron 325.9999982 magnetization
augmentation part 9.1596569 magnetization
Broyden mixing:
rms(total) = 0.16359E-01 rms(broyden)= 0.16072E-01
rms(prec ) = 0.18155E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1073
2.8917 2.0956 2.0956 1.3256 1.3256 1.0899 1.0899 0.6291 0.6291 0.9083
0.9083 0.7486 0.7486 0.4887 0.3714 0.3714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22460.08275928
-Hartree energ DENC = -37167.50279182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27752084
PAW double counting = 34835.77603145 -34166.20719685
entropy T*S EENTRO = -0.03451433
eigenvalues EBANDS = -2578.49317548
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.21949270 eV
energy without entropy = -444.18497837 energy(sigma->0) = -444.20798792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.6911497E-03 (-0.1558775E-04)
number of electron 325.9999982 magnetization
augmentation part 9.1513179 magnetization
Broyden mixing:
rms(total) = 0.47966E-02 rms(broyden)= 0.45984E-02
rms(prec ) = 0.55215E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2267
3.8255 2.5535 2.5535 1.2293 1.2293 1.2455 1.2455 1.2342 0.6296 0.6296
0.9017 0.9017 0.7214 0.7214 0.3714 0.3714 0.4895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22460.08275928
-Hartree energ DENC = -37167.76198673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28627737
PAW double counting = 34841.96666274 -34172.40518206
entropy T*S EENTRO = -0.03134453
eigenvalues EBANDS = -2578.23924413
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.22018385 eV
energy without entropy = -444.18883932 energy(sigma->0) = -444.20973567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.2438920E-02 (-0.7008008E-04)
number of electron 325.9999982 magnetization
augmentation part 9.1549131 magnetization
Broyden mixing:
rms(total) = 0.81847E-02 rms(broyden)= 0.81476E-02
rms(prec ) = 0.90419E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1858
3.7296 2.7827 2.2196 1.4502 1.2421 1.2421 1.1902 1.1902 0.6294 0.6294
0.8651 0.8651 0.7651 0.7651 0.3714 0.3714 0.4900 0.5459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22460.08275928
-Hartree energ DENC = -37169.05588357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30621046
PAW double counting = 34846.57665712 -34177.02456326
entropy T*S EENTRO = -0.03275190
eigenvalues EBANDS = -2576.95692510
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.22262277 eV
energy without entropy = -444.18987087 energy(sigma->0) = -444.21170547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.4453722E-04 (-0.1101050E-04)
number of electron 325.9999982 magnetization
augmentation part 9.1555148 magnetization
Broyden mixing:
rms(total) = 0.74157E-02 rms(broyden)= 0.74152E-02
rms(prec ) = 0.81793E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1836
4.1474 2.7138 2.3107 1.3144 1.3144 1.2866 1.0060 1.0060 1.1089 0.6291
0.6291 0.8338 0.8338 0.8299 0.3714 0.3714 0.4895 0.6461 0.6461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22460.08275928
-Hartree energ DENC = -37169.08612880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30250931
PAW double counting = 34844.50300754 -34174.94991635
entropy T*S EENTRO = -0.03266669
eigenvalues EBANDS = -2576.92410581
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.22266731 eV
energy without entropy = -444.19000062 energy(sigma->0) = -444.21177841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) :-0.2319245E-03 (-0.4054377E-05)
number of electron 325.9999982 magnetization
augmentation part 9.1516326 magnetization
Broyden mixing:
rms(total) = 0.29675E-02 rms(broyden)= 0.28381E-02
rms(prec ) = 0.31567E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2408
4.8218 2.7776 2.0028 2.0028 1.3576 1.3576 1.0534 1.0534 1.0016 1.0016
0.6296 0.6296 0.9137 0.9137 0.3714 0.3714 0.6707 0.6707 0.4895 0.7258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22460.08275928
-Hartree energ DENC = -37169.27257549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30762614
PAW double counting = 34849.69292682 -34180.14155767
entropy T*S EENTRO = -0.03125294
eigenvalues EBANDS = -2576.74269957
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.22289923 eV
energy without entropy = -444.19164629 energy(sigma->0) = -444.21248158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.3033137E-03 (-0.5856597E-05)
number of electron 325.9999982 magnetization
augmentation part 9.1514978 magnetization
Broyden mixing:
rms(total) = 0.27361E-02 rms(broyden)= 0.27268E-02
rms(prec ) = 0.30070E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2646
5.2015 2.7704 2.1937 2.1937 1.3202 1.3202 1.0426 1.0426 1.0680 1.0680
0.6296 0.6296 0.3714 0.3714 0.4896 0.8976 0.8976 0.8220 0.8220 0.7024
0.7024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22460.08275928
-Hartree energ DENC = -37169.40016376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30610373
PAW double counting = 34851.35100528 -34181.79832897
entropy T*S EENTRO = -0.03122761
eigenvalues EBANDS = -2576.61522470
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.22320254 eV
energy without entropy = -444.19197493 energy(sigma->0) = -444.21279334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1224
total energy-change (2. order) :-0.8988435E-04 (-0.1679095E-05)
number of electron 325.9999982 magnetization
augmentation part 9.1510102 magnetization
Broyden mixing:
rms(total) = 0.34264E-02 rms(broyden)= 0.34235E-02
rms(prec ) = 0.37807E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3191
5.9977 2.7075 2.4694 2.4694 1.2854 1.2854 1.3171 1.3171 1.0078 1.0078
0.6295 0.6295 0.8963 0.8963 0.9022 0.9022 0.3714 0.3714 0.4895 0.7197
0.6741 0.6741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22460.08275928
-Hartree energ DENC = -37169.44173662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30498794
PAW double counting = 34851.13396006 -34181.58035369
entropy T*S EENTRO = -0.03110485
eigenvalues EBANDS = -2576.57367875
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.22329243 eV
energy without entropy = -444.19218758 energy(sigma->0) = -444.21292415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) :-0.4654118E-04 (-0.9870666E-06)
number of electron 325.9999982 magnetization
augmentation part 9.1520360 magnetization
Broyden mixing:
rms(total) = 0.13273E-02 rms(broyden)= 0.13114E-02
rms(prec ) = 0.14199E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3230
6.2228 2.9351 2.3073 2.3073 1.6275 1.3121 1.3121 1.0017 1.0017 1.2322
1.0268 1.0268 0.6295 0.6295 0.8786 0.8786 0.3714 0.3714 0.4895 0.7682
0.7682 0.6649 0.6649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22460.08275928
-Hartree energ DENC = -37169.47370873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30299993
PAW double counting = 34850.01655477 -34180.46169354
entropy T*S EENTRO = -0.03149633
eigenvalues EBANDS = -2576.54062856
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.22333897 eV
energy without entropy = -444.19184264 energy(sigma->0) = -444.21284019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) :-0.3020206E-04 (-0.4713762E-06)
number of electron 325.9999982 magnetization
augmentation part 9.1529345 magnetization
Broyden mixing:
rms(total) = 0.11109E-02 rms(broyden)= 0.10849E-02
rms(prec ) = 0.11910E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3701
6.6127 2.8482 2.4782 2.3336 2.3336 1.3435 1.3435 1.0628 1.0628 1.1999
1.1999 0.6295 0.6295 0.9677 0.9677 0.9470 0.3714 0.3714 0.8158 0.8158
0.4895 0.6798 0.6798 0.6987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22460.08275928
-Hartree energ DENC = -37169.48400931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30175249
PAW double counting = 34848.65785086 -34179.10249695
entropy T*S EENTRO = -0.03181131
eigenvalues EBANDS = -2576.52928843
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.22336917 eV
energy without entropy = -444.19155787 energy(sigma->0) = -444.21276540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.2901106E-04 (-0.2481776E-06)
number of electron 325.9999982 magnetization
augmentation part 9.1526530 magnetization
Broyden mixing:
rms(total) = 0.43279E-03 rms(broyden)= 0.43188E-03
rms(prec ) = 0.47149E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3913
7.0354 2.8851 2.8851 2.2367 2.2367 1.4116 1.4116 1.0431 1.0431 1.1823
1.1823 1.0772 1.0772 0.6295 0.6295 0.3714 0.3714 0.4895 0.9037 0.9037
0.8386 0.8386 0.7497 0.6752 0.6752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22460.08275928
-Hartree energ DENC = -37169.51167796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30187079
PAW double counting = 34848.15616656 -34178.60064765
entropy T*S EENTRO = -0.03169111
eigenvalues EBANDS = -2576.50205230
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.22339818 eV
energy without entropy = -444.19170708 energy(sigma->0) = -444.21283448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.1720715E-04 (-0.1381695E-06)
number of electron 325.9999982 magnetization
augmentation part 9.1529576 magnetization
Broyden mixing:
rms(total) = 0.88876E-03 rms(broyden)= 0.88687E-03
rms(prec ) = 0.99107E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3915
7.0975 3.4472 2.6096 2.2525 2.2525 1.4222 1.4222 1.2165 1.2165 1.1565
1.1565 1.0671 1.0671 0.6295 0.6295 0.9305 0.9305 0.3714 0.3714 0.8185
0.8185 0.4895 0.6752 0.6752 0.7505 0.7039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22460.08275928
-Hartree energ DENC = -37169.52010404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30103236
PAW double counting = 34847.25565224 -34177.69961471
entropy T*S EENTRO = -0.03179864
eigenvalues EBANDS = -2576.49321608
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.22341539 eV
energy without entropy = -444.19161675 energy(sigma->0) = -444.21281584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.5541373E-05 (-0.1187857E-06)
number of electron 325.9999982 magnetization
augmentation part 9.1529576 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22460.08275928
-Hartree energ DENC = -37169.51897746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30070871
PAW double counting = 34846.91569929 -34177.35957921
entropy T*S EENTRO = -0.03170375
eigenvalues EBANDS = -2576.49420200
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.22342093 eV
energy without entropy = -444.19171718 energy(sigma->0) = -444.21285302
--------------------------------------------------------------------------------------------------------
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 -89.7119 2 -89.7395 3 -89.7084 4 -89.7140 5 -89.8367
6 -89.8551 7 -89.5758 8 -90.0539 9 -89.5759 10 -90.0468
11 -90.3878 12 -89.6801 13 -89.7195 14 -89.6916 15 -89.7616
16 -89.8245 17 -89.8137 18 -89.6888 19 -90.0479 20 -89.6973
21 -90.0559 22 -89.7048 23 -89.7536 24 -89.7096 25 -89.7130
26 -89.9568 27 -89.8439 28 -89.5462 29 -90.0573 30 -89.5728
31 -90.0468 32 -89.6886 33 -89.7165 34 -89.6874 35 -89.7578
36 -89.7711 37 -89.9202 38 -89.7065 39 -90.0420 40 -89.7185
41 -90.0534 42 -90.3068 43 -76.5211 44 -76.6617 45 -76.8407
46 -76.8448 47 -76.5908 48 -76.3602 49 -76.8416 50 -76.8434
51 -76.3479 52 -76.6175 53 -76.8357 54 -76.8428 55 -76.6494
56 -76.4561 57 -76.8469 58 -76.8369 59 -39.8470 60 -40.1505
61 -40.1821 62 -39.8095 63 -40.3324 64 -40.1812 65 -40.1523
66 -40.1757 67 -39.7741 68 -40.1569 69 -40.1784 70 -39.8079
71 -40.1789 72 -40.1470 73 -37.8251 74 -68.0261 75 -80.6333
76 -80.4178 77 -80.4194 78 -80.8804 79 -79.3256 80 -78.8887
E-fermi : -0.7358 XC(G=0): -5.5523 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1591 2.00000
2 -24.9685 2.00000
3 -24.4725 2.00000
4 -24.4146 2.00000
5 -22.9668 2.00000
6 -21.5802 2.00000
7 -21.5369 2.00000
8 -21.4427 2.00000
9 -21.0498 2.00000
10 -21.0495 2.00000
11 -21.0466 2.00000
12 -21.0435 2.00000
13 -20.8630 2.00000
14 -20.8442 2.00000
15 -20.7100 2.00000
16 -20.6892 2.00000
17 -20.6127 2.00000
18 -20.6109 2.00000
19 -20.5949 2.00000
20 -20.5498 2.00000
21 -20.4934 2.00000
22 -20.2876 2.00000
23 -16.0513 2.00000
24 -12.2212 2.00000
25 -11.5436 2.00000
26 -11.2239 2.00000
27 -11.1467 2.00000
28 -10.8049 2.00000
29 -10.7947 2.00000
30 -10.5942 2.00000
31 -10.4838 2.00000
32 -10.3053 2.00000
33 -10.2719 2.00000
34 -10.1776 2.00000
35 -10.1612 2.00000
36 -10.0788 2.00000
37 -10.0562 2.00000
38 -9.9383 2.00000
39 -9.9151 2.00000
40 -9.8962 2.00000
41 -9.5877 2.00000
42 -9.5478 2.00000
43 -9.4956 2.00000
44 -9.4846 2.00000
45 -9.3561 2.00000
46 -9.2194 2.00000
47 -9.1485 2.00000
48 -9.0274 2.00000
49 -8.9388 2.00000
50 -8.7470 2.00000
51 -8.7071 2.00000
52 -8.5720 2.00000
53 -8.5337 2.00000
54 -8.3323 2.00000
55 -8.2050 2.00000
56 -8.0131 2.00000
57 -7.9483 2.00000
58 -7.8287 2.00000
59 -7.6753 2.00000
60 -7.6559 2.00000
61 -7.5443 2.00000
62 -7.5025 2.00000
63 -7.4388 2.00000
64 -7.4227 2.00000
65 -7.0093 2.00000
66 -6.9478 2.00000
67 -6.9360 2.00000
68 -6.8879 2.00000
69 -6.8484 2.00000
70 -6.8031 2.00000
71 -6.7626 2.00000
72 -6.7211 2.00000
73 -6.6610 2.00000
74 -6.6429 2.00000
75 -6.5904 2.00000
76 -6.5145 2.00000
77 -6.3863 2.00000
78 -6.2469 2.00000
79 -6.1743 2.00000
80 -6.1048 2.00000
81 -5.8866 2.00000
82 -5.7381 2.00000
83 -5.6778 2.00000
84 -5.6391 2.00000
85 -5.5914 2.00000
86 -5.5704 2.00000
87 -5.5228 2.00000
88 -5.5106 2.00000
89 -5.4321 2.00000
90 -5.4134 2.00000
91 -5.3887 2.00000
92 -5.2299 2.00000
93 -5.2229 2.00000
94 -5.0778 2.00000
95 -5.0189 2.00000
96 -4.9351 2.00000
97 -4.8740 2.00000
98 -4.8652 2.00000
99 -4.8597 2.00000
100 -4.8269 2.00000
101 -4.7419 2.00000
102 -4.6565 2.00000
103 -4.6432 2.00000
104 -4.5855 2.00000
105 -4.5724 2.00000
106 -4.5521 2.00000
107 -4.5065 2.00000
108 -4.4960 2.00000
109 -4.4440 2.00000
110 -4.3992 2.00000
111 -4.3974 2.00000
112 -4.3568 2.00000
113 -4.3037 2.00000
114 -4.2826 2.00000
115 -4.2691 2.00000
116 -4.2342 2.00000
117 -4.0980 2.00000
118 -4.0646 2.00000
119 -3.9840 2.00000
120 -3.9780 2.00000
121 -3.9384 2.00000
122 -3.9318 2.00000
123 -3.8542 2.00000
124 -3.6251 2.00000
125 -3.5981 2.00000
126 -3.5827 2.00000
127 -3.5645 2.00000
128 -3.4738 2.00000
129 -3.4486 2.00000
130 -3.4038 2.00000
131 -3.3650 2.00000
132 -3.3461 2.00000
133 -3.3156 2.00000
134 -3.3087 2.00000
135 -3.1989 2.00000
136 -3.0531 2.00000
137 -3.0127 2.00000
138 -2.5179 2.00000
139 -2.4919 2.00000
140 -2.4187 2.00000
141 -2.3243 2.00000
142 -2.2908 2.00000
143 -2.1910 2.00000
144 -2.1900 2.00000
145 -2.1778 2.00000
146 -2.1532 2.00000
147 -2.1082 2.00000
148 -2.1052 2.00000
149 -2.0813 2.00000
150 -2.0287 2.00000
151 -1.9844 2.00000
152 -1.9312 2.00000
153 -1.9184 2.00000
154 -1.8275 2.00000
155 -1.8094 2.00000
156 -1.6886 2.00000
157 -1.6413 2.00000
158 -1.5996 2.00000
159 -1.5114 2.00000
160 -1.3129 2.00035
161 -1.0606 2.04392
162 -0.8371 1.74723
163 -0.6840 0.57716
164 -0.5202 -0.06287
165 0.4459 -0.00000
166 0.7673 -0.00000
167 0.7718 -0.00000
168 0.8412 -0.00000
169 0.8429 -0.00000
170 0.8492 -0.00000
171 1.0207 -0.00000
172 1.0461 -0.00000
173 1.0834 -0.00000
174 1.1337 -0.00000
175 1.1926 -0.00000
176 1.3447 -0.00000
177 1.3598 -0.00000
178 1.5053 -0.00000
179 1.6926 -0.00000
180 1.7163 -0.00000
181 1.8351 -0.00000
182 1.8379 -0.00000
183 2.2006 -0.00000
184 2.2147 -0.00000
185 2.2816 -0.00000
186 2.3592 -0.00000
187 2.3699 -0.00000
188 2.4126 -0.00000
189 2.5340 -0.00000
190 2.5782 -0.00000
191 2.6008 -0.00000
192 2.6228 -0.00000
193 2.6494 -0.00000
194 2.6854 -0.00000
195 2.6884 -0.00000
196 2.9456 -0.00000
197 2.9523 -0.00000
198 3.0219 -0.00000
199 3.1182 -0.00000
200 3.2840 -0.00000
201 3.3118 -0.00000
202 3.3181 -0.00000
203 3.3317 -0.00000
204 3.3429 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1579 2.00000
2 -24.9685 2.00000
3 -24.4719 2.00000
4 -24.4140 2.00000
5 -22.9666 2.00000
6 -21.4234 2.00000
7 -21.4213 2.00000
8 -21.3904 2.00000
9 -21.3881 2.00000
10 -21.2853 2.00000
11 -21.2517 2.00000
12 -20.7312 2.00000
13 -20.7295 2.00000
14 -20.6989 2.00000
15 -20.6911 2.00000
16 -20.6889 2.00000
17 -20.6881 2.00000
18 -20.6402 2.00000
19 -20.5819 2.00000
20 -20.4985 2.00000
21 -20.4633 2.00000
22 -20.4255 2.00000
23 -16.0507 2.00000
24 -11.6940 2.00000
25 -11.6866 2.00000
26 -11.0756 2.00000
27 -11.0520 2.00000
28 -10.8430 2.00000
29 -10.8011 2.00000
30 -10.6897 2.00000
31 -10.6773 2.00000
32 -10.6045 2.00000
33 -10.4912 2.00000
34 -10.4238 2.00000
35 -10.3728 2.00000
36 -10.2144 2.00000
37 -10.1634 2.00000
38 -10.1479 2.00000
39 -10.1038 2.00000
40 -9.6242 2.00000
41 -9.5942 2.00000
42 -9.5401 2.00000
43 -9.4639 2.00000
44 -9.4221 2.00000
45 -9.3332 2.00000
46 -9.2625 2.00000
47 -9.2588 2.00000
48 -9.2023 2.00000
49 -9.1627 2.00000
50 -8.5749 2.00000
51 -8.5399 2.00000
52 -8.5139 2.00000
53 -8.3174 2.00000
54 -8.3140 2.00000
55 -8.2315 2.00000
56 -8.1420 2.00000
57 -7.9274 2.00000
58 -7.8462 2.00000
59 -7.6478 2.00000
60 -7.4102 2.00000
61 -7.4005 2.00000
62 -7.3467 2.00000
63 -7.3255 2.00000
64 -7.2179 2.00000
65 -7.2063 2.00000
66 -6.9941 2.00000
67 -6.8808 2.00000
68 -6.8049 2.00000
69 -6.7409 2.00000
70 -6.6855 2.00000
71 -6.5679 2.00000
72 -6.4975 2.00000
73 -6.4847 2.00000
74 -6.3739 2.00000
75 -6.2314 2.00000
76 -5.9661 2.00000
77 -5.8974 2.00000
78 -5.8548 2.00000
79 -5.8118 2.00000
80 -5.7607 2.00000
81 -5.7378 2.00000
82 -5.6945 2.00000
83 -5.6400 2.00000
84 -5.5530 2.00000
85 -5.5255 2.00000
86 -5.4663 2.00000
87 -5.4165 2.00000
88 -5.3800 2.00000
89 -5.3230 2.00000
90 -5.3029 2.00000
91 -5.2603 2.00000
92 -5.2412 2.00000
93 -5.2084 2.00000
94 -5.1532 2.00000
95 -5.1126 2.00000
96 -5.0579 2.00000
97 -5.0134 2.00000
98 -4.8722 2.00000
99 -4.8648 2.00000
100 -4.8408 2.00000
101 -4.8225 2.00000
102 -4.7832 2.00000
103 -4.7710 2.00000
104 -4.7498 2.00000
105 -4.7087 2.00000
106 -4.6753 2.00000
107 -4.5563 2.00000
108 -4.5405 2.00000
109 -4.5106 2.00000
110 -4.4274 2.00000
111 -4.4254 2.00000
112 -4.3834 2.00000
113 -4.3492 2.00000
114 -4.3223 2.00000
115 -4.2236 2.00000
116 -4.1980 2.00000
117 -4.1647 2.00000
118 -4.1423 2.00000
119 -4.0768 2.00000
120 -4.0463 2.00000
121 -3.9410 2.00000
122 -3.9175 2.00000
123 -3.8360 2.00000
124 -3.8087 2.00000
125 -3.7633 2.00000
126 -3.7073 2.00000
127 -3.6910 2.00000
128 -3.6713 2.00000
129 -3.5494 2.00000
130 -3.5043 2.00000
131 -3.4521 2.00000
132 -3.3374 2.00000
133 -3.2887 2.00000
134 -3.2375 2.00000
135 -3.2028 2.00000
136 -3.1723 2.00000
137 -3.1176 2.00000
138 -3.1087 2.00000
139 -2.9615 2.00000
140 -2.9433 2.00000
141 -2.9336 2.00000
142 -2.8868 2.00000
143 -2.7639 2.00000
144 -2.7314 2.00000
145 -2.5569 2.00000
146 -2.4813 2.00000
147 -2.2880 2.00000
148 -2.1968 2.00000
149 -2.1925 2.00000
150 -2.0795 2.00000
151 -2.0782 2.00000
152 -2.0298 2.00000
153 -2.0207 2.00000
154 -1.9158 2.00000
155 -1.9042 2.00000
156 -1.9004 2.00000
157 -1.7910 2.00000
158 -1.7862 2.00000
159 -1.7393 2.00000
160 -1.7077 2.00000
161 -1.6410 2.00000
162 -1.5683 2.00000
163 -1.5332 2.00000
164 -0.6831 0.57065
165 0.5109 -0.00000
166 0.5217 -0.00000
167 0.9838 -0.00000
168 0.9863 -0.00000
169 1.6834 -0.00000
170 1.7072 -0.00000
171 1.7495 -0.00000
172 1.7528 -0.00000
173 1.7703 -0.00000
174 1.7893 -0.00000
175 1.9236 -0.00000
176 1.9348 -0.00000
177 2.1261 -0.00000
178 2.1365 -0.00000
179 2.3335 -0.00000
180 2.3374 -0.00000
181 2.3914 -0.00000
182 2.4046 -0.00000
183 2.5025 -0.00000
184 2.5110 -0.00000
185 2.5190 -0.00000
186 2.5309 -0.00000
187 2.5484 -0.00000
188 2.5604 -0.00000
189 2.7384 -0.00000
190 2.7445 -0.00000
191 2.7746 -0.00000
192 2.7862 -0.00000
193 2.9409 -0.00000
194 2.9742 -0.00000
195 3.4700 -0.00000
196 3.4786 -0.00000
197 3.5556 -0.00000
198 3.5625 -0.00000
199 3.6327 -0.00000
200 3.6373 -0.00000
201 3.6567 -0.00000
202 3.6613 -0.00000
203 3.7553 -0.00000
204 3.7713 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.1584 2.00000
2 -24.9679 2.00000
3 -24.4722 2.00000
4 -24.4142 2.00000
5 -22.9665 2.00000
6 -21.5635 2.00000
7 -21.5545 2.00000
8 -21.4424 2.00000
9 -21.0494 2.00000
10 -21.0490 2.00000
11 -21.0470 2.00000
12 -21.0437 2.00000
13 -20.8629 2.00000
14 -20.8441 2.00000
15 -20.7141 2.00000
16 -20.6885 2.00000
17 -20.6105 2.00000
18 -20.5950 2.00000
19 -20.5889 2.00000
20 -20.5701 2.00000
21 -20.4879 2.00000
22 -20.2903 2.00000
23 -16.0512 2.00000
24 -11.9709 2.00000
25 -11.9424 2.00000
26 -11.3308 2.00000
27 -11.2943 2.00000
28 -10.6957 2.00000
29 -10.6412 2.00000
30 -10.3296 2.00000
31 -10.2407 2.00000
32 -10.1957 2.00000
33 -10.1931 2.00000
34 -10.1278 2.00000
35 -10.0615 2.00000
36 -10.0253 2.00000
37 -10.0117 2.00000
38 -9.9907 2.00000
39 -9.9481 2.00000
40 -9.9259 2.00000
41 -9.9068 2.00000
42 -9.6078 2.00000
43 -9.5690 2.00000
44 -9.5161 2.00000
45 -9.5062 2.00000
46 -9.2184 2.00000
47 -9.1947 2.00000
48 -9.1544 2.00000
49 -9.0976 2.00000
50 -8.7180 2.00000
51 -8.6545 2.00000
52 -8.6376 2.00000
53 -8.6101 2.00000
54 -8.2197 2.00000
55 -8.1416 2.00000
56 -8.1319 2.00000
57 -8.1240 2.00000
58 -7.9368 2.00000
59 -7.7366 2.00000
60 -7.5881 2.00000
61 -7.5767 2.00000
62 -7.4196 2.00000
63 -7.3216 2.00000
64 -6.9771 2.00000
65 -6.9169 2.00000
66 -6.8642 2.00000
67 -6.8262 2.00000
68 -6.8026 2.00000
69 -6.7390 2.00000
70 -6.7182 2.00000
71 -6.7064 2.00000
72 -6.7002 2.00000
73 -6.6835 2.00000
74 -6.6390 2.00000
75 -6.6065 2.00000
76 -6.4756 2.00000
77 -6.4498 2.00000
78 -6.2728 2.00000
79 -6.2006 2.00000
80 -6.0767 2.00000
81 -6.0111 2.00000
82 -5.9040 2.00000
83 -5.7733 2.00000
84 -5.6712 2.00000
85 -5.5300 2.00000
86 -5.4891 2.00000
87 -5.4547 2.00000
88 -5.4308 2.00000
89 -5.3961 2.00000
90 -5.3159 2.00000
91 -5.2916 2.00000
92 -5.2880 2.00000
93 -5.2856 2.00000
94 -5.2748 2.00000
95 -5.2367 2.00000
96 -5.1863 2.00000
97 -5.0995 2.00000
98 -4.9892 2.00000
99 -4.9321 2.00000
100 -4.8489 2.00000
101 -4.7910 2.00000
102 -4.7595 2.00000
103 -4.6706 2.00000
104 -4.6608 2.00000
105 -4.6333 2.00000
106 -4.6143 2.00000
107 -4.5074 2.00000
108 -4.4908 2.00000
109 -4.4607 2.00000
110 -4.4438 2.00000
111 -4.3920 2.00000
112 -4.3391 2.00000
113 -4.3180 2.00000
114 -4.2857 2.00000
115 -4.1982 2.00000
116 -4.1727 2.00000
117 -4.1516 2.00000
118 -4.1323 2.00000
119 -4.0793 2.00000
120 -4.0370 2.00000
121 -3.8430 2.00000
122 -3.7794 2.00000
123 -3.5096 2.00000
124 -3.4825 2.00000
125 -3.4581 2.00000
126 -3.4470 2.00000
127 -3.4327 2.00000
128 -3.3237 2.00000
129 -3.3039 2.00000
130 -3.2931 2.00000
131 -3.2893 2.00000
132 -3.2706 2.00000
133 -3.2254 2.00000
134 -3.2040 2.00000
135 -3.0158 2.00000
136 -3.0002 2.00000
137 -2.8350 2.00000
138 -2.8077 2.00000
139 -2.6815 2.00000
140 -2.6260 2.00000
141 -2.5624 2.00000
142 -2.5579 2.00000
143 -2.5182 2.00000
144 -2.4927 2.00000
145 -2.2840 2.00000
146 -2.1423 2.00000
147 -2.0955 2.00000
148 -2.0584 2.00000
149 -2.0446 2.00000
150 -1.9465 2.00000
151 -1.9209 2.00000
152 -1.9172 2.00000
153 -1.8415 2.00000
154 -1.8366 2.00000
155 -1.6513 2.00000
156 -1.5215 2.00000
157 -1.5098 2.00000
158 -1.4546 2.00000
159 -1.4380 2.00001
160 -1.1177 2.02118
161 -1.1049 2.02549
162 -0.9324 2.04649
163 -0.8674 1.88872
164 -0.6829 0.56939
165 0.4911 -0.00000
166 0.5454 -0.00000
167 1.0930 -0.00000
168 1.1050 -0.00000
169 1.1225 -0.00000
170 1.1323 -0.00000
171 1.1997 -0.00000
172 1.2138 -0.00000
173 1.2257 -0.00000
174 1.2347 -0.00000
175 1.2545 -0.00000
176 1.2647 -0.00000
177 1.3046 -0.00000
178 1.3475 -0.00000
179 1.6442 -0.00000
180 1.6593 -0.00000
181 1.7913 -0.00000
182 1.8416 -0.00000
183 1.8924 -0.00000
184 1.9483 -0.00000
185 1.9832 -0.00000
186 2.0115 -0.00000
187 2.1141 -0.00000
188 2.1328 -0.00000
189 2.2330 -0.00000
190 2.2501 -0.00000
191 2.4956 -0.00000
192 2.6023 -0.00000
193 2.6139 -0.00000
194 2.6225 -0.00000
195 2.6594 -0.00000
196 2.6900 -0.00000
197 2.7448 -0.00000
198 2.7894 -0.00000
199 3.0236 -0.00000
200 3.1037 -0.00000
201 3.2147 -0.00000
202 3.2853 -0.00000
203 3.2935 -0.00000
204 3.3093 -0.00000
k-point 4 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.1580 2.00000
2 -24.9690 2.00000
3 -24.4721 2.00000
4 -24.4139 2.00000
5 -22.9667 2.00000
6 -21.4106 2.00000
7 -21.4080 2.00000
8 -21.4053 2.00000
9 -21.4023 2.00000
10 -21.2855 2.00000
11 -21.2519 2.00000
12 -20.7177 2.00000
13 -20.7157 2.00000
14 -20.7040 2.00000
15 -20.7028 2.00000
16 -20.7009 2.00000
17 -20.6885 2.00000
18 -20.6430 2.00000
19 -20.5761 2.00000
20 -20.4899 2.00000
21 -20.4650 2.00000
22 -20.4317 2.00000
23 -16.0507 2.00000
24 -11.4630 2.00000
25 -11.4547 2.00000
26 -11.4405 2.00000
27 -11.4253 2.00000
28 -10.9094 2.00000
29 -10.9017 2.00000
30 -10.8714 2.00000
31 -10.8515 2.00000
32 -10.4310 2.00000
33 -10.3502 2.00000
34 -10.2882 2.00000
35 -10.2809 2.00000
36 -9.9792 2.00000
37 -9.7640 2.00000
38 -9.7299 2.00000
39 -9.7125 2.00000
40 -9.7041 2.00000
41 -9.7013 2.00000
42 -9.6691 2.00000
43 -9.6617 2.00000
44 -9.3880 2.00000
45 -9.3661 2.00000
46 -9.3012 2.00000
47 -9.2863 2.00000
48 -9.2601 2.00000
49 -9.2248 2.00000
50 -9.1289 2.00000
51 -9.0871 2.00000
52 -8.5378 2.00000
53 -8.1459 2.00000
54 -8.0900 2.00000
55 -8.0858 2.00000
56 -8.0797 2.00000
57 -8.0650 2.00000
58 -8.0181 2.00000
59 -7.7912 2.00000
60 -7.6565 2.00000
61 -7.4299 2.00000
62 -7.0400 2.00000
63 -6.9522 2.00000
64 -6.9034 2.00000
65 -6.8584 2.00000
66 -6.8551 2.00000
67 -6.8083 2.00000
68 -6.7678 2.00000
69 -6.7396 2.00000
70 -6.7034 2.00000
71 -6.6454 2.00000
72 -6.6162 2.00000
73 -6.5826 2.00000
74 -6.3820 2.00000
75 -6.3316 2.00000
76 -6.3207 2.00000
77 -6.2405 2.00000
78 -5.9668 2.00000
79 -5.8867 2.00000
80 -5.8404 2.00000
81 -5.7496 2.00000
82 -5.6295 2.00000
83 -5.5970 2.00000
84 -5.5429 2.00000
85 -5.4990 2.00000
86 -5.4789 2.00000
87 -5.4084 2.00000
88 -5.3964 2.00000
89 -5.3762 2.00000
90 -5.3232 2.00000
91 -5.2422 2.00000
92 -5.1707 2.00000
93 -5.1129 2.00000
94 -5.0620 2.00000
95 -5.0514 2.00000
96 -5.0395 2.00000
97 -4.9973 2.00000
98 -4.9826 2.00000
99 -4.9626 2.00000
100 -4.9455 2.00000
101 -4.8855 2.00000
102 -4.8266 2.00000
103 -4.7333 2.00000
104 -4.7116 2.00000
105 -4.6927 2.00000
106 -4.6031 2.00000
107 -4.5667 2.00000
108 -4.5038 2.00000
109 -4.4450 2.00000
110 -4.2916 2.00000
111 -4.2046 2.00000
112 -4.2038 2.00000
113 -4.1986 2.00000
114 -4.1913 2.00000
115 -4.1182 2.00000
116 -4.0519 2.00000
117 -4.0152 2.00000
118 -3.9747 2.00000
119 -3.9374 2.00000
120 -3.9301 2.00000
121 -3.9043 2.00000
122 -3.8763 2.00000
123 -3.8682 2.00000
124 -3.8476 2.00000
125 -3.8104 2.00000
126 -3.8008 2.00000
127 -3.7253 2.00000
128 -3.7106 2.00000
129 -3.6589 2.00000
130 -3.6174 2.00000
131 -3.5039 2.00000
132 -3.4944 2.00000
133 -3.4566 2.00000
134 -3.4277 2.00000
135 -3.3745 2.00000
136 -3.2594 2.00000
137 -3.1660 2.00000
138 -3.1238 2.00000
139 -3.0926 2.00000
140 -3.0850 2.00000
141 -2.8084 2.00000
142 -2.8012 2.00000
143 -2.7445 2.00000
144 -2.7335 2.00000
145 -2.4009 2.00000
146 -2.3604 2.00000
147 -2.3528 2.00000
148 -2.3061 2.00000
149 -2.2858 2.00000
150 -2.2791 2.00000
151 -2.2677 2.00000
152 -2.2375 2.00000
153 -2.2204 2.00000
154 -1.9163 2.00000
155 -1.8143 2.00000
156 -1.7680 2.00000
157 -1.7081 2.00000
158 -1.6939 2.00000
159 -1.6567 2.00000
160 -1.6088 2.00000
161 -1.5737 2.00000
162 -1.5615 2.00000
163 -1.5352 2.00000
164 -0.6833 0.57228
165 1.2813 -0.00000
166 1.2845 -0.00000
167 1.2942 -0.00000
168 1.2965 -0.00000
169 1.3773 -0.00000
170 1.3904 -0.00000
171 1.4082 -0.00000
172 1.4133 -0.00000
173 1.4629 -0.00000
174 1.4753 -0.00000
175 1.5207 -0.00000
176 1.5222 -0.00000
177 1.9028 -0.00000
178 1.9150 -0.00000
179 1.9253 -0.00000
180 1.9321 -0.00000
181 2.2715 -0.00000
182 2.2748 -0.00000
183 2.2894 -0.00000
184 2.2996 -0.00000
185 2.8021 -0.00000
186 2.8089 -0.00000
187 2.8378 -0.00000
188 2.8538 -0.00000
189 2.9079 -0.00000
190 2.9231 -0.00000
191 2.9806 -0.00000
192 3.0317 -0.00000
193 3.2732 -0.00000
194 3.2804 -0.00000
195 3.2824 -0.00000
196 3.2891 -0.00000
197 3.4497 -0.00000
198 3.4765 -0.00000
199 3.4803 -0.00000
200 3.5108 -0.00000
201 3.8929 -0.00000
202 3.9047 -0.00000
203 3.9302 -0.00000
204 3.9369 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.177 26.760 0.001 0.001 0.000 0.003 0.002 0.000
26.760 37.345 0.002 0.002 0.000 0.004 0.003 0.000
0.001 0.002 4.293 -0.000 -0.000 8.005 -0.001 -0.000
0.001 0.002 -0.000 4.293 -0.000 -0.001 8.005 -0.000
0.000 0.000 -0.000 -0.000 4.293 -0.000 -0.000 8.005
0.003 0.004 8.005 -0.001 -0.000 14.938 -0.001 -0.000
0.002 0.003 -0.001 8.005 -0.000 -0.001 14.938 -0.000
0.000 0.000 -0.000 -0.000 8.005 -0.000 -0.000 14.938
total augmentation occupancy for first ion, spin component: 1
5.512 -2.053 -0.005 0.023 -0.000 0.005 -0.006 0.000
-2.053 0.878 -0.014 -0.029 0.000 0.001 0.006 -0.000
-0.005 -0.014 2.974 0.005 0.008 -0.664 0.003 -0.003
0.023 -0.029 0.005 2.886 0.006 0.003 -0.646 -0.002
-0.000 0.000 0.008 0.006 2.856 -0.003 -0.002 -0.633
0.005 0.001 -0.664 0.003 -0.003 0.157 -0.001 0.001
-0.006 0.006 0.003 -0.646 -0.002 -0.001 0.152 0.000
0.000 -0.000 -0.003 -0.002 -0.633 0.001 0.000 0.149
------------------------ 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 28408.83613-33876.55003 27927.73114 132.81587 -129.83237 -101.40505
Hartree 32847.33463-27594.31655 31916.40660 115.55384 -132.49863 -69.10571
E(xc) -1327.81368 -1329.24532 -1327.27519 0.14837 -0.04744 -0.14726
Local -65509.14035 57196.04718-64069.69146 -264.72819 270.11443 152.91403
n-local 894.55429 907.92041 910.34559 -3.40402 3.09416 1.23632
augment -24.76162 -18.39526 -26.46623 1.86618 -1.73100 4.17639
Kinetic 4562.48567 4552.05188 4504.23924 17.69663 -10.41256 11.21487
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.9482815 -17.9310330 -20.1536532 -0.0513204 -1.3134000 -1.1164157
in kB -3.0076318 -13.6590934 -15.3521903 -0.0390937 -1.0004919 -0.8504377
external PRESSURE = -10.6729718 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
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
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.188E+00 0.141E+03 0.271E+01 0.171E+00 -.142E+03 -.314E+01 0.131E-01 0.552E+00 0.437E+00 -.920E-06 0.480E-03 0.179E-04
0.118E+00 0.825E+02 -.205E+01 -.123E+00 -.827E+02 0.174E+01 -.780E-02 0.225E+00 0.308E+00 0.509E-05 0.238E-03 0.268E-04
-.128E+00 0.141E+03 -.235E+01 0.998E-01 -.142E+03 0.281E+01 0.248E-01 0.526E+00 -.465E+00 -.132E-05 0.524E-03 -.971E-04
0.394E+00 0.878E+02 -.858E+00 -.423E+00 -.873E+02 0.793E+00 0.148E-01 -.488E+00 0.606E-01 -.597E-06 0.230E-03 -.122E-03
0.394E+01 -.337E+02 0.554E+02 -.305E+01 0.342E+02 -.570E+02 -.911E+00 -.515E+00 0.165E+01 0.417E-04 -.217E-02 -.557E-03
0.103E+02 -.401E+02 -.329E+02 -.104E+02 0.391E+02 0.347E+02 0.219E+00 0.100E+01 -.171E+01 -.480E-05 -.210E-02 0.480E-03
-.852E+00 0.277E+02 0.566E+00 0.855E+00 -.270E+02 -.130E+01 -.132E-01 -.739E+00 0.740E+00 -.715E-06 -.466E-03 -.364E-04
-.286E+01 0.209E+03 0.517E+02 0.287E+01 -.208E+03 -.532E+02 -.712E-02 -.108E+01 0.152E+01 -.757E-05 0.107E-02 -.488E-04
0.187E+01 0.280E+02 -.125E+01 -.175E+01 -.274E+02 0.192E+01 -.108E+00 -.663E+00 -.658E+00 0.318E-05 -.403E-03 0.165E-03
-.285E+01 0.211E+03 -.501E+02 0.286E+01 -.209E+03 0.516E+02 -.189E-02 -.133E+01 -.150E+01 -.425E-05 0.101E-02 -.185E-03
-.160E+02 -.342E+03 0.155E+02 0.191E+02 0.343E+03 -.135E+02 -.315E+01 -.529E+00 -.194E+01 -.535E-03 -.352E-02 -.253E-03
-.368E+00 0.141E+03 0.303E+01 0.345E+00 -.141E+03 -.335E+01 0.244E-01 0.210E+00 0.318E+00 0.465E-05 0.561E-03 0.309E-04
-.260E+00 0.875E+02 0.791E+00 0.282E+00 -.871E+02 -.738E+00 -.249E-01 -.509E+00 -.460E-01 -.922E-06 0.140E-03 0.132E-03
-.190E+00 0.140E+03 -.370E+01 0.164E+00 -.140E+03 0.393E+01 0.194E-01 0.310E+00 -.241E+00 0.172E-05 0.513E-03 0.442E-04
0.230E+00 0.814E+02 0.246E+01 -.253E+00 -.816E+02 -.210E+01 0.276E-01 0.215E+00 -.354E+00 -.387E-05 0.144E-03 -.382E-04
-.489E+01 -.409E+02 0.348E+02 0.479E+01 0.399E+02 -.366E+02 0.113E+00 0.960E+00 0.173E+01 -.474E-04 -.197E-02 -.336E-03
0.117E+02 -.256E+02 -.424E+02 -.119E+02 0.265E+02 0.447E+02 0.215E+00 -.790E+00 -.231E+01 -.304E-04 -.206E-02 0.430E-03
0.765E-01 0.250E+02 0.160E+01 0.826E-01 -.242E+02 -.201E+01 -.166E+00 -.792E+00 0.414E+00 0.133E-04 -.541E-03 -.194E-03
-.289E+01 0.211E+03 0.504E+02 0.289E+01 -.210E+03 -.519E+02 -.287E-02 -.133E+01 0.153E+01 -.632E-05 0.806E-03 0.755E-04
0.196E+01 0.224E+02 -.215E+01 -.205E+01 -.217E+02 0.251E+01 0.853E-01 -.641E+00 -.334E+00 -.172E-04 -.618E-03 0.572E-04
-.275E+01 0.209E+03 -.520E+02 0.278E+01 -.208E+03 0.536E+02 -.209E-01 -.108E+01 -.160E+01 -.636E-05 0.847E-03 0.138E-03
-.190E+00 0.142E+03 0.260E+01 0.177E+00 -.142E+03 -.307E+01 0.197E-01 0.515E+00 0.482E+00 0.164E-05 0.477E-03 0.201E-04
-.917E-01 0.832E+02 -.182E+01 0.809E-01 -.834E+02 0.153E+01 0.236E-01 0.204E+00 0.264E+00 -.283E-05 0.230E-03 0.231E-04
-.366E+00 0.141E+03 -.243E+01 0.332E+00 -.142E+03 0.290E+01 0.389E-01 0.547E+00 -.460E+00 0.184E-05 0.518E-03 -.990E-04
-.195E+00 0.874E+02 -.770E+00 0.257E+00 -.869E+02 0.702E+00 -.450E-01 -.487E+00 0.634E-01 0.136E-05 0.223E-03 -.119E-03
-.363E+01 -.628E+01 0.554E+02 0.378E+01 0.585E+01 -.577E+02 -.127E+00 0.418E+00 0.231E+01 -.149E-04 -.219E-02 -.609E-03
-.698E+01 -.444E+02 -.384E+02 0.685E+01 0.434E+02 0.400E+02 0.839E-01 0.955E+00 -.161E+01 -.261E-04 -.219E-02 0.473E-03
0.666E+00 0.312E+02 -.169E+00 -.709E+00 -.302E+02 -.763E+00 0.556E-01 -.976E+00 0.912E+00 -.188E-05 -.438E-03 -.316E-04
-.277E+01 0.209E+03 0.515E+02 0.277E+01 -.208E+03 -.531E+02 -.247E-02 -.107E+01 0.156E+01 -.219E-05 0.106E-02 -.430E-04
-.124E+01 0.277E+02 -.250E+01 0.127E+01 -.271E+02 0.320E+01 -.454E-01 -.627E+00 -.647E+00 0.179E-05 -.402E-03 0.166E-03
-.287E+01 0.211E+03 -.501E+02 0.287E+01 -.209E+03 0.516E+02 0.573E-02 -.132E+01 -.150E+01 -.949E-05 0.986E-03 -.200E-03
-.201E+00 0.141E+03 0.324E+01 0.173E+00 -.141E+03 -.351E+01 0.275E-01 0.231E+00 0.280E+00 0.312E-06 0.558E-03 0.318E-04
0.360E+00 0.879E+02 0.112E+01 -.343E+00 -.875E+02 -.993E+00 -.109E-01 -.442E+00 -.116E+00 0.329E-05 0.137E-03 0.127E-03
-.282E+00 0.140E+03 -.336E+01 0.271E+00 -.141E+03 0.364E+01 0.179E-01 0.314E+00 -.282E+00 -.371E-05 0.516E-03 0.482E-04
-.339E+00 0.830E+02 0.205E+01 0.347E+00 -.833E+02 -.174E+01 -.534E-02 0.226E+00 -.307E+00 0.138E-05 0.149E-03 -.343E-04
0.116E+02 -.339E+02 0.332E+02 -.117E+02 0.329E+02 -.349E+02 0.136E+00 0.110E+01 0.166E+01 -.350E-05 -.196E-02 -.303E-03
-.633E+01 -.355E+00 -.470E+02 0.633E+01 0.206E+00 0.496E+02 -.356E-02 0.201E+00 -.262E+01 0.382E-04 -.199E-02 0.465E-03
0.843E+00 0.291E+02 0.103E+01 -.859E+00 -.284E+02 -.138E+01 0.256E-01 -.640E+00 0.339E+00 -.422E-05 -.553E-03 -.202E-03
-.284E+01 0.212E+03 0.504E+02 0.284E+01 -.210E+03 -.519E+02 0.276E-02 -.136E+01 0.150E+01 -.493E-05 0.797E-03 0.797E-04
-.211E+01 0.277E+02 0.360E+00 0.205E+01 -.271E+02 -.180E-01 0.791E-01 -.554E+00 -.330E+00 0.878E-05 -.603E-03 0.699E-04
-.281E+01 0.210E+03 -.521E+02 0.281E+01 -.209E+03 0.537E+02 0.174E-02 -.112E+01 -.154E+01 -.511E-05 0.853E-03 0.145E-03
0.117E+02 -.349E+03 -.243E+02 -.153E+02 0.350E+03 0.228E+02 0.358E+01 -.457E+00 0.143E+01 0.302E-03 -.312E-02 0.814E-03
-.227E+02 -.191E+03 0.189E+02 0.259E+02 0.185E+03 -.770E+00 -.318E+01 0.597E+01 -.182E+02 -.241E-03 -.471E-02 -.780E-03
-.859E+00 -.448E+03 -.540E+01 0.229E+02 0.470E+03 0.119E+02 -.220E+02 -.216E+02 -.648E+01 0.260E-04 -.461E-02 0.377E-03
0.260E+02 0.620E+03 0.501E+02 -.496E+02 -.641E+03 -.564E+02 0.237E+02 0.208E+02 0.632E+01 -.785E-04 0.236E-02 0.910E-04
0.262E+02 0.622E+03 -.499E+02 -.501E+02 -.643E+03 0.565E+02 0.239E+02 0.209E+02 -.655E+01 -.917E-04 0.195E-02 -.412E-03
-.212E+01 -.431E+03 0.887E+01 0.250E+02 0.451E+03 -.153E+02 -.229E+02 -.206E+02 0.648E+01 -.123E-03 -.427E-02 -.237E-03
-.212E+02 -.355E+03 -.824E+02 0.559E+02 0.361E+03 0.754E+02 -.345E+02 -.613E+01 0.710E+01 -.353E-03 -.417E-02 0.539E-03
0.263E+02 0.623E+03 0.505E+02 -.501E+02 -.643E+03 -.569E+02 0.238E+02 0.209E+02 0.645E+01 -.813E-04 0.155E-02 -.261E-03
0.259E+02 0.618E+03 -.505E+02 -.496E+02 -.638E+03 0.565E+02 0.237E+02 0.205E+02 -.602E+01 -.840E-04 0.199E-02 0.578E-03
0.433E+02 -.309E+03 0.440E+02 -.694E+02 0.308E+03 -.206E+02 0.259E+02 0.116E+01 -.234E+02 0.245E-03 -.459E-02 -.630E-03
-.467E+02 -.444E+03 -.246E+02 0.688E+02 0.465E+03 0.306E+02 -.221E+02 -.214E+02 -.603E+01 -.745E-04 -.466E-02 0.280E-03
0.258E+02 0.620E+03 0.502E+02 -.495E+02 -.641E+03 -.565E+02 0.236E+02 0.209E+02 0.628E+01 -.957E-04 0.236E-02 0.829E-04
0.261E+02 0.622E+03 -.499E+02 -.499E+02 -.643E+03 0.564E+02 0.238E+02 0.209E+02 -.652E+01 -.989E-04 0.193E-02 -.404E-03
-.455E+02 -.451E+03 0.606E+01 0.678E+02 0.472E+03 -.124E+02 -.224E+02 -.210E+02 0.635E+01 -.125E-03 -.428E-02 -.348E-03
-.477E+01 -.202E+03 -.101E+02 0.342E+01 0.197E+03 -.746E+01 0.134E+01 0.485E+01 0.175E+02 0.143E-03 -.423E-02 0.851E-03
0.261E+02 0.622E+03 0.506E+02 -.499E+02 -.643E+03 -.571E+02 0.238E+02 0.209E+02 0.646E+01 -.106E-03 0.158E-02 -.263E-03
0.260E+02 0.619E+03 -.506E+02 -.496E+02 -.640E+03 0.567E+02 0.236E+02 0.207E+02 -.606E+01 -.863E-04 0.197E-02 0.574E-03
0.396E+02 -.848E+02 0.310E+02 -.447E+02 0.857E+02 -.355E+02 0.506E+01 -.854E+00 0.448E+01 -.699E-04 -.691E-03 -.424E-04
-.412E+02 0.109E+03 -.309E+02 0.465E+02 -.110E+03 0.356E+02 -.528E+01 0.818E+00 -.467E+01 -.527E-04 0.380E-03 0.160E-04
-.417E+02 0.110E+03 0.313E+02 0.470E+02 -.110E+03 -.360E+02 -.530E+01 0.865E+00 0.471E+01 -.539E-04 0.302E-03 -.308E-04
0.423E+02 -.862E+02 -.287E+02 -.474E+02 0.874E+02 0.332E+02 0.516E+01 -.112E+01 -.441E+01 -.331E-04 -.672E-03 0.675E-05
0.516E+02 -.116E+03 -.666E+01 -.583E+02 0.121E+03 0.485E+01 0.633E+01 -.530E+01 0.176E+01 -.850E-04 -.641E-03 0.583E-04
-.416E+02 0.109E+03 -.311E+02 0.469E+02 -.110E+03 0.358E+02 -.529E+01 0.857E+00 -.471E+01 -.496E-04 0.283E-03 -.994E-04
-.412E+02 0.109E+03 0.305E+02 0.465E+02 -.110E+03 -.352E+02 -.527E+01 0.858E+00 0.466E+01 -.596E-04 0.362E-03 0.126E-03
-.309E+02 -.120E+03 0.271E+02 0.362E+02 0.126E+03 -.277E+02 -.525E+01 -.616E+01 0.587E+00 0.741E-04 -.739E-03 -.429E-04
0.377E+02 -.823E+02 0.289E+02 -.428E+02 0.832E+02 -.333E+02 0.513E+01 -.905E+00 0.437E+01 -.112E-03 -.675E-03 -.717E-04
-.413E+02 0.109E+03 -.309E+02 0.466E+02 -.110E+03 0.356E+02 -.528E+01 0.849E+00 -.468E+01 -.589E-04 0.378E-03 0.107E-04
-.416E+02 0.109E+03 0.312E+02 0.469E+02 -.110E+03 -.359E+02 -.529E+01 0.853E+00 0.471E+01 -.740E-04 0.302E-03 -.162E-04
0.352E+02 -.850E+02 -.331E+02 -.403E+02 0.860E+02 0.375E+02 0.508E+01 -.969E+00 -.441E+01 -.476E-04 -.673E-03 -.865E-05
-.416E+02 0.109E+03 -.312E+02 0.469E+02 -.110E+03 0.359E+02 -.530E+01 0.850E+00 -.471E+01 -.465E-04 0.280E-03 -.970E-04
-.412E+02 0.109E+03 0.306E+02 0.465E+02 -.109E+03 -.352E+02 -.527E+01 0.831E+00 0.466E+01 -.581E-04 0.358E-03 0.123E-03
0.212E+02 -.133E+03 -.247E+02 -.215E+02 0.138E+03 0.250E+02 0.457E+00 -.569E+01 -.380E+00 -.447E-03 -.137E-02 0.674E-03
0.301E+02 -.477E+03 -.416E+02 -.316E+02 0.476E+03 0.431E+02 0.142E+01 0.552E+00 -.141E+01 -.742E-03 -.565E-02 0.142E-02
-.209E+03 -.756E+03 -.561E+02 0.250E+03 0.771E+03 0.479E+02 -.414E+02 -.141E+02 0.824E+01 0.919E-03 -.482E-02 0.135E-02
-.243E+02 -.753E+03 0.340E+03 0.323E+02 0.772E+03 -.384E+03 -.787E+01 -.190E+02 0.436E+02 -.144E-02 -.597E-02 -.155E-02
0.429E+02 -.787E+03 -.329E+03 -.518E+02 0.803E+03 0.373E+03 0.892E+01 -.162E+02 -.437E+02 0.343E-03 -.416E-02 0.711E-03
0.197E+03 -.742E+03 0.491E+02 -.237E+03 0.754E+03 -.429E+02 0.395E+02 -.114E+02 -.624E+01 -.374E-03 -.513E-02 0.159E-04
0.115E+03 -.838E+03 -.167E+03 -.119E+03 0.851E+03 0.172E+03 0.404E+01 -.129E+02 -.596E+01 -.506E-02 0.322E-02 0.827E-02
-.181E+03 -.728E+03 0.260E+03 0.188E+03 0.727E+03 -.269E+03 -.641E+01 0.116E+01 0.884E+01 0.331E-02 -.223E-02 -.434E-02
-----------------------------------------------------------------------------------------------
-.682E+02 0.904E+01 0.120E+02 -.853E-13 -.148E-11 -.568E-13 0.682E+02 -.895E+01 -.120E+02 -.576E-02 -.616E-01 0.708E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50189 7.78048 0.68328 -0.003971 0.013065 0.006242
6.50507 9.75726 4.82128 -0.013180 -0.011857 0.001783
0.75439 7.77748 2.09310 -0.003727 0.004100 -0.001628
0.75583 9.70863 3.44730 -0.014018 -0.015392 -0.004376
6.56017 13.70033 4.73342 -0.025371 0.025101 0.016383
0.79193 13.61277 3.33218 0.031626 -0.001907 0.039474
6.51813 11.62316 0.69983 -0.010826 -0.019218 0.003411
6.47690 5.80851 4.79156 0.000083 0.001869 0.001732
0.76252 11.61151 2.09255 0.017024 -0.006952 0.013268
0.72874 5.78952 3.40325 0.000321 0.007907 -0.002250
2.54599 16.64665 5.72677 -0.033826 -0.075598 0.120980
6.50547 7.79337 6.11909 0.000728 0.004399 -0.002564
6.50935 9.72284 10.17671 -0.002888 -0.030540 0.007412
0.75915 7.80945 7.51950 -0.006686 -0.013824 -0.010267
0.76194 9.79096 8.80245 0.003862 -0.028619 0.011443
6.52058 13.62057 10.28511 0.012471 -0.018533 -0.005719
0.78211 13.71568 8.93765 0.016939 0.066813 -0.047981
6.51423 11.75056 6.10034 -0.007357 -0.000740 -0.001891
6.47650 5.78742 10.21491 0.000615 0.017709 0.007502
0.75956 11.78506 7.51422 -0.004317 0.017132 0.028171
0.73016 5.81150 8.83013 0.000146 0.003155 0.000481
2.66914 7.77668 0.68310 0.006174 0.005218 0.008023
2.67277 9.76144 4.81814 0.012478 -0.023127 -0.022936
4.58484 7.77977 2.09318 0.005123 0.022559 0.001742
4.59052 9.71502 3.44520 0.016078 -0.017601 -0.004839
2.71233 13.67639 4.70684 0.026586 -0.019036 0.004561
4.64774 13.63388 3.34542 -0.048388 0.010002 0.040359
2.68602 11.60027 0.72758 0.012836 0.009405 -0.019593
2.64488 5.80720 4.79022 0.002438 0.001057 -0.001464
4.61211 11.62510 2.09616 -0.014731 0.004591 0.051874
4.56067 5.79106 3.40371 0.004568 0.015351 -0.008529
2.67180 7.79550 6.11417 -0.000749 -0.011007 0.009594
2.67600 9.71744 10.18023 0.005689 -0.012869 0.008763
4.58694 7.79834 7.51531 0.007059 -0.002075 -0.003672
4.59162 9.77088 8.80438 0.002674 -0.007986 0.005936
2.68673 13.58799 10.31997 -0.021536 0.013969 -0.031823
4.58555 13.66134 8.93493 -0.004715 0.048972 -0.023146
2.67351 11.74685 6.10459 0.009566 0.035001 -0.011455
2.64491 5.78605 10.21592 0.000578 0.004615 0.007267
4.59309 11.75363 7.50519 0.020513 0.010116 0.012213
4.56014 5.80670 8.82960 0.003158 -0.003777 0.003163
4.57502 16.68893 8.05483 -0.075610 -0.120359 -0.026673
2.71049 15.01693 5.66450 0.084400 0.032951 -0.067219
0.85053 14.93648 2.29618 -0.014051 0.001914 -0.003965
2.56123 4.50793 5.86407 -0.004234 -0.000339 0.005710
0.64311 4.48008 2.34144 0.000641 0.000320 0.000789
2.78115 14.91168 0.51405 0.007793 -0.000615 0.021850
0.96246 15.16933 8.16704 0.210934 -0.305397 0.121048
2.55999 4.48034 0.44464 -0.002589 -0.007179 -0.000147
0.64581 4.52259 7.74397 -0.003605 0.000897 -0.002742
6.54398 15.03190 5.71444 -0.128275 -0.139030 -0.027020
4.70805 14.94638 2.29735 -0.000379 -0.006782 -0.001433
6.39143 4.51030 5.86657 0.000174 -0.003781 0.002103
4.47689 4.48255 2.34068 -0.000287 0.001992 0.003214
6.60387 14.94192 0.48596 -0.012046 0.010467 0.007226
4.55091 15.05186 8.05828 -0.005323 -0.006679 -0.011775
6.39179 4.48142 0.44366 0.001838 0.004524 -0.004028
4.47671 4.51573 7.74616 -0.002028 -0.006341 -0.002466
0.08633 15.02737 1.63998 -0.003549 0.015473 0.004249
7.15157 4.42641 6.51876 0.004798 -0.000231 0.002469
1.40100 4.39036 1.68899 0.004793 0.002387 0.000989
2.01021 15.03995 1.15314 0.006688 -0.014172 -0.005925
0.21399 15.75525 7.97610 -0.324222 0.207422 -0.057953
7.14974 4.39271 1.09643 0.001415 0.002061 -0.001255
1.40672 4.43280 7.09329 0.005379 0.004845 0.000615
7.19326 15.75824 5.61902 0.071099 0.090896 -0.023649
3.93194 15.04416 1.65504 0.012075 0.000422 0.017423
3.32095 4.41993 6.51594 0.004737 0.007479 0.000780
5.23465 4.39449 1.68763 0.000854 0.000310 0.001931
5.83584 15.04972 1.13596 0.011198 0.009807 0.000622
3.31790 4.39266 1.09744 0.003305 0.001163 -0.000975
5.23725 4.42983 7.09439 0.004285 0.000490 0.000439
3.36005 18.38397 7.04999 0.115375 -0.360631 -0.149169
3.44415 17.31594 6.97873 -0.104509 -0.103455 0.076812
6.11311 17.09188 7.78544 -0.083293 -0.008030 0.001867
2.79865 17.21968 4.25931 0.135563 -0.026343 0.044313
4.29297 17.20718 9.53986 0.046015 0.035577 0.041485
0.95770 16.91244 5.92211 -0.077395 0.069830 -0.038478
3.48250 19.90123 6.93188 0.237101 0.145439 -0.348140
4.45432 19.38875 5.56304 -0.132114 0.441253 0.209431
-----------------------------------------------------------------------------------
total drift: 0.024661 0.030940 -0.016482
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.2234209317 eV
energy without entropy= -444.1917171821 energy(sigma->0) = -444.21285302
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.923 0.056 1.704
2 0.723 0.926 0.061 1.710
3 0.724 0.924 0.057 1.705
4 0.723 0.932 0.062 1.717
5 0.705 0.924 0.165 1.793
6 0.710 0.927 0.152 1.788
7 0.726 0.939 0.059 1.724
8 0.706 0.915 0.148 1.769
9 0.725 0.941 0.060 1.726
10 0.706 0.916 0.148 1.771
11 0.628 0.950 0.478 2.055
12 0.725 0.926 0.057 1.708
13 0.723 0.930 0.062 1.715
14 0.725 0.924 0.057 1.705
15 0.724 0.922 0.060 1.706
16 0.710 0.928 0.152 1.790
17 0.705 0.922 0.164 1.791
18 0.726 0.920 0.056 1.701
19 0.706 0.916 0.148 1.771
20 0.726 0.916 0.055 1.697
21 0.706 0.915 0.148 1.769
22 0.724 0.924 0.057 1.706
23 0.723 0.926 0.061 1.710
24 0.724 0.923 0.056 1.704
25 0.723 0.930 0.062 1.715
26 0.704 0.916 0.168 1.787
27 0.711 0.921 0.151 1.782
28 0.726 0.943 0.060 1.728
29 0.706 0.915 0.148 1.769
30 0.726 0.937 0.059 1.722
31 0.706 0.916 0.148 1.771
32 0.725 0.925 0.057 1.707
33 0.723 0.930 0.062 1.716
34 0.725 0.926 0.057 1.708
35 0.723 0.924 0.060 1.708
36 0.710 0.931 0.153 1.793
37 0.703 0.920 0.170 1.793
38 0.725 0.921 0.056 1.702
39 0.706 0.917 0.149 1.772
40 0.725 0.919 0.055 1.699
41 0.706 0.915 0.148 1.770
42 0.628 0.953 0.483 2.063
43 1.237 2.972 0.005 4.214
44 1.247 2.935 0.009 4.191
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.936 0.009 4.192
48 1.245 2.945 0.010 4.200
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.188
51 1.244 2.945 0.010 4.198
52 1.247 2.935 0.009 4.191
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.188
55 1.247 2.935 0.009 4.191
56 1.235 2.976 0.005 4.216
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.136 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.150 0.006 0.000 0.156
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.146 0.006 0.000 0.152
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 0.135 0.004 0.000 0.140
74 0.961 2.257 0.008 3.226
75 1.472 3.752 0.005 5.229
76 1.475 3.749 0.006 5.230
77 1.474 3.751 0.006 5.231
78 1.471 3.758 0.005 5.234
79 1.500 3.570 0.003 5.072
80 1.503 3.548 0.002 5.053
--------------------------------------------------
tot 61.82 110.37 5.00 177.19
total amount of memory used by VASP MPI-rank0 810227. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9212. 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): 807.826
User time (sec): 805.978
System time (sec): 1.848
Elapsed time (sec): 807.923
Maximum memory used (kb): 1591888.
Average memory used (kb): N/A
Minor page faults: 185780
Major page faults: 0
Voluntary context switches: 10382