./iterations/neb0_image07_iter13_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 10:54:38
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 0.308 0.063- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.36 18 2.37
3 0.099 0.307 0.192- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 2 2.36 3 2.36 23 2.36
5 0.859 0.542 0.437- 51 1.66 6 2.35 27 2.36 18 2.39
6 0.103 0.538 0.306- 44 1.68 26 2.35 5 2.35 9 2.35
7 0.847 0.459 0.066- 13 2.34 16 2.35 9 2.36 30 2.37
8 0.845 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.459 0.192- 4 2.34 6 2.35 28 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.337 0.659 0.521- 76 1.61 78 1.65 43 1.69 74 1.74 80 2.02
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.35 1 2.36 15 2.36
14 0.099 0.309 0.694- 15 2.37 32 2.37 12 2.37 21 2.39
15 0.100 0.388 0.813- 13 2.36 33 2.36 14 2.37 20 2.38
16 0.851 0.537 0.950- 55 1.68 17 2.35 7 2.35 37 2.37
17 0.102 0.540 0.825- 48 1.69 16 2.35 36 2.36 20 2.38
18 0.851 0.464 0.561- 2 2.37 20 2.37 40 2.38 5 2.39
19 0.846 0.229 0.942- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.101 0.466 0.691- 18 2.37 38 2.38 17 2.38 15 2.38
21 0.096 0.230 0.815- 50 1.69 19 2.36 39 2.36 14 2.39
22 0.349 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.350 0.385 0.444- 32 2.35 25 2.35 4 2.36 38 2.36
24 0.599 0.308 0.192- 25 2.36 22 2.38 1 2.38 31 2.39
25 0.600 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.351 0.539 0.433- 43 1.67 6 2.35 27 2.36 38 2.38
27 0.607 0.541 0.312- 52 1.68 26 2.36 5 2.36 30 2.37
28 0.353 0.459 0.068- 33 2.34 36 2.35 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.601 0.461 0.199- 25 2.34 7 2.37 28 2.37 27 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.39
32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.351 0.385 0.940- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.308 0.693- 35 2.36 32 2.37 12 2.37 41 2.39
35 0.600 0.387 0.812- 13 2.35 33 2.36 34 2.36 40 2.38
36 0.352 0.537 0.952- 47 1.68 28 2.35 17 2.36 37 2.37
37 0.600 0.541 0.822- 56 1.64 36 2.37 16 2.37 40 2.39
38 0.351 0.463 0.562- 23 2.36 40 2.37 20 2.38 26 2.38
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.465 0.691- 38 2.37 35 2.38 18 2.38 37 2.39
41 0.595 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.601 0.660 0.745- 75 1.59 77 1.59 56 1.63 74 1.72
43 0.341 0.592 0.524- 26 1.67 11 1.69
44 0.113 0.590 0.210- 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 1.02 36 1.68
48 0.114 0.603 0.774- 63 0.95 17 1.69
49 0.334 0.178 0.041- 71 1.00 39 1.69
50 0.085 0.180 0.714- 65 1.01 21 1.69
51 0.865 0.593 0.535- 66 0.99 5 1.66
52 0.616 0.591 0.210- 67 1.02 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.02 16 1.68
56 0.594 0.596 0.742- 42 1.63 37 1.64
57 0.834 0.178 0.041- 64 1.00 19 1.69
58 0.584 0.179 0.714- 72 1.01 41 1.69
59 0.013 0.594 0.150- 44 1.01
60 0.933 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.594 0.107- 47 1.02
63 0.082 0.627 0.710- 48 0.95
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.950 0.621 0.531- 51 0.99
67 0.514 0.595 0.150- 52 1.02
68 0.433 0.175 0.601- 45 1.00
69 0.684 0.174 0.156- 54 1.00
70 0.763 0.594 0.105- 55 1.02
71 0.433 0.174 0.101- 49 1.00
72 0.684 0.175 0.654- 58 1.01
73 0.442 0.750 0.648- 79 0.93
74 0.454 0.687 0.643- 42 1.72 11 1.74
75 0.797 0.679 0.721- 42 1.59
76 0.295 0.680 0.384- 11 1.61
77 0.544 0.681 0.878- 42 1.59
78 0.137 0.665 0.576- 11 1.65
79 0.435 0.787 0.661- 73 0.93
80 0.569 0.694 0.482- 11 2.02
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)
0.849120610 0.307706630 0.062752470
0.849720750 0.385292480 0.444435230
0.099038030 0.307463910 0.192436200
0.099218900 0.383477370 0.317622310
0.859169150 0.542202720 0.437355570
0.102813080 0.537575130 0.305977840
0.847300480 0.459014410 0.066420890
0.845474230 0.229795250 0.442069190
0.099287900 0.458546180 0.192090730
0.095272150 0.229041560 0.313896270
0.337465290 0.659119730 0.521388760
0.849663490 0.308079020 0.565000790
0.849315750 0.384411500 0.939025960
0.099328500 0.309149770 0.694307650
0.100286660 0.387617370 0.812839750
0.851464210 0.537283690 0.949595600
0.101727510 0.539992960 0.824645100
0.851053310 0.464269380 0.560877510
0.845503330 0.229031500 0.942490350
0.100531420 0.465746230 0.690615820
0.095622840 0.230152760 0.815027080
0.349150690 0.307725350 0.062889440
0.349847930 0.384710320 0.443534200
0.599202500 0.307905650 0.192374670
0.600257120 0.384002060 0.317808480
0.350954490 0.539317550 0.433224850
0.606759960 0.540982020 0.312062010
0.353140720 0.458805100 0.068325640
0.345219080 0.229468380 0.441912540
0.601456000 0.460799530 0.198568800
0.595411260 0.229411420 0.314065930
0.348739470 0.307723910 0.564897810
0.350811850 0.384502400 0.939561020
0.599131760 0.308450940 0.693293510
0.599966430 0.386536780 0.812135800
0.352341960 0.536966850 0.951788290
0.600180340 0.540680720 0.821734320
0.351070700 0.463120860 0.561719480
0.345604270 0.229045060 0.942630640
0.601072290 0.464765530 0.690865560
0.595475050 0.229788580 0.814854750
0.601460690 0.660293340 0.744868790
0.341324410 0.592351550 0.524313330
0.112862560 0.589618740 0.209792990
0.334436740 0.177993620 0.540586310
0.084173540 0.177306300 0.215963930
0.363248800 0.589394360 0.046508100
0.114472080 0.603091060 0.773517830
0.334402300 0.177517040 0.041072200
0.084592990 0.179513820 0.714102110
0.864549260 0.592547510 0.535225720
0.616162920 0.590950070 0.209823200
0.834224190 0.178428050 0.541010370
0.584583250 0.177756950 0.215888570
0.862344690 0.589992820 0.043643000
0.593655420 0.595992170 0.742440270
0.834464530 0.177510070 0.040939710
0.584347720 0.178955300 0.714453900
0.012747960 0.594015180 0.149660420
0.933431860 0.175171690 0.601211210
0.183187660 0.173788290 0.155828400
0.262756540 0.593887870 0.106689630
0.081747730 0.627036700 0.710102230
0.933441190 0.173959040 0.101117020
0.184088210 0.175790290 0.654268780
0.950493260 0.621413850 0.530722600
0.514420570 0.594921120 0.150388840
0.433471020 0.174666880 0.600872770
0.683569540 0.174178610 0.155738170
0.763083450 0.593976800 0.105204520
0.433451160 0.174042980 0.101197090
0.683700280 0.175498630 0.654402230
0.442327940 0.750326000 0.648240050
0.453634920 0.686985920 0.642885170
0.796623120 0.679129490 0.720503740
0.295348640 0.679960170 0.383951350
0.544138010 0.680775650 0.877860010
0.137229430 0.665287060 0.576329370
0.435143740 0.786743720 0.661380880
0.568528860 0.693987040 0.482427730
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)
0.84912061 0.30770663 0.06275247
0.84972075 0.38529248 0.44443523
0.09903803 0.30746391 0.19243620
0.09921890 0.38347737 0.31762231
0.85916915 0.54220272 0.43735557
0.10281308 0.53757513 0.30597784
0.84730048 0.45901441 0.06642089
0.84547423 0.22979525 0.44206919
0.09928790 0.45854618 0.19209073
0.09527215 0.22904156 0.31389627
0.33746529 0.65911973 0.52138876
0.84966349 0.30807902 0.56500079
0.84931575 0.38441150 0.93902596
0.09932850 0.30914977 0.69430765
0.10028666 0.38761737 0.81283975
0.85146421 0.53728369 0.94959560
0.10172751 0.53999296 0.82464510
0.85105331 0.46426938 0.56087751
0.84550333 0.22903150 0.94249035
0.10053142 0.46574623 0.69061582
0.09562284 0.23015276 0.81502708
0.34915069 0.30772535 0.06288944
0.34984793 0.38471032 0.44353420
0.59920250 0.30790565 0.19237467
0.60025712 0.38400206 0.31780848
0.35095449 0.53931755 0.43322485
0.60675996 0.54098202 0.31206201
0.35314072 0.45880510 0.06832564
0.34521908 0.22946838 0.44191254
0.60145600 0.46079953 0.19856880
0.59541126 0.22941142 0.31406593
0.34873947 0.30772391 0.56489781
0.35081185 0.38450240 0.93956102
0.59913176 0.30845094 0.69329351
0.59996643 0.38653678 0.81213580
0.35234196 0.53696685 0.95178829
0.60018034 0.54068072 0.82173432
0.35107070 0.46312086 0.56171948
0.34560427 0.22904506 0.94263064
0.60107229 0.46476553 0.69086556
0.59547505 0.22978858 0.81485475
0.60146069 0.66029334 0.74486879
0.34132441 0.59235155 0.52431333
0.11286256 0.58961874 0.20979299
0.33443674 0.17799362 0.54058631
0.08417354 0.17730630 0.21596393
0.36324880 0.58939436 0.04650810
0.11447208 0.60309106 0.77351783
0.33440230 0.17751704 0.04107220
0.08459299 0.17951382 0.71410211
0.86454926 0.59254751 0.53522572
0.61616292 0.59095007 0.20982320
0.83422419 0.17842805 0.54101037
0.58458325 0.17775695 0.21588857
0.86234469 0.58999282 0.04364300
0.59365542 0.59599217 0.74244027
0.83446453 0.17751007 0.04093971
0.58434772 0.17895530 0.71445390
0.01274796 0.59401518 0.14966042
0.93343186 0.17517169 0.60121121
0.18318766 0.17378829 0.15582840
0.26275654 0.59388787 0.10668963
0.08174773 0.62703670 0.71010223
0.93344119 0.17395904 0.10111702
0.18408821 0.17579029 0.65426878
0.95049326 0.62141385 0.53072260
0.51442057 0.59492112 0.15038884
0.43347102 0.17466688 0.60087277
0.68356954 0.17417861 0.15573817
0.76308345 0.59397680 0.10520452
0.43345116 0.17404298 0.10119709
0.68370028 0.17549863 0.65440223
0.44232794 0.75032600 0.64824005
0.45363492 0.68698592 0.64288517
0.79662312 0.67912949 0.72050374
0.29534864 0.67996017 0.38395135
0.54413801 0.68077565 0.87786001
0.13722943 0.66528706 0.57632937
0.43514374 0.78674372 0.66138088
0.56852886 0.69398704 0.48242773
position of ions in cartesian coordinates (Angst):
6.50689615 7.79303965 0.68006483
6.51149508 9.75799441 4.81646014
0.75893833 7.78689248 2.08548113
0.76032435 9.71202457 3.44215556
6.58389911 13.73193453 4.73973602
0.78786691 13.61473526 3.31596141
6.49294831 11.62509075 0.71982045
6.47895357 5.81984046 4.79081875
0.76085311 11.61323226 2.08173718
0.73008001 5.80075236 3.40177549
2.58603026 16.69299811 5.65042555
6.51105629 7.80247088 6.12306046
6.50839152 9.73568253 10.17646848
0.76116423 7.82958890 7.52439252
0.76850670 9.81687504 8.80895571
6.52485539 13.60735419 10.29101441
0.77954808 13.67596970 8.93689336
6.52170662 11.75817917 6.07837540
6.47917657 5.80049758 10.21401297
0.77038232 11.79558217 7.48438320
0.73276739 5.82889483 8.83266037
2.67557665 7.79351376 0.68154921
2.68091967 9.74325051 4.80669544
4.59174868 7.79808007 2.08481432
4.59983034 9.72531297 3.44417313
2.68939935 13.65886413 4.69497034
4.64966225 13.70101883 3.38189714
2.70615265 11.61978972 0.74046273
2.64544833 5.81156209 4.78912109
4.60901747 11.67030106 2.15194171
4.56269603 5.81011951 3.40361414
2.67242543 7.79347729 6.12194444
2.68830629 9.73798468 10.18226706
4.59120659 7.81189020 7.51340202
4.59760275 9.78950780 8.80132682
2.70003167 13.59932984 10.31477716
4.59924196 13.69338805 8.90534848
2.69028988 11.72909152 6.08750005
2.64840008 5.80084100 10.21553333
4.60607707 11.77074477 7.48708970
4.56318486 5.81967153 8.83079279
4.60905341 16.72272119 8.07233674
2.61560309 15.00201383 5.68211988
0.86487708 14.93280213 2.27358118
2.56282218 4.50790202 5.85847439
0.64503025 4.49049482 2.34045726
2.78361188 14.92711944 0.50402037
0.87721100 15.27400480 8.38281384
2.56255827 4.49583206 0.44511011
0.64824454 4.54640291 7.73891023
6.62512743 15.00697675 5.80038029
4.72171807 14.96651966 2.27390857
6.39274339 4.51890448 5.86307004
4.47971990 4.50190807 2.33964056
6.60823359 14.94227616 0.47297054
4.54924085 15.09421690 8.04601824
6.39458514 4.49565553 0.44367428
4.47791501 4.53225772 7.74272267
0.09768889 15.04414725 1.62190888
7.15298169 4.43643326 6.51548220
1.40378536 4.40139699 1.68875289
2.01352964 15.04092297 1.15622326
0.62644103 15.88045687 7.69556249
7.15305318 4.40572144 1.09583144
1.41068636 4.45210004 7.09048088
7.28372490 15.73805145 5.75157880
3.94205627 15.06709127 1.62980296
3.32173177 4.42364834 6.51181444
5.23826174 4.41128231 1.68777504
5.84758479 15.04317523 1.14012874
3.32157958 4.40784732 1.09669918
5.23926362 4.44471340 7.09192711
3.38960324 19.00290634 7.02514596
3.47624976 17.39874281 6.96711374
6.10460263 17.19976929 7.80828636
2.26328616 17.22080726 4.16098061
4.16978398 17.24146027 9.51359717
1.05160285 16.84919314 6.24583123
3.33454999 19.92522880 7.16755656
4.35669351 17.57605457 5.22819474
--------------------------------------------------------------------------------------------------------
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 810233. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9218. 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 2365
Maximum index for augmentation-charges 4215 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2100943E+04 (-0.1160151E+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 = 23625.98026347
-Hartree energ DENC = -37805.93909547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.00765217
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.02020919
eigenvalues EBANDS = -529.21339800
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2100.94298425 eV
energy without entropy = 2100.92277506 energy(sigma->0) = 2100.93624785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.2239367E+04 (-0.2153802E+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 = 23625.98026347
-Hartree energ DENC = -37805.93909547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.00765217
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00917438
eigenvalues EBANDS = -2768.55085926
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.42386059 eV
energy without entropy = -138.41468620 energy(sigma->0) = -138.42080246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.3257103E+03 (-0.3211253E+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 = 23625.98026347
-Hartree energ DENC = -37805.93909547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.00765217
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03004176
eigenvalues EBANDS = -3094.24025431
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -464.13412301 eV
energy without entropy = -464.10408125 energy(sigma->0) = -464.12410909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1285672E+02 (-0.1280900E+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 = 23625.98026347
-Hartree energ DENC = -37805.93909547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.00765217
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03090042
eigenvalues EBANDS = -3107.09611209
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.99083945 eV
energy without entropy = -476.95993904 energy(sigma->0) = -476.98053931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.4636314E+00 (-0.4633622E+00)
number of electron 325.9999808 magnetization
augmentation part 12.2472338 magnetization
Broyden mixing:
rms(total) = 0.42702E+01 rms(broyden)= 0.42668E+01
rms(prec ) = 0.44661E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23625.98026347
-Hartree energ DENC = -37805.93909547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.00765217
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03092829
eigenvalues EBANDS = -3107.55971564
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.45447087 eV
energy without entropy = -477.42354258 energy(sigma->0) = -477.44416144
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.2953566E+02 (-0.1477970E+02)
number of electron 325.9999818 magnetization
augmentation part 9.3588200 magnetization
Broyden mixing:
rms(total) = 0.27162E+01 rms(broyden)= 0.27136E+01
rms(prec ) = 0.27692E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8903
0.8903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23625.98026347
-Hartree energ DENC = -38213.00693342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.49883856
PAW double counting = 19840.21864246 -19171.35618645
entropy T*S EENTRO = 0.03794322
eigenvalues EBANDS = -2691.17325679
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.91881474 eV
energy without entropy = -447.95675796 energy(sigma->0) = -447.93146248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.2595858E+01 (-0.2515162E+01)
number of electron 325.9999832 magnetization
augmentation part 8.8937960 magnetization
Broyden mixing:
rms(total) = 0.12422E+01 rms(broyden)= 0.12419E+01
rms(prec ) = 0.12696E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0824
1.0824 1.0824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23625.98026347
-Hartree energ DENC = -38253.75623921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.10466016
PAW double counting = 26664.79395618 -25995.70232076
entropy T*S EENTRO = -0.03544016
eigenvalues EBANDS = -2651.58971060
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.32295672 eV
energy without entropy = -445.28751656 energy(sigma->0) = -445.31114334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.3704691E+00 (-0.4968919E+00)
number of electron 325.9999834 magnetization
augmentation part 9.3066832 magnetization
Broyden mixing:
rms(total) = 0.61857E+00 rms(broyden)= 0.61735E+00
rms(prec ) = 0.66240E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3055
2.0738 0.9214 0.9214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23625.98026347
-Hartree energ DENC = -38259.70666721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.87868772
PAW double counting = 30558.81691618 -29889.15898777
entropy T*S EENTRO = -0.06767283
eigenvalues EBANDS = -2647.57690140
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.95248764 eV
energy without entropy = -444.88481480 energy(sigma->0) = -444.92993003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2448
total energy-change (2. order) :-0.1357083E+01 (-0.1533206E+01)
number of electron 325.9999823 magnetization
augmentation part 9.0455651 magnetization
Broyden mixing:
rms(total) = 0.63088E+00 rms(broyden)= 0.62818E+00
rms(prec ) = 0.69554E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1142
2.1743 0.9106 0.9106 0.4615
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23625.98026347
-Hartree energ DENC = -38309.43435900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.68473824
PAW double counting = 34004.71852845 -33335.54805555
entropy T*S EENTRO = 0.01739551
eigenvalues EBANDS = -2603.60995624
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.30957092 eV
energy without entropy = -446.32696643 energy(sigma->0) = -446.31536942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.9681965E+00 (-0.8144780E-01)
number of electron 325.9999824 magnetization
augmentation part 9.0193840 magnetization
Broyden mixing:
rms(total) = 0.51300E+00 rms(broyden)= 0.51288E+00
rms(prec ) = 0.57581E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1918
2.2601 1.0654 1.0654 0.7840 0.7840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23625.98026347
-Hartree energ DENC = -38312.12957336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.83386808
PAW double counting = 34234.56240754 -33565.26746264
entropy T*S EENTRO = 0.00392825
eigenvalues EBANDS = -2600.20667993
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.34137439 eV
energy without entropy = -445.34530264 energy(sigma->0) = -445.34268381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2440
total energy-change (2. order) :-0.1264221E+00 (-0.9340372E+00)
number of electron 325.9999840 magnetization
augmentation part 9.4969486 magnetization
Broyden mixing:
rms(total) = 0.83786E+00 rms(broyden)= 0.83094E+00
rms(prec ) = 0.94462E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1014
2.4511 1.0883 0.9957 0.9957 0.5387 0.5387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23625.98026347
-Hartree energ DENC = -38313.39829276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.58451644
PAW double counting = 34143.84069366 -33474.14906465
entropy T*S EENTRO = -0.00025248
eigenvalues EBANDS = -2599.20753441
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.46779653 eV
energy without entropy = -445.46754405 energy(sigma->0) = -445.46771237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.6760579E+00 (-0.6255310E-01)
number of electron 325.9999828 magnetization
augmentation part 9.1761065 magnetization
Broyden mixing:
rms(total) = 0.17061E+00 rms(broyden)= 0.15540E+00
rms(prec ) = 0.17649E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0220
2.5316 1.1893 1.0117 1.0117 0.5765 0.5765 0.2569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23625.98026347
-Hartree energ DENC = -38319.14044138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.36032233
PAW double counting = 34501.66246778 -33832.13002979
entropy T*S EENTRO = -0.02207526
eigenvalues EBANDS = -2593.38411999
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.79173864 eV
energy without entropy = -444.76966338 energy(sigma->0) = -444.78438022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.5234133E-01 (-0.1766034E-01)
number of electron 325.9999828 magnetization
augmentation part 9.1455918 magnetization
Broyden mixing:
rms(total) = 0.14627E+00 rms(broyden)= 0.14575E+00
rms(prec ) = 0.16574E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0490
2.5241 1.6783 0.9780 0.9780 0.6824 0.6824 0.4345 0.4345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23625.98026347
-Hartree energ DENC = -38321.53081307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.52173740
PAW double counting = 34585.04238234 -33915.52503719
entropy T*S EENTRO = -0.02137665
eigenvalues EBANDS = -2591.19311048
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.84407998 eV
energy without entropy = -444.82270332 energy(sigma->0) = -444.83695442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2264
total energy-change (2. order) : 0.1003265E-01 (-0.1349891E-02)
number of electron 325.9999828 magnetization
augmentation part 9.1540219 magnetization
Broyden mixing:
rms(total) = 0.12227E+00 rms(broyden)= 0.12227E+00
rms(prec ) = 0.14025E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1228
2.5067 2.5067 0.9649 0.9649 0.7769 0.7769 0.5445 0.5445 0.5189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23625.98026347
-Hartree energ DENC = -38321.74512218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.54037441
PAW double counting = 34506.19494045 -33836.61919241
entropy T*S EENTRO = -0.02211141
eigenvalues EBANDS = -2591.04507386
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.83404733 eV
energy without entropy = -444.81193591 energy(sigma->0) = -444.82667686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2528
total energy-change (2. order) : 0.7175023E-02 (-0.2474045E-02)
number of electron 325.9999831 magnetization
augmentation part 9.2219401 magnetization
Broyden mixing:
rms(total) = 0.81093E-01 rms(broyden)= 0.79131E-01
rms(prec ) = 0.90133E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0897
2.5476 2.5476 1.0127 1.0127 0.5255 0.5255 0.7505 0.7505 0.7054 0.5194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23625.98026347
-Hartree energ DENC = -38322.26061702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.51692814
PAW double counting = 34386.54747532 -33716.91998904
entropy T*S EENTRO = -0.05211121
eigenvalues EBANDS = -2590.52069616
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.82687230 eV
energy without entropy = -444.77476109 energy(sigma->0) = -444.80950190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.1502813E-02 (-0.8571673E-03)
number of electron 325.9999830 magnetization
augmentation part 9.2133868 magnetization
Broyden mixing:
rms(total) = 0.43224E-01 rms(broyden)= 0.43216E-01
rms(prec ) = 0.47713E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0775
2.6490 2.6490 1.0472 1.0472 0.7549 0.7549 0.7263 0.7263 0.5317 0.5317
0.4339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23625.98026347
-Hartree energ DENC = -38322.55041609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.53957591
PAW double counting = 34397.60259059 -33727.98238693
entropy T*S EENTRO = -0.04554369
eigenvalues EBANDS = -2590.25433259
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.82837512 eV
energy without entropy = -444.78283143 energy(sigma->0) = -444.81319389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.1286663E-02 (-0.1840762E-03)
number of electron 325.9999830 magnetization
augmentation part 9.2118749 magnetization
Broyden mixing:
rms(total) = 0.39368E-01 rms(broyden)= 0.39368E-01
rms(prec ) = 0.44058E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1112
2.7921 2.5547 1.2102 0.9325 0.9325 1.0018 1.0018 0.5298 0.5298 0.6977
0.6977 0.4538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23625.98026347
-Hartree energ DENC = -38323.13964304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.57212184
PAW double counting = 34407.60782165 -33737.99753489
entropy T*S EENTRO = -0.04615385
eigenvalues EBANDS = -2589.68841116
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.82966178 eV
energy without entropy = -444.78350793 energy(sigma->0) = -444.81427716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2432
total energy-change (2. order) :-0.1073631E-02 (-0.2919470E-03)
number of electron 325.9999830 magnetization
augmentation part 9.1904693 magnetization
Broyden mixing:
rms(total) = 0.22632E-01 rms(broyden)= 0.22028E-01
rms(prec ) = 0.25785E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1095
2.7403 2.3508 1.6697 1.0709 1.0709 0.9840 0.9840 0.8192 0.5353 0.5353
0.6127 0.6127 0.4380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23625.98026347
-Hartree energ DENC = -38323.77220049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.62535069
PAW double counting = 34435.19680371 -33765.60770556
entropy T*S EENTRO = -0.03553759
eigenvalues EBANDS = -2589.09958385
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.83073541 eV
energy without entropy = -444.79519782 energy(sigma->0) = -444.81888955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.8016797E-03 (-0.7780688E-04)
number of electron 325.9999830 magnetization
augmentation part 9.1971950 magnetization
Broyden mixing:
rms(total) = 0.47319E-02 rms(broyden)= 0.45567E-02
rms(prec ) = 0.61631E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1762
2.7908 2.5899 2.5899 1.0861 1.0861 0.9017 0.9017 0.8566 0.8566 0.5341
0.5341 0.6510 0.6510 0.4374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23625.98026347
-Hartree energ DENC = -38323.95398068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.63142304
PAW double counting = 34441.84663795 -33772.25941067
entropy T*S EENTRO = -0.04018028
eigenvalues EBANDS = -2588.91816412
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.83153709 eV
energy without entropy = -444.79135681 energy(sigma->0) = -444.81814366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.2390999E-02 (-0.5432558E-04)
number of electron 325.9999830 magnetization
augmentation part 9.1974902 magnetization
Broyden mixing:
rms(total) = 0.67256E-02 rms(broyden)= 0.66802E-02
rms(prec ) = 0.80481E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1615
3.0294 2.4832 2.4832 1.2058 0.9492 0.9492 0.9961 0.9961 0.5346 0.5346
0.8820 0.6336 0.6336 0.6721 0.4389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23625.98026347
-Hartree energ DENC = -38324.45791476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.65689944
PAW double counting = 34455.97291756 -33786.39691480
entropy T*S EENTRO = -0.04130679
eigenvalues EBANDS = -2588.42974641
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.83392809 eV
energy without entropy = -444.79262130 energy(sigma->0) = -444.82015916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.7502151E-03 (-0.1484420E-04)
number of electron 325.9999830 magnetization
augmentation part 9.1997839 magnetization
Broyden mixing:
rms(total) = 0.12287E-01 rms(broyden)= 0.12264E-01
rms(prec ) = 0.14302E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1757
2.7553 2.7553 2.7072 1.3859 1.1290 1.1290 0.9493 0.9493 0.9098 0.5341
0.5341 0.6598 0.6598 0.6578 0.6578 0.4382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23625.98026347
-Hartree energ DENC = -38324.46397799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.65574367
PAW double counting = 34454.27370945 -33784.69714432
entropy T*S EENTRO = -0.04247047
eigenvalues EBANDS = -2588.42267632
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.83467831 eV
energy without entropy = -444.79220784 energy(sigma->0) = -444.82052148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.8637374E-03 (-0.2364743E-04)
number of electron 325.9999830 magnetization
augmentation part 9.1945297 magnetization
Broyden mixing:
rms(total) = 0.53829E-02 rms(broyden)= 0.51844E-02
rms(prec ) = 0.58674E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2538
4.1813 2.5484 2.5484 1.4879 1.4879 0.9857 0.9857 0.9935 0.9935 0.5341
0.5341 0.9293 0.6484 0.6484 0.7563 0.6138 0.4376
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23625.98026347
-Hartree energ DENC = -38324.44627207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.65969253
PAW double counting = 34456.11448108 -33786.54141414
entropy T*S EENTRO = -0.03921923
eigenvalues EBANDS = -2588.44494788
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.83554204 eV
energy without entropy = -444.79632281 energy(sigma->0) = -444.82246897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.7715770E-03 (-0.1545491E-04)
number of electron 325.9999830 magnetization
augmentation part 9.1929639 magnetization
Broyden mixing:
rms(total) = 0.90888E-02 rms(broyden)= 0.90631E-02
rms(prec ) = 0.10219E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2642
4.4324 2.6123 2.2627 2.2627 1.0503 1.0503 1.0950 1.0950 0.9991 0.9991
0.5340 0.5340 0.6572 0.6572 0.6820 0.6969 0.6969 0.4379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23625.98026347
-Hartree energ DENC = -38324.43200164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.66281315
PAW double counting = 34455.46220617 -33785.88960505
entropy T*S EENTRO = -0.03837871
eigenvalues EBANDS = -2588.46348522
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.83631362 eV
energy without entropy = -444.79793491 energy(sigma->0) = -444.82352072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.1411460E-03 (-0.1291853E-04)
number of electron 325.9999830 magnetization
augmentation part 9.1970842 magnetization
Broyden mixing:
rms(total) = 0.31691E-02 rms(broyden)= 0.30250E-02
rms(prec ) = 0.35781E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3253
5.0291 2.5560 2.5415 2.5415 1.0752 1.0752 1.2389 1.0782 1.0782 0.9588
0.9588 0.5341 0.5341 0.8331 0.6521 0.6521 0.7033 0.7033 0.4378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23625.98026347
-Hartree energ DENC = -38324.32141125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.65637310
PAW double counting = 34450.50501992 -33780.92812605
entropy T*S EENTRO = -0.04060904
eigenvalues EBANDS = -2588.56983911
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.83645477 eV
energy without entropy = -444.79584573 energy(sigma->0) = -444.82291842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) :-0.1701273E-03 (-0.6118594E-05)
number of electron 325.9999830 magnetization
augmentation part 9.1965591 magnetization
Broyden mixing:
rms(total) = 0.88439E-03 rms(broyden)= 0.87867E-03
rms(prec ) = 0.10018E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3438
5.6848 2.6161 2.5357 2.5357 1.1347 1.1347 1.2677 1.0532 1.0532 0.9971
0.9971 0.5340 0.5340 0.6565 0.6565 0.8046 0.8046 0.7187 0.7187 0.4379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23625.98026347
-Hartree energ DENC = -38324.21869404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.65445047
PAW double counting = 34449.59568779 -33780.01789191
entropy T*S EENTRO = -0.04004400
eigenvalues EBANDS = -2588.67227089
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.83662489 eV
energy without entropy = -444.79658089 energy(sigma->0) = -444.82327689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.4701571E-04 (-0.8290388E-06)
number of electron 325.9999830 magnetization
augmentation part 9.1965363 magnetization
Broyden mixing:
rms(total) = 0.64192E-03 rms(broyden)= 0.64131E-03
rms(prec ) = 0.74979E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3577
5.8782 2.6289 2.6289 2.5054 1.4841 1.1432 1.1432 1.1604 1.1604 0.9800
0.9800 0.5340 0.5340 0.8807 0.8807 0.8884 0.6525 0.6525 0.6788 0.6788
0.4378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23625.98026347
-Hartree energ DENC = -38324.16413190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.65315138
PAW double counting = 34449.45495256 -33779.87723852
entropy T*S EENTRO = -0.04002866
eigenvalues EBANDS = -2588.72551445
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.83667191 eV
energy without entropy = -444.79664325 energy(sigma->0) = -444.82332902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.3748393E-04 (-0.5531990E-06)
number of electron 325.9999830 magnetization
augmentation part 9.1960237 magnetization
Broyden mixing:
rms(total) = 0.11593E-02 rms(broyden)= 0.11475E-02
rms(prec ) = 0.13003E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4383
7.0091 2.7624 2.7624 2.6325 2.3442 1.0816 1.0816 1.0877 1.0877 1.0039
1.0039 0.9957 0.9957 0.5340 0.5340 0.7903 0.7903 0.6554 0.6554 0.6988
0.6988 0.4378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23625.98026347
-Hartree energ DENC = -38324.10772663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.65288135
PAW double counting = 34450.08616858 -33780.50843284
entropy T*S EENTRO = -0.03970013
eigenvalues EBANDS = -2588.78203740
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.83670939 eV
energy without entropy = -444.79700926 energy(sigma->0) = -444.82347602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) :-0.2491988E-04 (-0.3296104E-06)
number of electron 325.9999830 magnetization
augmentation part 9.1964466 magnetization
Broyden mixing:
rms(total) = 0.44050E-03 rms(broyden)= 0.42573E-03
rms(prec ) = 0.50288E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4424
7.2157 2.7799 2.6772 2.6772 2.3986 1.1550 1.1550 1.1436 1.1436 1.0377
1.0377 0.9909 0.9909 0.5340 0.5340 0.9054 0.9054 0.6544 0.6544 0.4379
0.7757 0.6856 0.6856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23625.98026347
-Hartree energ DENC = -38324.07109392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.65256990
PAW double counting = 34450.50144560 -33780.92356243
entropy T*S EENTRO = -0.03999548
eigenvalues EBANDS = -2588.81823566
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.83673431 eV
energy without entropy = -444.79673883 energy(sigma->0) = -444.82340249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1108705E-04 (-0.2684387E-06)
number of electron 325.9999830 magnetization
augmentation part 9.1966196 magnetization
Broyden mixing:
rms(total) = 0.10133E-02 rms(broyden)= 0.10102E-02
rms(prec ) = 0.11621E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4263
7.3420 2.8981 2.6076 2.6076 2.4548 1.3614 1.3614 1.1200 1.1200 1.0151
1.0151 0.9723 0.9723 0.5340 0.5340 0.4378 0.9054 0.6543 0.6543 0.7522
0.7522 0.7434 0.7074 0.7074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23625.98026347
-Hartree energ DENC = -38324.05267710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.65233022
PAW double counting = 34450.51267561 -33780.93460880
entropy T*S EENTRO = -0.04010837
eigenvalues EBANDS = -2588.83649462
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.83674540 eV
energy without entropy = -444.79663703 energy(sigma->0) = -444.82337594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.5982743E-05 (-0.1076014E-06)
number of electron 325.9999830 magnetization
augmentation part 9.1966196 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23625.98026347
-Hartree energ DENC = -38324.03641066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.65234221
PAW double counting = 34450.54742559 -33780.96942044
entropy T*S EENTRO = -0.03995889
eigenvalues EBANDS = -2588.85286687
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.83675138 eV
energy without entropy = -444.79679249 energy(sigma->0) = -444.82343175
--------------------------------------------------------------------------------------------------------
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 -89.7331 2 -89.7588 3 -89.7305 4 -89.7375 5 -89.8766
6 -89.8448 7 -89.5887 8 -90.0814 9 -89.5999 10 -90.0734
11 -90.7546 12 -89.7056 13 -89.7466 14 -89.7273 15 -89.8195
16 -89.8783 17 -89.9615 18 -89.7247 19 -90.0663 20 -89.7642
21 -90.0797 22 -89.7330 23 -89.7718 24 -89.7364 25 -89.7275
26 -89.9328 27 -89.9028 28 -89.5885 29 -90.0830 30 -89.6120
31 -90.0782 32 -89.7075 33 -89.7545 34 -89.7142 35 -89.7918
36 -89.8735 37 -90.0668 38 -89.7526 39 -90.0669 40 -89.7755
41 -90.0779 42 -90.6188 43 -76.3564 44 -76.6587 45 -76.8614
46 -76.8627 47 -76.5865 48 -75.9739 49 -76.8650 50 -76.8680
51 -76.3380 52 -76.6648 53 -76.8575 54 -76.8645 55 -76.6227
56 -76.7064 57 -76.8658 58 -76.8582 59 -39.8267 60 -40.1717
61 -40.2000 62 -39.7184 63 -40.2613 64 -40.1978 65 -40.1737
66 -40.1265 67 -39.7617 68 -40.1793 69 -40.1983 70 -39.7457
71 -40.2003 72 -40.1664 73 -38.5712 74 -69.2084 75 -80.8470
76 -80.2463 77 -80.7068 78 -80.8123 79 -78.1806 80 -79.6859
E-fermi : -0.7585 XC(G=0): -5.5290 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2187 2.00000
2 -25.0797 2.00000
3 -24.7079 2.00000
4 -24.3094 2.00000
5 -22.9464 2.00000
6 -22.6955 2.00000
7 -21.6006 2.00000
8 -21.5574 2.00000
9 -21.4420 2.00000
10 -21.0712 2.00000
11 -21.0692 2.00000
12 -21.0678 2.00000
13 -21.0626 2.00000
14 -20.8710 2.00000
15 -20.8113 2.00000
16 -20.7767 2.00000
17 -20.6310 2.00000
18 -20.5707 2.00000
19 -20.5703 2.00000
20 -20.2799 2.00000
21 -20.2373 2.00000
22 -20.1220 2.00000
23 -15.6858 2.00000
24 -12.2557 2.00000
25 -11.5789 2.00000
26 -11.2620 2.00000
27 -11.1805 2.00000
28 -10.8756 2.00000
29 -10.8043 2.00000
30 -10.6269 2.00000
31 -10.5173 2.00000
32 -10.3641 2.00000
33 -10.3109 2.00000
34 -10.2188 2.00000
35 -10.1840 2.00000
36 -10.1235 2.00000
37 -10.0718 2.00000
38 -9.9731 2.00000
39 -9.9235 2.00000
40 -9.9182 2.00000
41 -9.6325 2.00000
42 -9.5782 2.00000
43 -9.5142 2.00000
44 -9.4926 2.00000
45 -9.3810 2.00000
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48 -9.0489 2.00000
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50 -8.7718 2.00000
51 -8.7449 2.00000
52 -8.6136 2.00000
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55 -8.2614 2.00000
56 -8.0271 2.00000
57 -7.9985 2.00000
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62 -7.5299 2.00000
63 -7.4975 2.00000
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66 -7.0266 2.00000
67 -6.9948 2.00000
68 -6.9235 2.00000
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70 -6.8502 2.00000
71 -6.8112 2.00000
72 -6.7654 2.00000
73 -6.7362 2.00000
74 -6.6183 2.00000
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78 -6.2393 2.00000
79 -6.2027 2.00000
80 -6.1388 2.00000
81 -5.9500 2.00000
82 -5.8112 2.00000
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84 -5.7042 2.00000
85 -5.6551 2.00000
86 -5.6006 2.00000
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92 -5.2264 2.00000
93 -5.1870 2.00000
94 -5.1152 2.00000
95 -5.0592 2.00000
96 -4.9741 2.00000
97 -4.8959 2.00000
98 -4.8883 2.00000
99 -4.8823 2.00000
100 -4.8120 2.00000
101 -4.7472 2.00000
102 -4.7074 2.00000
103 -4.6365 2.00000
104 -4.6060 2.00000
105 -4.5669 2.00000
106 -4.5265 2.00000
107 -4.5249 2.00000
108 -4.4885 2.00000
109 -4.4352 2.00000
110 -4.4002 2.00000
111 -4.3609 2.00000
112 -4.3284 2.00000
113 -4.3172 2.00000
114 -4.2867 2.00000
115 -4.2210 2.00000
116 -4.1884 2.00000
117 -4.0981 2.00000
118 -4.0360 2.00000
119 -4.0257 2.00000
120 -3.9985 2.00000
121 -3.9874 2.00000
122 -3.9039 2.00000
123 -3.8242 2.00000
124 -3.7206 2.00000
125 -3.6539 2.00000
126 -3.6202 2.00000
127 -3.5920 2.00000
128 -3.5451 2.00000
129 -3.4725 2.00000
130 -3.4091 2.00000
131 -3.3965 2.00000
132 -3.3550 2.00000
133 -3.3104 2.00000
134 -3.2777 2.00000
135 -3.2363 2.00000
136 -3.0786 2.00000
137 -3.0366 2.00000
138 -2.5298 2.00000
139 -2.5160 2.00000
140 -2.5128 2.00000
141 -2.4163 2.00000
142 -2.3844 2.00000
143 -2.3398 2.00000
144 -2.2347 2.00000
145 -2.2279 2.00000
146 -2.2199 2.00000
147 -2.2007 2.00000
148 -2.1872 2.00000
149 -2.1382 2.00000
150 -2.1255 2.00000
151 -2.1116 2.00000
152 -2.0559 2.00000
153 -1.9660 2.00000
154 -1.9194 2.00000
155 -1.8583 2.00000
156 -1.8401 2.00000
157 -1.7246 2.00000
158 -1.6551 2.00000
159 -1.5318 2.00000
160 -1.3402 2.00031
161 -1.0610 2.05418
162 -0.8565 1.72890
163 -0.7114 0.61349
164 -0.5430 -0.06282
165 0.4088 -0.00000
166 0.7367 -0.00000
167 0.7426 -0.00000
168 0.8086 -0.00000
169 0.8115 -0.00000
170 0.8123 -0.00000
171 0.9815 -0.00000
172 1.0097 -0.00000
173 1.0627 -0.00000
174 1.0913 -0.00000
175 1.1676 -0.00000
176 1.2986 -0.00000
177 1.3366 -0.00000
178 1.4754 -0.00000
179 1.6486 -0.00000
180 1.6998 -0.00000
181 1.7941 -0.00000
182 1.8139 -0.00000
183 2.1689 -0.00000
184 2.1792 -0.00000
185 2.2461 -0.00000
186 2.3314 -0.00000
187 2.3388 -0.00000
188 2.3826 -0.00000
189 2.4948 -0.00000
190 2.5293 -0.00000
191 2.5774 -0.00000
192 2.5832 -0.00000
193 2.6225 -0.00000
194 2.6479 -0.00000
195 2.6773 -0.00000
196 2.9076 -0.00000
197 2.9170 -0.00000
198 2.9813 -0.00000
199 3.0918 -0.00000
200 3.2169 -0.00000
201 3.2776 -0.00000
202 3.2946 -0.00000
203 3.3011 -0.00000
204 3.3301 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2158 2.00000
2 -25.0815 2.00000
3 -24.7076 2.00000
4 -24.3086 2.00000
5 -22.9458 2.00000
6 -22.6945 2.00000
7 -21.4442 2.00000
8 -21.4414 2.00000
9 -21.4108 2.00000
10 -21.4085 2.00000
11 -21.2753 2.00000
12 -21.2553 2.00000
13 -20.7759 2.00000
14 -20.7515 2.00000
15 -20.7493 2.00000
16 -20.7119 2.00000
17 -20.7090 2.00000
18 -20.5714 2.00000
19 -20.4418 2.00000
20 -20.4196 2.00000
21 -20.2430 2.00000
22 -20.1255 2.00000
23 -15.6847 2.00000
24 -11.7261 2.00000
25 -11.7225 2.00000
26 -11.1016 2.00000
27 -11.0949 2.00000
28 -10.8786 2.00000
29 -10.8420 2.00000
30 -10.7179 2.00000
31 -10.7144 2.00000
32 -10.6420 2.00000
33 -10.5567 2.00000
34 -10.4299 2.00000
35 -10.4197 2.00000
36 -10.2541 2.00000
37 -10.1895 2.00000
38 -10.1800 2.00000
39 -10.1600 2.00000
40 -9.6853 2.00000
41 -9.6081 2.00000
42 -9.5832 2.00000
43 -9.4720 2.00000
44 -9.4504 2.00000
45 -9.3248 2.00000
46 -9.2852 2.00000
47 -9.2797 2.00000
48 -9.2331 2.00000
49 -9.1877 2.00000
50 -8.6684 2.00000
51 -8.5733 2.00000
52 -8.5546 2.00000
53 -8.3470 2.00000
54 -8.3374 2.00000
55 -8.2669 2.00000
56 -8.1742 2.00000
57 -8.0019 2.00000
58 -7.8464 2.00000
59 -7.6830 2.00000
60 -7.4376 2.00000
61 -7.4285 2.00000
62 -7.3802 2.00000
63 -7.3391 2.00000
64 -7.2723 2.00000
65 -7.2010 2.00000
66 -7.1642 2.00000
67 -6.9632 2.00000
68 -6.8451 2.00000
69 -6.7676 2.00000
70 -6.7361 2.00000
71 -6.5701 2.00000
72 -6.5342 2.00000
73 -6.4755 2.00000
74 -6.3552 2.00000
75 -6.2507 2.00000
76 -6.0434 2.00000
77 -5.9348 2.00000
78 -5.8734 2.00000
79 -5.8612 2.00000
80 -5.8306 2.00000
81 -5.7841 2.00000
82 -5.7512 2.00000
83 -5.6852 2.00000
84 -5.6162 2.00000
85 -5.5807 2.00000
86 -5.5587 2.00000
87 -5.4171 2.00000
88 -5.3648 2.00000
89 -5.3469 2.00000
90 -5.3121 2.00000
91 -5.2598 2.00000
92 -5.2574 2.00000
93 -5.2484 2.00000
94 -5.1331 2.00000
95 -5.1110 2.00000
96 -5.0633 2.00000
97 -5.0327 2.00000
98 -4.9635 2.00000
99 -4.9001 2.00000
100 -4.8914 2.00000
101 -4.8577 2.00000
102 -4.8162 2.00000
103 -4.8037 2.00000
104 -4.7942 2.00000
105 -4.7065 2.00000
106 -4.6568 2.00000
107 -4.5838 2.00000
108 -4.4973 2.00000
109 -4.4422 2.00000
110 -4.4286 2.00000
111 -4.3905 2.00000
112 -4.3796 2.00000
113 -4.3523 2.00000
114 -4.2962 2.00000
115 -4.2693 2.00000
116 -4.2223 2.00000
117 -4.1781 2.00000
118 -4.1284 2.00000
119 -4.0748 2.00000
120 -4.0533 2.00000
121 -4.0232 2.00000
122 -3.9052 2.00000
123 -3.8996 2.00000
124 -3.8358 2.00000
125 -3.7907 2.00000
126 -3.7581 2.00000
127 -3.7084 2.00000
128 -3.6552 2.00000
129 -3.6246 2.00000
130 -3.5470 2.00000
131 -3.4964 2.00000
132 -3.3593 2.00000
133 -3.2959 2.00000
134 -3.2455 2.00000
135 -3.2406 2.00000
136 -3.1690 2.00000
137 -3.1479 2.00000
138 -3.1129 2.00000
139 -2.9955 2.00000
140 -2.9696 2.00000
141 -2.9362 2.00000
142 -2.8877 2.00000
143 -2.8036 2.00000
144 -2.7786 2.00000
145 -2.5671 2.00000
146 -2.4700 2.00000
147 -2.4355 2.00000
148 -2.3823 2.00000
149 -2.2350 2.00000
150 -2.2217 2.00000
151 -2.2060 2.00000
152 -2.1121 2.00000
153 -2.0931 2.00000
154 -2.0695 2.00000
155 -2.0271 2.00000
156 -1.9324 2.00000
157 -1.9209 2.00000
158 -1.8088 2.00000
159 -1.7714 2.00000
160 -1.7346 2.00000
161 -1.7286 2.00000
162 -1.5907 2.00000
163 -1.5760 2.00000
164 -0.7143 0.63622
165 0.4834 -0.00000
166 0.4943 -0.00000
167 0.9493 -0.00000
168 0.9526 -0.00000
169 1.6310 -0.00000
170 1.6741 -0.00000
171 1.7100 -0.00000
172 1.7227 -0.00000
173 1.7463 -0.00000
174 1.7617 -0.00000
175 1.8948 -0.00000
176 1.8999 -0.00000
177 2.0786 -0.00000
178 2.1049 -0.00000
179 2.2910 -0.00000
180 2.3039 -0.00000
181 2.3505 -0.00000
182 2.3746 -0.00000
183 2.4702 -0.00000
184 2.4789 -0.00000
185 2.4811 -0.00000
186 2.5057 -0.00000
187 2.5127 -0.00000
188 2.5223 -0.00000
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190 2.7153 -0.00000
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192 2.7817 -0.00000
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195 3.4238 -0.00000
196 3.4392 -0.00000
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199 3.5925 -0.00000
200 3.5986 -0.00000
201 3.6260 -0.00000
202 3.6449 -0.00000
203 3.6984 -0.00000
204 3.7842 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2182 2.00000
2 -25.0793 2.00000
3 -24.7075 2.00000
4 -24.3090 2.00000
5 -22.9459 2.00000
6 -22.6950 2.00000
7 -21.5835 2.00000
8 -21.5753 2.00000
9 -21.4417 2.00000
10 -21.0706 2.00000
11 -21.0689 2.00000
12 -21.0682 2.00000
13 -21.0627 2.00000
14 -20.8709 2.00000
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128 -3.3728 2.00000
129 -3.3333 2.00000
130 -3.3180 2.00000
131 -3.3105 2.00000
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135 -3.0352 2.00000
136 -3.0037 2.00000
137 -2.8642 2.00000
138 -2.8401 2.00000
139 -2.7242 2.00000
140 -2.6743 2.00000
141 -2.5929 2.00000
142 -2.5891 2.00000
143 -2.5259 2.00000
144 -2.5094 2.00000
145 -2.4433 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 29769.73847-35442.76775 29298.94385 141.62989 -17.03923 26.26500
Hartree 34190.49821-29097.17608 33230.58363 66.94387 -2.05926 31.96635
E(xc) -1328.02726 -1329.16640 -1327.12424 0.33873 -0.14474 -0.12996
Local -68224.88373 60274.75194-66746.39620 -206.08629 12.30609 -67.55364
n-local 894.43803 902.83845 909.96140 -0.08047 0.23453 1.99174
augment -22.48487 -20.18912 -24.93932 -0.46908 0.27598 1.47691
Kinetic 4572.28736 4545.33095 4494.96704 -4.96374 7.00744 5.50832
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.8771382 -21.8213558 -19.4471808 -2.6871004 0.5808058 -0.4752797
in kB -2.9534379 -16.6225748 -14.8140299 -2.0469181 0.4424330 -0.3620477
external PRESSURE = -11.4633475 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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-.417E+02 0.111E+03 0.312E+02 0.470E+02 -.111E+03 -.359E+02 -.530E+01 0.861E+00 0.470E+01 -.129E-03 0.213E-03 0.111E-03
0.400E+02 -.845E+02 -.281E+02 -.449E+02 0.855E+02 0.324E+02 0.497E+01 -.100E+01 -.432E+01 0.416E-03 -.623E-03 -.698E-03
0.251E+02 -.115E+03 0.220E+02 -.279E+02 0.121E+03 -.293E+02 0.223E+01 -.594E+01 0.630E+01 -.153E-03 -.833E-03 0.415E-03
-.416E+02 0.110E+03 -.309E+02 0.469E+02 -.111E+03 0.356E+02 -.529E+01 0.866E+00 -.470E+01 -.804E-04 0.216E-03 -.154E-04
-.412E+02 0.110E+03 0.302E+02 0.465E+02 -.110E+03 -.348E+02 -.528E+01 0.889E+00 0.464E+01 -.502E-04 0.375E-03 0.256E-04
-.307E+02 -.118E+03 0.236E+02 0.357E+02 0.124E+03 -.239E+02 -.515E+01 -.601E+01 0.194E+00 0.420E-03 -.249E-03 0.711E-04
0.365E+02 -.830E+02 0.290E+02 -.415E+02 0.838E+02 -.332E+02 0.503E+01 -.908E+00 0.429E+01 -.358E-03 -.547E-03 -.650E-03
-.413E+02 0.110E+03 -.311E+02 0.466E+02 -.111E+03 0.358E+02 -.528E+01 0.824E+00 -.469E+01 -.123E-03 0.375E-03 -.143E-03
-.416E+02 0.110E+03 0.311E+02 0.469E+02 -.111E+03 -.358E+02 -.530E+01 0.871E+00 0.470E+01 -.103E-03 0.211E-03 0.882E-04
0.335E+02 -.839E+02 -.327E+02 -.383E+02 0.848E+02 0.370E+02 0.486E+01 -.907E+00 -.438E+01 0.476E-03 -.652E-03 -.756E-03
-.417E+02 0.110E+03 -.310E+02 0.470E+02 -.111E+03 0.357E+02 -.530E+01 0.852E+00 -.470E+01 -.986E-04 0.213E-03 -.341E-04
-.412E+02 0.110E+03 0.304E+02 0.465E+02 -.110E+03 -.351E+02 -.527E+01 0.842E+00 0.465E+01 -.892E-04 0.377E-03 0.528E-04
0.128E+01 -.523E+02 0.538E+01 -.767E+00 0.425E+02 -.678E+01 -.492E+00 0.829E+01 0.131E+01 -.193E-03 0.121E-02 0.253E-03
0.433E+02 -.539E+03 -.862E+02 -.499E+02 0.553E+03 0.898E+02 0.644E+01 -.142E+02 -.389E+01 -.184E-02 -.796E-03 0.227E-02
-.210E+03 -.798E+03 -.744E+02 0.254E+03 0.814E+03 0.663E+02 -.447E+02 -.160E+02 0.813E+01 0.295E-02 -.348E-02 0.265E-02
0.912E+02 -.799E+03 0.355E+03 -.996E+02 0.815E+03 -.397E+03 0.813E+01 -.171E+02 0.427E+02 -.229E-02 -.239E-02 -.281E-02
0.503E+02 -.798E+03 -.331E+03 -.642E+02 0.815E+03 0.375E+03 0.140E+02 -.171E+02 -.432E+02 0.882E-03 -.365E-02 0.367E-02
0.193E+03 -.751E+03 -.113E+02 -.227E+03 0.760E+03 0.236E+02 0.329E+02 -.939E+01 -.123E+02 -.300E-02 -.352E-02 -.201E-03
0.289E+02 -.860E+03 -.513E+02 -.320E+02 0.912E+03 0.593E+02 0.298E+01 -.499E+02 -.774E+01 -.534E-03 0.412E-02 0.888E-03
-.222E+03 -.797E+03 0.261E+03 0.238E+03 0.807E+03 -.270E+03 -.163E+02 -.113E+02 0.940E+01 0.277E-02 -.456E-03 -.709E-02
-----------------------------------------------------------------------------------------------
-.101E+03 0.521E+02 0.458E+02 0.000E+00 -.125E-11 0.000E+00 0.101E+03 -.520E+02 -.457E+02 -.220E-02 -.615E-01 -.291E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50690 7.79304 0.68006 0.002180 0.000088 -0.021753
6.51150 9.75799 4.81646 0.006400 -0.012349 0.012407
0.75894 7.78689 2.08548 0.001038 -0.005024 0.025446
0.76032 9.71202 3.44216 -0.006070 0.001013 -0.014228
6.58390 13.73193 4.73974 -0.031718 0.140270 0.199583
0.78787 13.61474 3.31596 0.019237 0.001569 -0.048802
6.49295 11.62509 0.71982 0.000637 -0.019034 -0.011781
6.47895 5.81984 4.79082 0.002640 -0.001958 0.025516
0.76085 11.61323 2.08174 -0.006161 0.016441 0.014687
0.73008 5.80075 3.40178 0.001724 -0.000968 -0.026470
2.58603 16.69300 5.65043 0.576313 -0.097391 -0.187082
6.51106 7.80247 6.12306 0.000932 -0.009102 -0.022656
6.50839 9.73568 10.17647 0.005659 0.009776 0.025406
0.76116 7.82959 7.52439 0.000579 -0.008936 0.024706
0.76851 9.81688 8.80896 -0.008873 -0.026686 -0.006068
6.52486 13.60735 10.29101 -0.084309 0.024481 0.060752
0.77955 13.67597 8.93689 0.055727 1.976225 -0.730688
6.52171 11.75818 6.07838 -0.009528 0.012761 -0.027006
6.47918 5.80050 10.21401 0.000352 0.001269 0.021979
0.77038 11.79558 7.48438 -0.004818 -0.093633 -0.016511
0.73277 5.82889 8.83266 0.002333 0.001424 -0.024687
2.67558 7.79351 0.68155 0.000519 -0.004191 -0.023258
2.68092 9.74325 4.80670 -0.008823 0.011254 0.015232
4.59175 7.79808 2.08481 0.002932 -0.002757 0.032013
4.59983 9.72531 3.44417 0.005429 -0.017799 0.004604
2.68940 13.65886 4.69497 0.103751 0.540636 0.271427
4.64966 13.70102 3.38190 -0.013972 -0.045381 -0.133123
2.70615 11.61979 0.74046 -0.002966 0.011814 -0.018356
2.64545 5.81156 4.78912 0.002922 0.004537 0.028256
4.60902 11.67030 2.15194 0.029146 -0.056992 -0.058463
4.56270 5.81012 3.40361 0.001258 0.004649 -0.028891
2.67243 7.79348 6.12194 0.004719 -0.000449 -0.033213
2.68831 9.73798 10.18227 -0.010337 0.009959 0.031470
4.59121 7.81189 7.51340 0.002167 0.001109 0.032039
4.59760 9.78951 8.80133 0.002379 0.002719 -0.023346
2.70003 13.59933 10.31478 0.019622 0.056377 0.041072
4.59924 13.69339 8.90535 -0.020907 -0.158229 0.087400
2.69029 11.72909 6.08750 -0.002076 0.090276 -0.020816
2.64840 5.80084 10.21553 0.003272 -0.000090 0.021463
4.60608 11.77074 7.48709 0.012514 0.010336 0.065145
4.56318 5.81967 8.83079 0.004024 -0.002565 -0.025876
4.60905 16.72272 8.07234 -0.237912 0.175950 -0.213540
2.61560 15.00201 5.68212 0.510296 0.669621 -0.554549
0.86488 14.93280 2.27358 -0.062535 -0.003494 -0.035512
2.56282 4.50790 5.85847 0.004600 0.005885 -0.006112
0.64503 4.49049 2.34046 0.001642 0.000120 0.004640
2.78361 14.92712 0.50402 -0.032773 -0.061175 0.008694
0.87721 15.27400 8.38281 0.625586 -2.425973 2.003451
2.56256 4.49583 0.44511 0.000648 -0.003129 -0.004782
0.64824 4.54640 7.73891 0.000050 -0.001922 0.003298
6.62513 15.00698 5.80038 0.051519 -0.072055 -0.140937
4.72172 14.96652 2.27391 -0.114342 0.002517 0.061789
6.39274 4.51890 5.86307 0.003205 -0.000620 -0.007150
4.47972 4.50191 2.33964 0.002699 0.002835 0.006358
6.60823 14.94228 0.47297 -0.058805 -0.038053 0.032872
4.54924 15.09422 8.04602 0.136129 -0.032580 0.091243
6.39459 4.49566 0.44367 0.001601 -0.002009 -0.004663
4.47792 4.53226 7.74272 0.002850 -0.004414 0.005513
0.09769 15.04415 1.62191 0.043206 -0.024448 0.039066
7.15298 4.43643 6.51548 0.000089 0.004407 -0.002245
1.40379 4.40140 1.68875 -0.000396 0.003347 0.001946
2.01353 15.04092 1.15622 0.061537 -0.014810 -0.068798
0.62644 15.88046 7.69556 -0.495034 0.474047 -1.062324
7.15305 4.40572 1.09583 0.000776 0.001004 -0.001625
1.41069 4.45210 7.09048 0.000488 0.002330 0.000468
7.28372 15.73805 5.75158 -0.172204 -0.132458 -0.136957
3.94206 15.06709 1.62980 0.067385 -0.044814 0.100246
3.32173 4.42365 6.51181 0.001662 0.005599 -0.003889
5.23826 4.41128 1.68778 0.000096 0.003909 0.001398
5.84758 15.04318 1.14013 0.060785 -0.005420 -0.070742
3.32158 4.40785 1.09670 -0.000839 0.003126 -0.000064
5.23926 4.44471 7.09193 -0.000084 0.000766 0.001821
3.38960 19.00291 7.02515 0.024610 -1.504924 -0.088868
3.47625 17.39874 6.96711 -0.145242 -0.420913 -0.284987
6.10460 17.19977 7.80829 -0.108473 0.000869 0.013626
2.26329 17.22081 4.16098 -0.237331 -0.334139 0.228802
4.16978 17.24146 9.51360 0.106836 -0.072608 0.079374
1.05160 16.84919 6.24583 -0.341916 0.299019 -0.011945
3.33455 19.92523 7.16756 -0.116256 2.086505 0.250526
4.35669 17.57605 5.22819 -0.243992 -0.907346 0.227027
-----------------------------------------------------------------------------------
total drift: 0.052980 0.020370 0.074301
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.8367513831 eV
energy without entropy= -444.7967924933 energy(sigma->0) = -444.82343175
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.925 0.057 1.706
2 0.723 0.928 0.061 1.713
3 0.724 0.926 0.057 1.707
4 0.723 0.933 0.062 1.718
5 0.703 0.920 0.163 1.787
6 0.709 0.931 0.153 1.793
7 0.726 0.939 0.059 1.724
8 0.706 0.915 0.148 1.769
9 0.726 0.939 0.060 1.725
10 0.706 0.916 0.148 1.771
11 0.603 0.879 0.437 1.918
12 0.725 0.927 0.057 1.709
13 0.723 0.930 0.062 1.715
14 0.725 0.923 0.057 1.705
15 0.724 0.918 0.060 1.702
16 0.712 0.922 0.152 1.786
17 0.703 0.887 0.153 1.743
18 0.726 0.920 0.056 1.702
19 0.706 0.917 0.149 1.772
20 0.726 0.919 0.056 1.700
21 0.706 0.915 0.148 1.770
22 0.724 0.925 0.057 1.706
23 0.723 0.928 0.061 1.713
24 0.724 0.925 0.057 1.706
25 0.723 0.933 0.063 1.719
26 0.705 0.913 0.160 1.778
27 0.710 0.917 0.150 1.778
28 0.726 0.939 0.059 1.724
29 0.706 0.915 0.148 1.769
30 0.727 0.933 0.058 1.718
31 0.706 0.915 0.148 1.770
32 0.725 0.928 0.057 1.710
33 0.723 0.929 0.062 1.714
34 0.725 0.925 0.057 1.707
35 0.723 0.923 0.060 1.707
36 0.711 0.921 0.152 1.784
37 0.705 0.912 0.167 1.784
38 0.725 0.922 0.056 1.704
39 0.706 0.917 0.149 1.772
40 0.725 0.918 0.055 1.698
41 0.706 0.915 0.148 1.770
42 0.627 0.955 0.489 2.072
43 1.241 2.938 0.005 4.183
44 1.247 2.935 0.009 4.191
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.188
47 1.247 2.934 0.009 4.190
48 1.231 2.962 0.008 4.201
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.188
51 1.243 2.940 0.009 4.193
52 1.246 2.934 0.009 4.189
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.188
55 1.248 2.932 0.009 4.188
56 1.238 2.972 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 0.142
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.135 0.006 0.000 0.141
63 0.152 0.007 0.000 0.159
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.144 0.006 0.000 0.150
67 0.135 0.006 0.000 0.141
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.135 0.006 0.000 0.141
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.145 0.009 0.001 0.155
74 1.027 2.025 0.007 3.059
75 1.474 3.749 0.006 5.229
76 1.475 3.745 0.006 5.226
77 1.475 3.746 0.006 5.227
78 1.470 3.760 0.004 5.235
79 1.470 3.767 0.008 5.245
80 1.493 3.623 0.003 5.119
--------------------------------------------------
tot 61.82 110.25 4.95 177.02
total amount of memory used by VASP MPI-rank0 810233. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9218. 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): 842.381
User time (sec): 840.649
System time (sec): 1.732
Elapsed time (sec): 842.454
Maximum memory used (kb): 1590256.
Average memory used (kb): N/A
Minor page faults: 174443
Major page faults: 0
Voluntary context switches: 8972