iterations/neb0_image08_iter20_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 12:33:45
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 2.36
3 0.099 0.308 0.192- 4 2.35 1 2.38 22 2.38 10 2.38
4 0.099 0.384 0.318- 9 2.34 3 2.35 2 2.36 23 2.36
5 0.860 0.543 0.438- 51 1.64 6 2.36 27 2.37 18 2.38
6 0.103 0.538 0.305- 44 1.68 9 2.35 5 2.36 26 2.36
7 0.847 0.459 0.067- 13 2.34 16 2.35 9 2.36 30 2.37
8 0.846 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 7 2.36 28 2.36
10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38
11 0.346 0.661 0.519- 76 1.62 43 1.70 74 1.73 78 1.75 80 1.80
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.385 0.939- 7 2.34 35 2.35 1 2.36 15 2.36
14 0.100 0.309 0.695- 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 1.67 7 2.35 17 2.38 37 2.38
17 0.103 0.543 0.822- 48 1.60 16 2.38 36 2.39 20 2.41
18 0.851 0.464 0.560- 2 2.36 20 2.38 40 2.38 5 2.38
19 0.846 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.101 0.466 0.690- 18 2.38 38 2.38 15 2.38 17 2.41
21 0.096 0.230 0.815- 50 1.69 39 2.36 19 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 0.443- 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 2.38
25 0.600 0.384 0.318- 30 2.33 2 2.35 23 2.35 24 2.36
26 0.351 0.541 0.435- 43 1.64 6 2.36 27 2.37 38 2.39
27 0.607 0.541 0.312- 52 1.68 26 2.37 30 2.37 5 2.37
28 0.354 0.459 0.069- 33 2.34 36 2.34 9 2.36 30 2.37
29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.602 0.461 0.199- 25 2.33 7 2.37 28 2.37 27 2.37
31 0.596 0.230 0.314- 54 1.69 8 2.37 29 2.37 24 2.38
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 0.309 0.693- 35 2.36 12 2.37 32 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 0.353 0.537 0.953- 47 1.67 28 2.34 37 2.38 17 2.39
37 0.601 0.541 0.821- 56 1.64 36 2.38 16 2.38 40 2.38
38 0.351 0.463 0.561- 23 2.36 40 2.38 20 2.38 26 2.39
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.465 0.691- 35 2.38 38 2.38 18 2.38 37 2.38
41 0.596 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.598 0.661 0.745- 77 1.60 75 1.60 56 1.65 74 1.70
43 0.344 0.594 0.521- 26 1.64 11 1.70
44 0.113 0.589 0.209- 59 1.01 6 1.68
45 0.335 0.178 0.540- 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 1.67
48 0.112 0.603 0.779- 63 1.00 17 1.60
49 0.335 0.178 0.041- 71 1.00 39 1.69
50 0.085 0.180 0.714- 65 1.01 21 1.69
51 0.868 0.592 0.537- 66 0.98 5 1.64
52 0.616 0.591 0.210- 67 1.01 27 1.68
53 0.834 0.179 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 1.01 16 1.67
56 0.595 0.596 0.743- 37 1.64 42 1.65
57 0.835 0.178 0.041- 64 1.00 19 1.69
58 0.585 0.179 0.714- 72 1.01 41 1.69
59 0.013 0.594 0.150- 44 1.01
60 0.934 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.594 0.107- 47 1.01
63 0.093 0.626 0.707- 48 1.00
64 0.934 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.951 0.621 0.532- 51 0.98
67 0.515 0.595 0.151- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.684 0.174 0.156- 54 1.00
70 0.763 0.594 0.105- 55 1.01
71 0.434 0.174 0.101- 49 1.00
72 0.684 0.176 0.654- 58 1.01
73 0.442 0.751 0.648- 79 0.99
74 0.446 0.688 0.648- 42 1.70 11 1.73
75 0.794 0.680 0.721- 42 1.60
76 0.275 0.680 0.386- 11 1.62
77 0.543 0.680 0.880- 42 1.60
78 0.136 0.665 0.582- 11 1.75
79 0.435 0.789 0.662- 73 0.99
80 0.566 0.676 0.470- 11 1.80
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)
0.849344520 0.307844940 0.062564830
0.849945790 0.385295340 0.444421010
0.099266270 0.307562230 0.192484360
0.099376710 0.383577820 0.317534080
0.859768400 0.542722160 0.438443490
0.102909010 0.537687470 0.305445600
0.847173090 0.459084920 0.066517900
0.845684050 0.229907200 0.442219470
0.099293210 0.458663460 0.192168400
0.095421170 0.229137000 0.313689590
0.345974420 0.660950260 0.518580940
0.849886260 0.308158480 0.565018350
0.849341640 0.384575200 0.939082240
0.099560040 0.309374690 0.694546120
0.100456710 0.387871230 0.812990670
0.851467020 0.537366970 0.950379390
0.102767420 0.542513760 0.822054100
0.851063370 0.464385290 0.560293360
0.845680190 0.229154070 0.942566540
0.100762080 0.465907170 0.690321440
0.095843670 0.230317260 0.814918280
0.349367210 0.307866370 0.062705450
0.349964860 0.384736180 0.443434590
0.599411780 0.308075400 0.192447750
0.600481520 0.384105630 0.317906060
0.350983670 0.540706830 0.434655860
0.607065620 0.541281440 0.311857930
0.353649300 0.458930760 0.068614960
0.345329420 0.229561410 0.442064280
0.601906370 0.461026820 0.199139040
0.595597010 0.229587420 0.313933750
0.348881050 0.307799360 0.564808370
0.351131640 0.384713290 0.939716690
0.599289620 0.308593110 0.693459790
0.600129460 0.386697600 0.812090570
0.353211330 0.537080000 0.952665700
0.600714070 0.540811450 0.820813620
0.351417750 0.463354400 0.561177570
0.345830500 0.229170680 0.942717780
0.601369210 0.464886010 0.690985080
0.595659870 0.229905190 0.814666070
0.597649890 0.661293940 0.744641080
0.343897620 0.593700350 0.521249690
0.112925540 0.589473310 0.209200350
0.334612360 0.178041070 0.540434020
0.084321420 0.177393090 0.215952860
0.363270140 0.589383740 0.046521970
0.112323850 0.602900480 0.779387170
0.334587970 0.177657950 0.041055120
0.084753710 0.179734350 0.713985890
0.868231210 0.591799460 0.537043100
0.615789220 0.591212500 0.210389140
0.834375680 0.178500850 0.540870410
0.584779470 0.177931520 0.215917120
0.861846470 0.590018870 0.043565370
0.595227000 0.596090600 0.742875010
0.834625470 0.177645790 0.040914090
0.584501100 0.179086430 0.714388210
0.013099870 0.594140510 0.149580930
0.933542570 0.175253150 0.601099970
0.183333800 0.173870200 0.155824630
0.263192420 0.593985990 0.106702080
0.093256990 0.626403800 0.706790160
0.933614040 0.174050100 0.101062720
0.184280930 0.175942430 0.654202060
0.950876310 0.621408670 0.531556810
0.515026790 0.595166500 0.150868150
0.433619890 0.174706030 0.600727470
0.683743230 0.174327200 0.155758880
0.763411280 0.594153730 0.105199050
0.433613450 0.174173600 0.101189230
0.683847720 0.175595630 0.654351650
0.442389360 0.750642180 0.648071600
0.446167080 0.687557620 0.647649820
0.794241510 0.679798000 0.720531920
0.274606520 0.680176720 0.385665340
0.543159240 0.680498020 0.879734340
0.136069190 0.664625720 0.581551810
0.435239950 0.789224410 0.661667410
0.565616120 0.675923500 0.469973670
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)
0.84934452 0.30784494 0.06256483
0.84994579 0.38529534 0.44442101
0.09926627 0.30756223 0.19248436
0.09937671 0.38357782 0.31753408
0.85976840 0.54272216 0.43844349
0.10290901 0.53768747 0.30544560
0.84717309 0.45908492 0.06651790
0.84568405 0.22990720 0.44221947
0.09929321 0.45866346 0.19216840
0.09542117 0.22913700 0.31368959
0.34597442 0.66095026 0.51858094
0.84988626 0.30815848 0.56501835
0.84934164 0.38457520 0.93908224
0.09956004 0.30937469 0.69454612
0.10045671 0.38787123 0.81299067
0.85146702 0.53736697 0.95037939
0.10276742 0.54251376 0.82205410
0.85106337 0.46438529 0.56029336
0.84568019 0.22915407 0.94256654
0.10076208 0.46590717 0.69032144
0.09584367 0.23031726 0.81491828
0.34936721 0.30786637 0.06270545
0.34996486 0.38473618 0.44343459
0.59941178 0.30807540 0.19244775
0.60048152 0.38410563 0.31790606
0.35098367 0.54070683 0.43465586
0.60706562 0.54128144 0.31185793
0.35364930 0.45893076 0.06861496
0.34532942 0.22956141 0.44206428
0.60190637 0.46102682 0.19913904
0.59559701 0.22958742 0.31393375
0.34888105 0.30779936 0.56480837
0.35113164 0.38471329 0.93971669
0.59928962 0.30859311 0.69345979
0.60012946 0.38669760 0.81209057
0.35321133 0.53708000 0.95266570
0.60071407 0.54081145 0.82081362
0.35141775 0.46335440 0.56117757
0.34583050 0.22917068 0.94271778
0.60136921 0.46488601 0.69098508
0.59565987 0.22990519 0.81466607
0.59764989 0.66129394 0.74464108
0.34389762 0.59370035 0.52124969
0.11292554 0.58947331 0.20920035
0.33461236 0.17804107 0.54043402
0.08432142 0.17739309 0.21595286
0.36327014 0.58938374 0.04652197
0.11232385 0.60290048 0.77938717
0.33458797 0.17765795 0.04105512
0.08475371 0.17973435 0.71398589
0.86823121 0.59179946 0.53704310
0.61578922 0.59121250 0.21038914
0.83437568 0.17850085 0.54087041
0.58477947 0.17793152 0.21591712
0.86184647 0.59001887 0.04356537
0.59522700 0.59609060 0.74287501
0.83462547 0.17764579 0.04091409
0.58450110 0.17908643 0.71438821
0.01309987 0.59414051 0.14958093
0.93354257 0.17525315 0.60109997
0.18333380 0.17387020 0.15582463
0.26319242 0.59398599 0.10670208
0.09325699 0.62640380 0.70679016
0.93361404 0.17405010 0.10106272
0.18428093 0.17594243 0.65420206
0.95087631 0.62140867 0.53155681
0.51502679 0.59516650 0.15086815
0.43361989 0.17470603 0.60072747
0.68374323 0.17432720 0.15575888
0.76341128 0.59415373 0.10519905
0.43361345 0.17417360 0.10118923
0.68384772 0.17559563 0.65435165
0.44238936 0.75064218 0.64807160
0.44616708 0.68755762 0.64764982
0.79424151 0.67979800 0.72053192
0.27460652 0.68017672 0.38566534
0.54315924 0.68049802 0.87973434
0.13606919 0.66462572 0.58155181
0.43523995 0.78922441 0.66166741
0.56561612 0.67592350 0.46997367
position of ions in cartesian coordinates (Angst):
6.50861199 7.79654252 0.67803133
6.51321958 9.75806684 4.81630603
0.76068735 7.78938255 2.08600306
0.76153367 9.71456858 3.44119938
6.58849123 13.74508997 4.75152610
0.78860203 13.61758040 3.31019338
6.49197211 11.62687650 0.72087178
6.48056144 5.82267573 4.79244737
0.76089380 11.61620252 2.08257891
0.73122197 5.80316949 3.39953565
2.65123658 16.73935847 5.61999648
6.51276340 7.80448330 6.12325076
6.50858992 9.73982843 10.17707840
0.76293854 7.83528527 7.52697688
0.76980981 9.82330435 8.81059127
6.52487692 13.60946336 10.29950855
0.78751702 13.73981199 8.90881402
6.52178371 11.76111473 6.07204482
6.48053186 5.80360181 10.21483866
0.77214990 11.79965817 7.48119293
0.73445963 5.83306099 8.83148128
2.67723587 7.79708526 0.67955527
2.68181572 9.74390544 4.80561594
4.59335241 7.80237920 2.08560630
4.60154994 9.72793601 3.44523063
2.68962296 13.69404932 4.71047857
4.65200455 13.70860201 3.37968547
2.71004995 11.62297221 0.74359816
2.64629388 5.81391818 4.79076554
4.61246870 11.67605745 2.15812155
4.56411945 5.81457692 3.40218167
2.67351037 7.79538815 6.12097516
2.69075687 9.74332573 10.18395410
4.59241629 7.81549082 7.51520404
4.59885206 9.79358076 8.80083665
2.70669374 13.60219550 10.32428588
4.60333199 13.69669894 8.89537061
2.69294936 11.73500621 6.08162723
2.65013370 5.80402248 10.21647769
4.60835239 11.77379607 7.48838497
4.56460115 5.82262482 8.82874801
4.57985087 16.74806258 8.06986899
2.63532185 15.03617380 5.64891842
0.86535971 14.92911894 2.26715859
2.56416798 4.50910375 5.85682399
0.64616347 4.49269288 2.34033729
2.78377541 14.92685048 0.50417068
0.86074889 15.26917814 8.44642140
2.56398107 4.49940077 0.44492501
0.64947616 4.55198809 7.73765073
6.65334259 14.98803148 5.82007571
4.71885437 14.97316602 2.28004181
6.39390427 4.52074823 5.86155326
4.48122356 4.50632926 2.33994997
6.60441568 14.94293591 0.47212924
4.56128402 15.09670975 8.05072963
6.39581844 4.49909281 0.44339663
4.47909038 4.53557874 7.74201077
0.10038561 15.04732138 1.62104743
7.15383007 4.43849633 6.51427666
1.40490524 4.40347146 1.68871203
2.01686983 15.04340798 1.15635818
0.71463764 15.86442792 7.65966873
7.15437775 4.40802764 1.09524297
1.41216319 4.45595317 7.08975782
7.28666025 15.73792026 5.76061935
3.94670179 15.07330581 1.63499737
3.32287258 4.42463986 6.51023978
5.23959275 4.41504553 1.68799948
5.85009698 15.04765620 1.14006946
3.32282323 4.41115543 1.09661399
5.24039346 4.44717004 7.09137896
3.39007390 19.01091398 7.02332043
3.41902295 17.41322180 7.01874949
6.08635212 17.21670011 7.80859176
2.10433722 17.22629165 4.17955556
4.16228357 17.23442895 9.53390977
1.04271181 16.83244391 6.30242817
3.33528726 19.98805525 7.17066176
4.33437289 17.11857375 5.09322685
--------------------------------------------------------------------------------------------------------
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 810220. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9205. 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 2358
Maximum index for augmentation-charges 4214 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2100899E+04 (-0.1160237E+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 = 23866.82811588
-Hartree energ DENC = -38045.45072507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.04593099
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00304918
eigenvalues EBANDS = -530.61476378
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2100.89896009 eV
energy without entropy = 2100.89591090 energy(sigma->0) = 2100.89794369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.2240714E+04 (-0.2151227E+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 = 23866.82811588
-Hartree energ DENC = -38045.45072507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.04593099
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01777587
eigenvalues EBANDS = -2771.34389864
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.81544809 eV
energy without entropy = -139.83322396 energy(sigma->0) = -139.82137338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.3262349E+03 (-0.3229167E+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 = 23866.82811588
-Hartree energ DENC = -38045.45072507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.04593099
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02177095
eigenvalues EBANDS = -3097.53927694
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.05037321 eV
energy without entropy = -466.02860226 energy(sigma->0) = -466.04311622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1247481E+02 (-0.1242571E+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 = 23866.82811588
-Hartree energ DENC = -38045.45072507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.04593099
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02338313
eigenvalues EBANDS = -3110.01247754
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.52518599 eV
energy without entropy = -478.50180286 energy(sigma->0) = -478.51739161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.4623651E+00 (-0.4621314E+00)
number of electron 325.9999818 magnetization
augmentation part 12.2118608 magnetization
Broyden mixing:
rms(total) = 0.42675E+01 rms(broyden)= 0.42641E+01
rms(prec ) = 0.44553E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23866.82811588
-Hartree energ DENC = -38045.45072507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.04593099
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02343688
eigenvalues EBANDS = -3110.47478888
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.98755107 eV
energy without entropy = -478.96411419 energy(sigma->0) = -478.97973878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.3128009E+02 (-0.1446540E+02)
number of electron 325.9999825 magnetization
augmentation part 9.3943463 magnetization
Broyden mixing:
rms(total) = 0.26937E+01 rms(broyden)= 0.26916E+01
rms(prec ) = 0.27500E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9067
0.9067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23866.82811588
-Hartree energ DENC = -38450.84897347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.34926451
PAW double counting = 19870.44014929 -19201.47223505
entropy T*S EENTRO = 0.01888409
eigenvalues EBANDS = -2693.90454216
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.70746270 eV
energy without entropy = -447.72634679 energy(sigma->0) = -447.71375740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.9206975E-01 (-0.3146185E+01)
number of electron 325.9999830 magnetization
augmentation part 9.1130192 magnetization
Broyden mixing:
rms(total) = 0.13414E+01 rms(broyden)= 0.13393E+01
rms(prec ) = 0.14089E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0015
1.1979 0.8052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23866.82811588
-Hartree energ DENC = -38498.77087846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.21227399
PAW double counting = 26788.01172717 -26118.94578968
entropy T*S EENTRO = -0.01052495
eigenvalues EBANDS = -2649.82219112
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.61539295 eV
energy without entropy = -447.60486801 energy(sigma->0) = -447.61188464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2512
total energy-change (2. order) : 0.4709179E+00 (-0.7490417E+00)
number of electron 325.9999825 magnetization
augmentation part 8.9856522 magnetization
Broyden mixing:
rms(total) = 0.98781E+00 rms(broyden)= 0.98494E+00
rms(prec ) = 0.10638E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0240
1.2857 1.2857 0.5006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23866.82811588
-Hartree energ DENC = -38507.17232868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.87176657
PAW double counting = 30716.17212625 -30046.80288747
entropy T*S EENTRO = 0.00613739
eigenvalues EBANDS = -2643.92927923
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.14447509 eV
energy without entropy = -447.15061248 energy(sigma->0) = -447.14652089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.1382474E+01 (-0.7277082E+00)
number of electron 325.9999832 magnetization
augmentation part 9.4191666 magnetization
Broyden mixing:
rms(total) = 0.55023E+00 rms(broyden)= 0.54519E+00
rms(prec ) = 0.63443E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1463
2.2391 0.9644 0.9644 0.4174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23866.82811588
-Hartree energ DENC = -38521.51081703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.12272531
PAW double counting = 32741.56022192 -32071.97602644
entropy T*S EENTRO = -0.00414804
eigenvalues EBANDS = -2629.66394738
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76200158 eV
energy without entropy = -445.75785354 energy(sigma->0) = -445.76061890
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) :-0.6022684E+00 (-0.6194896E+00)
number of electron 325.9999826 magnetization
augmentation part 9.0633431 magnetization
Broyden mixing:
rms(total) = 0.63999E+00 rms(broyden)= 0.63509E+00
rms(prec ) = 0.72134E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0814
2.2744 1.0489 1.0489 0.6905 0.3440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23866.82811588
-Hartree energ DENC = -38552.60120232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24475955
PAW double counting = 34866.86365443 -34197.52936822
entropy T*S EENTRO = 0.00550567
eigenvalues EBANDS = -2602.05760915
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.36426995 eV
energy without entropy = -446.36977563 energy(sigma->0) = -446.36610518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.7669166E+00 (-0.7869492E-01)
number of electron 325.9999827 magnetization
augmentation part 9.0977995 magnetization
Broyden mixing:
rms(total) = 0.30739E+00 rms(broyden)= 0.30725E+00
rms(prec ) = 0.35059E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0795
2.2926 1.2022 1.0715 0.7702 0.7702 0.3705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23866.82811588
-Hartree energ DENC = -38557.14145433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.47515514
PAW double counting = 34845.67717143 -34176.25004077
entropy T*S EENTRO = -0.02858200
eigenvalues EBANDS = -2597.03959292
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.59735336 eV
energy without entropy = -445.56877136 energy(sigma->0) = -445.58782603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.1076864E-01 (-0.1393182E+00)
number of electron 325.9999829 magnetization
augmentation part 9.2965323 magnetization
Broyden mixing:
rms(total) = 0.34212E+00 rms(broyden)= 0.33814E+00
rms(prec ) = 0.38521E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9874
2.3274 1.2040 0.9623 0.8345 0.5979 0.5979 0.3875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23866.82811588
-Hartree energ DENC = -38556.52114976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.42950557
PAW double counting = 34687.43109450 -34017.86987214
entropy T*S EENTRO = -0.05920913
eigenvalues EBANDS = -2597.72848114
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.60812200 eV
energy without entropy = -445.54891288 energy(sigma->0) = -445.58838563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.2531198E-01 (-0.9716397E-01)
number of electron 325.9999827 magnetization
augmentation part 9.1500022 magnetization
Broyden mixing:
rms(total) = 0.18558E+00 rms(broyden)= 0.18251E+00
rms(prec ) = 0.20853E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9977
2.2679 1.4840 1.0722 0.8668 0.8668 0.3955 0.5140 0.5140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23866.82811588
-Hartree energ DENC = -38557.06281377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.57315180
PAW double counting = 34726.22662584 -34056.71043268
entropy T*S EENTRO = -0.04458367
eigenvalues EBANDS = -2597.27474764
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.58281002 eV
energy without entropy = -445.53822635 energy(sigma->0) = -445.56794880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.2607838E-02 (-0.3613071E-01)
number of electron 325.9999829 magnetization
augmentation part 9.2636571 magnetization
Broyden mixing:
rms(total) = 0.18703E+00 rms(broyden)= 0.18536E+00
rms(prec ) = 0.21277E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1588
2.6249 2.6249 0.8940 0.8940 0.9893 0.9893 0.6341 0.3896 0.3896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23866.82811588
-Hartree energ DENC = -38557.39773127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.52640701
PAW double counting = 34617.25590342 -33947.69603660
entropy T*S EENTRO = -0.07470778
eigenvalues EBANDS = -2596.90924273
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.58541786 eV
energy without entropy = -445.51071008 energy(sigma->0) = -445.56051527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.2342278E-01 (-0.2831037E-02)
number of electron 325.9999829 magnetization
augmentation part 9.2965444 magnetization
Broyden mixing:
rms(total) = 0.26532E+00 rms(broyden)= 0.26502E+00
rms(prec ) = 0.30587E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0957
2.6557 2.4416 0.9247 0.9247 0.9922 0.9922 0.7308 0.4449 0.4251 0.4251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23866.82811588
-Hartree energ DENC = -38558.58184152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.64284867
PAW double counting = 34482.03899280 -33812.43905640
entropy T*S EENTRO = -0.06727357
eigenvalues EBANDS = -2595.91250069
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.60884064 eV
energy without entropy = -445.54156707 energy(sigma->0) = -445.58641611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.3782299E-01 (-0.5864484E-02)
number of electron 325.9999828 magnetization
augmentation part 9.2477760 magnetization
Broyden mixing:
rms(total) = 0.10369E+00 rms(broyden)= 0.10299E+00
rms(prec ) = 0.11918E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0845
2.8752 2.2760 1.3972 0.8687 0.8687 0.8555 0.8555 0.7095 0.4121 0.4053
0.4053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23866.82811588
-Hartree energ DENC = -38559.07097991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.70558706
PAW double counting = 34517.79201602 -33848.21034774
entropy T*S EENTRO = -0.07600350
eigenvalues EBANDS = -2595.42127967
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.57101764 eV
energy without entropy = -445.49501415 energy(sigma->0) = -445.54568314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) :-0.4823088E-02 (-0.5240160E-02)
number of electron 325.9999828 magnetization
augmentation part 9.1936819 magnetization
Broyden mixing:
rms(total) = 0.62359E-01 rms(broyden)= 0.60207E-01
rms(prec ) = 0.68706E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0719
2.9976 2.4144 0.9757 0.9757 1.0091 1.0091 0.8567 0.8567 0.4673 0.4673
0.4165 0.4165
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23866.82811588
-Hartree energ DENC = -38559.62847771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.77066020
PAW double counting = 34545.84395136 -33876.28047352
entropy T*S EENTRO = -0.06582140
eigenvalues EBANDS = -2594.92566973
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.57584073 eV
energy without entropy = -445.51001933 energy(sigma->0) = -445.55390026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.2432673E-02 (-0.5219627E-03)
number of electron 325.9999828 magnetization
augmentation part 9.2143867 magnetization
Broyden mixing:
rms(total) = 0.12194E-01 rms(broyden)= 0.11931E-01
rms(prec ) = 0.14477E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0653
2.8037 2.3513 1.2571 1.2571 0.8670 0.8670 0.8841 0.8155 0.7263 0.7263
0.4162 0.4162 0.4616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23866.82811588
-Hartree energ DENC = -38559.29844844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.74313424
PAW double counting = 34517.61617505 -33848.03863665
entropy T*S EENTRO = -0.07290917
eigenvalues EBANDS = -2595.23757852
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.57827340 eV
energy without entropy = -445.50536423 energy(sigma->0) = -445.55397035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.1225410E-02 (-0.2176126E-03)
number of electron 325.9999828 magnetization
augmentation part 9.2189413 magnetization
Broyden mixing:
rms(total) = 0.15920E-01 rms(broyden)= 0.15884E-01
rms(prec ) = 0.18967E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0486
2.7575 2.3305 1.3090 1.3090 0.8609 0.8609 0.9729 0.9729 0.7626 0.7626
0.4696 0.4696 0.4215 0.4215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23866.82811588
-Hartree energ DENC = -38559.23275182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.74194650
PAW double counting = 34520.84325588 -33851.26220238
entropy T*S EENTRO = -0.07343400
eigenvalues EBANDS = -2595.30630308
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.57949881 eV
energy without entropy = -445.50606482 energy(sigma->0) = -445.55502082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.1012608E-02 (-0.4767960E-04)
number of electron 325.9999828 magnetization
augmentation part 9.2159002 magnetization
Broyden mixing:
rms(total) = 0.14316E-01 rms(broyden)= 0.14315E-01
rms(prec ) = 0.16961E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1040
2.6538 2.3348 2.3348 1.1031 1.1031 1.1523 0.8609 0.8609 0.8932 0.6898
0.6898 0.4181 0.4181 0.5237 0.5237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23866.82811588
-Hartree energ DENC = -38559.38184033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.75645472
PAW double counting = 34526.09521275 -33856.52013482
entropy T*S EENTRO = -0.07311604
eigenvalues EBANDS = -2595.16707779
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.58051142 eV
energy without entropy = -445.50739538 energy(sigma->0) = -445.55613941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2232
total energy-change (2. order) :-0.2146104E-02 (-0.2286913E-03)
number of electron 325.9999828 magnetization
augmentation part 9.2053004 magnetization
Broyden mixing:
rms(total) = 0.19874E-01 rms(broyden)= 0.19656E-01
rms(prec ) = 0.22749E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1524
2.9125 2.7411 2.4921 1.1865 1.1865 1.0218 1.0218 0.9459 0.9459 0.7656
0.7656 0.6366 0.4198 0.4198 0.4883 0.4883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23866.82811588
-Hartree energ DENC = -38559.25263475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.76333560
PAW double counting = 34532.13016848 -33862.55978431
entropy T*S EENTRO = -0.07008704
eigenvalues EBANDS = -2595.30364560
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.58265753 eV
energy without entropy = -445.51257049 energy(sigma->0) = -445.55929518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.1410081E-02 (-0.6785524E-04)
number of electron 325.9999828 magnetization
augmentation part 9.2099949 magnetization
Broyden mixing:
rms(total) = 0.54059E-02 rms(broyden)= 0.53554E-02
rms(prec ) = 0.61783E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1847
3.6461 2.5432 2.4060 1.0415 1.0415 1.3049 1.3049 0.9196 0.9196 0.9918
0.7663 0.7663 0.6633 0.4195 0.4195 0.4929 0.4929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23866.82811588
-Hartree energ DENC = -38559.06519691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.75795622
PAW double counting = 34518.35535420 -33848.78166781
entropy T*S EENTRO = -0.07164489
eigenvalues EBANDS = -2595.48885850
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.58406761 eV
energy without entropy = -445.51242272 energy(sigma->0) = -445.56018598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.7125181E-03 (-0.5576419E-04)
number of electron 325.9999828 magnetization
augmentation part 9.2154325 magnetization
Broyden mixing:
rms(total) = 0.92254E-02 rms(broyden)= 0.91351E-02
rms(prec ) = 0.10497E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2553
4.6886 2.7685 2.3548 1.0063 1.0063 1.2222 1.2222 1.2133 1.2133 0.8957
0.8957 0.8015 0.8015 0.6804 0.4195 0.4195 0.4935 0.4935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23866.82811588
-Hartree energ DENC = -38558.94790257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.75223126
PAW double counting = 34512.86714891 -33843.28929479
entropy T*S EENTRO = -0.07281611
eigenvalues EBANDS = -2595.60413691
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.58478013 eV
energy without entropy = -445.51196401 energy(sigma->0) = -445.56050809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.3919581E-03 (-0.8091935E-05)
number of electron 325.9999828 magnetization
augmentation part 9.2144311 magnetization
Broyden mixing:
rms(total) = 0.56583E-02 rms(broyden)= 0.56577E-02
rms(prec ) = 0.64424E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3227
5.7463 2.8409 2.3911 1.6610 1.6610 0.9955 0.9955 0.9009 0.9009 1.0103
1.0103 0.9691 0.7741 0.7741 0.6758 0.4195 0.4195 0.4927 0.4927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23866.82811588
-Hartree energ DENC = -38558.88740561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.75320897
PAW double counting = 34515.58274836 -33846.00485449
entropy T*S EENTRO = -0.07248165
eigenvalues EBANDS = -2595.66637774
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.58517208 eV
energy without entropy = -445.51269043 energy(sigma->0) = -445.56101153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.2087276E-03 (-0.3495780E-05)
number of electron 325.9999828 magnetization
augmentation part 9.2140797 magnetization
Broyden mixing:
rms(total) = 0.57007E-02 rms(broyden)= 0.57005E-02
rms(prec ) = 0.65500E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3342
6.3388 2.8130 2.4407 1.6882 1.6882 0.9985 0.9985 1.1203 0.9083 0.9083
0.9456 0.9456 0.8479 0.7797 0.7797 0.6583 0.4195 0.4195 0.4932 0.4932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23866.82811588
-Hartree energ DENC = -38558.88314153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.75529056
PAW double counting = 34519.07406202 -33849.49760743
entropy T*S EENTRO = -0.07249927
eigenvalues EBANDS = -2595.67147524
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.58538081 eV
energy without entropy = -445.51288154 energy(sigma->0) = -445.56121439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1256
total energy-change (2. order) :-0.6218061E-04 (-0.5673689E-05)
number of electron 325.9999828 magnetization
augmentation part 9.2124228 magnetization
Broyden mixing:
rms(total) = 0.69617E-03 rms(broyden)= 0.52766E-03
rms(prec ) = 0.61215E-03
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3600
6.7160 2.8407 2.4339 1.6083 1.6083 0.9937 0.9937 1.2979 1.2979 1.0161
1.0161 0.9000 0.9000 0.8756 0.7849 0.7849 0.6668 0.4195 0.4195 0.4931
0.4931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23866.82811588
-Hartree energ DENC = -38558.85281659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.75603001
PAW double counting = 34520.14405074 -33850.56820807
entropy T*S EENTRO = -0.07202009
eigenvalues EBANDS = -2595.70246907
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.58544299 eV
energy without entropy = -445.51342290 energy(sigma->0) = -445.56143630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) :-0.7030023E-04 (-0.8907320E-06)
number of electron 325.9999828 magnetization
augmentation part 9.2121112 magnetization
Broyden mixing:
rms(total) = 0.38144E-03 rms(broyden)= 0.36080E-03
rms(prec ) = 0.40945E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4026
7.3371 2.7381 2.7381 2.4024 1.5100 1.5100 0.9936 0.9936 1.0863 1.0863
0.9261 0.9261 0.8773 0.8773 0.8210 0.7725 0.7725 0.6643 0.4195 0.4195
0.4931 0.4931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23866.82811588
-Hartree energ DENC = -38558.82561144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.75599677
PAW double counting = 34520.44820173 -33850.87283720
entropy T*S EENTRO = -0.07198495
eigenvalues EBANDS = -2595.72926829
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.58551329 eV
energy without entropy = -445.51352834 energy(sigma->0) = -445.56151831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) :-0.3605957E-04 (-0.3891928E-06)
number of electron 325.9999828 magnetization
augmentation part 9.2117955 magnetization
Broyden mixing:
rms(total) = 0.12032E-02 rms(broyden)= 0.11975E-02
rms(prec ) = 0.13693E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4268
7.5532 2.9015 2.5927 2.5927 1.6771 1.6771 1.0005 1.0005 1.0583 1.0583
1.0992 1.0992 0.8989 0.8989 0.7739 0.7739 0.8366 0.8366 0.6611 0.4195
0.4195 0.4931 0.4931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23866.82811588
-Hartree energ DENC = -38558.78770851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.75520390
PAW double counting = 34520.23246595 -33850.65679971
entropy T*S EENTRO = -0.07188870
eigenvalues EBANDS = -2595.76681236
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.58554935 eV
energy without entropy = -445.51366065 energy(sigma->0) = -445.56158645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) :-0.2361152E-04 (-0.1933466E-06)
number of electron 325.9999828 magnetization
augmentation part 9.2119828 magnetization
Broyden mixing:
rms(total) = 0.78811E-03 rms(broyden)= 0.78801E-03
rms(prec ) = 0.90407E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4467
7.5703 3.0998 2.7042 2.7042 1.7409 1.6110 1.6110 1.0002 1.0002 1.1059
1.1059 0.9521 0.9521 0.9122 0.9122 0.8498 0.8498 0.7773 0.7773 0.6604
0.4195 0.4195 0.4931 0.4931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23866.82811588
-Hartree energ DENC = -38558.75117529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.75396083
PAW double counting = 34519.75229572 -33850.17620770
entropy T*S EENTRO = -0.07192983
eigenvalues EBANDS = -2595.80250677
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.58557296 eV
energy without entropy = -445.51364313 energy(sigma->0) = -445.56159635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) :-0.1584733E-04 (-0.2537192E-06)
number of electron 325.9999828 magnetization
augmentation part 9.2122830 magnetization
Broyden mixing:
rms(total) = 0.20249E-03 rms(broyden)= 0.18547E-03
rms(prec ) = 0.20561E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4303
7.6828 3.5351 2.4547 2.4547 1.8558 1.5457 1.5457 1.0009 1.0009 1.1345
1.1345 0.9909 0.9909 0.9021 0.9021 0.8850 0.8850 0.8264 0.7709 0.7709
0.6616 0.4195 0.4195 0.4931 0.4931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23866.82811588
-Hartree energ DENC = -38558.73239848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.75384807
PAW double counting = 34519.48097367 -33849.90476200
entropy T*S EENTRO = -0.07200951
eigenvalues EBANDS = -2595.82123065
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.58558881 eV
energy without entropy = -445.51357930 energy(sigma->0) = -445.56158564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.2324468E-05 (-0.4176592E-07)
number of electron 325.9999828 magnetization
augmentation part 9.2122830 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23866.82811588
-Hartree energ DENC = -38558.73114392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.75402002
PAW double counting = 34519.66873190 -33850.09267120
entropy T*S EENTRO = -0.07199790
eigenvalues EBANDS = -2595.82252011
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.58559113 eV
energy without entropy = -445.51359323 energy(sigma->0) = -445.56159183
--------------------------------------------------------------------------------------------------------
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 -89.8505 2 -89.8634 3 -89.8484 4 -89.8470 5 -89.9823
6 -89.9771 7 -89.7213 8 -90.2007 9 -89.7285 10 -90.1934
11 -90.2454 12 -89.8239 13 -89.8582 14 -89.8487 15 -89.9349
16 -90.0798 17 -90.0800 18 -89.8345 19 -90.1846 20 -89.8771
21 -90.1985 22 -89.8518 23 -89.8780 24 -89.8520 25 -89.8333
26 -89.9718 27 -90.0242 28 -89.7214 29 -90.2027 30 -89.7412
31 -90.1968 32 -89.8268 33 -89.8691 34 -89.8337 35 -89.9023
36 -90.0629 37 -90.2142 38 -89.8532 39 -90.1854 40 -89.8922
41 -90.1964 42 -90.3235 43 -76.1563 44 -76.7732 45 -76.9772
46 -76.9786 47 -76.7213 48 -76.3665 49 -76.9801 50 -76.9837
51 -76.3901 52 -76.7604 53 -76.9721 54 -76.9781 55 -76.7724
56 -76.6219 57 -76.9800 58 -76.9738 59 -39.9937 60 -40.2862
61 -40.3151 62 -39.8641 63 -39.7332 64 -40.3114 65 -40.2881
66 -40.0567 67 -39.9214 68 -40.2952 69 -40.3112 70 -39.9176
71 -40.3147 72 -40.2818 73 -37.4806 74 -68.4294 75 -80.5430
76 -79.8471 77 -80.4133 78 -80.0062 79 -77.7948 80 -79.4272
E-fermi : -0.8826 XC(G=0): -5.5322 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.8936 2.00000
2 -24.3974 2.00000
3 -24.3383 2.00000
4 -23.6799 2.00000
5 -22.9833 2.00000
6 -22.0128 2.00000
7 -21.7173 2.00000
8 -21.6740 2.00000
9 -21.5899 2.00000
10 -21.1884 2.00000
11 -21.1868 2.00000
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14 -21.0111 2.00000
15 -20.9747 2.00000
16 -20.7491 2.00000
17 -20.6889 2.00000
18 -20.6878 2.00000
19 -20.6236 2.00000
20 -20.5292 2.00000
21 -20.4124 2.00000
22 -20.0844 2.00000
23 -15.1893 2.00000
24 -12.3649 2.00000
25 -11.6789 2.00000
26 -11.3641 2.00000
27 -11.2926 2.00000
28 -10.9639 2.00000
29 -10.8872 2.00000
30 -10.7382 2.00000
31 -10.5904 2.00000
32 -10.4338 2.00000
33 -10.4081 2.00000
34 -10.3167 2.00000
35 -10.2847 2.00000
36 -10.2230 2.00000
37 -10.1271 2.00000
38 -10.0709 2.00000
39 -10.0534 2.00000
40 -10.0117 2.00000
41 -9.6953 2.00000
42 -9.6596 2.00000
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44 -9.6018 2.00000
45 -9.4908 2.00000
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48 -9.1656 2.00000
49 -9.0638 2.00000
50 -8.8437 2.00000
51 -8.8347 2.00000
52 -8.6900 2.00000
53 -8.6549 2.00000
54 -8.4850 2.00000
55 -8.3148 2.00000
56 -8.0940 2.00000
57 -7.8765 2.00000
58 -7.8682 2.00000
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60 -7.7347 2.00000
61 -7.6572 2.00000
62 -7.6335 2.00000
63 -7.5280 2.00000
64 -7.3626 2.00000
65 -7.1181 2.00000
66 -7.0144 2.00000
67 -6.9842 2.00000
68 -6.9221 2.00000
69 -6.8617 2.00000
70 -6.8569 2.00000
71 -6.7932 2.00000
72 -6.7549 2.00000
73 -6.6388 2.00000
74 -6.5652 2.00000
75 -6.4725 2.00000
76 -6.4058 2.00000
77 -6.3022 2.00000
78 -6.2624 2.00000
79 -6.2046 2.00000
80 -6.0252 2.00000
81 -5.8640 2.00000
82 -5.8200 2.00000
83 -5.7267 2.00000
84 -5.7064 2.00000
85 -5.5933 2.00000
86 -5.5832 2.00000
87 -5.5804 2.00000
88 -5.5069 2.00000
89 -5.4576 2.00000
90 -5.3085 2.00000
91 -5.2796 2.00000
92 -5.1800 2.00000
93 -5.0955 2.00000
94 -5.0329 2.00000
95 -5.0057 2.00000
96 -5.0000 2.00000
97 -4.9169 2.00000
98 -4.8927 2.00000
99 -4.8249 2.00000
100 -4.7941 2.00000
101 -4.7651 2.00000
102 -4.7184 2.00000
103 -4.7077 2.00000
104 -4.6847 2.00000
105 -4.6395 2.00000
106 -4.6152 2.00000
107 -4.5973 2.00000
108 -4.5115 2.00000
109 -4.4618 2.00000
110 -4.4359 2.00000
111 -4.4091 2.00000
112 -4.3656 2.00000
113 -4.3425 2.00000
114 -4.3147 2.00000
115 -4.2380 2.00000
116 -4.1661 2.00000
117 -4.1136 2.00000
118 -4.1045 2.00000
119 -4.0540 2.00000
120 -4.0364 2.00000
121 -4.0024 2.00000
122 -3.9067 2.00000
123 -3.7923 2.00000
124 -3.7754 2.00000
125 -3.7071 2.00000
126 -3.6797 2.00000
127 -3.6728 2.00000
128 -3.6323 2.00000
129 -3.5763 2.00000
130 -3.5203 2.00000
131 -3.4958 2.00000
132 -3.4796 2.00000
133 -3.4320 2.00000
134 -3.3961 2.00000
135 -3.2428 2.00000
136 -3.1865 2.00000
137 -3.1534 2.00000
138 -2.6279 2.00000
139 -2.6154 2.00000
140 -2.5540 2.00000
141 -2.4414 2.00000
142 -2.3527 2.00000
143 -2.3321 2.00000
144 -2.3062 2.00000
145 -2.3005 2.00000
146 -2.2512 2.00000
147 -2.2302 2.00000
148 -2.2140 2.00000
149 -2.1885 2.00000
150 -2.1431 2.00000
151 -2.0518 2.00000
152 -2.0258 2.00000
153 -2.0058 2.00000
154 -1.9687 2.00000
155 -1.9544 2.00000
156 -1.8894 2.00000
157 -1.8002 2.00000
158 -1.7426 2.00000
159 -1.6110 2.00000
160 -1.4467 2.00049
161 -1.0752 2.04168
162 -0.9365 1.43809
163 -0.8767 0.95016
164 -0.6106 -0.06625
165 0.3033 -0.00000
166 0.6322 -0.00000
167 0.6376 -0.00000
168 0.6979 -0.00000
169 0.6998 -0.00000
170 0.7045 -0.00000
171 0.8821 -0.00000
172 0.9093 -0.00000
173 0.9673 -0.00000
174 0.9784 -0.00000
175 1.0635 -0.00000
176 1.1838 -0.00000
177 1.2226 -0.00000
178 1.3632 -0.00000
179 1.5776 -0.00000
180 1.6030 -0.00000
181 1.7050 -0.00000
182 1.7210 -0.00000
183 2.0600 -0.00000
184 2.0741 -0.00000
185 2.1321 -0.00000
186 2.2152 -0.00000
187 2.2563 -0.00000
188 2.2882 -0.00000
189 2.3892 -0.00000
190 2.4243 -0.00000
191 2.4653 -0.00000
192 2.4755 -0.00000
193 2.5256 -0.00000
194 2.5548 -0.00000
195 2.6072 -0.00000
196 2.7924 -0.00000
197 2.8039 -0.00000
198 2.8599 -0.00000
199 2.9903 -0.00000
200 3.0908 -0.00000
201 3.1682 -0.00000
202 3.1878 -0.00000
203 3.1897 -0.00000
204 3.2153 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.8923 2.00000
2 -24.3970 2.00000
3 -24.3381 2.00000
4 -23.6797 2.00000
5 -22.9823 2.00000
6 -22.0119 2.00000
7 -21.5613 2.00000
8 -21.5581 2.00000
9 -21.5279 2.00000
10 -21.5251 2.00000
11 -21.4291 2.00000
12 -21.3984 2.00000
13 -20.8698 2.00000
14 -20.8668 2.00000
15 -20.8305 2.00000
16 -20.8271 2.00000
17 -20.6841 2.00000
18 -20.6333 2.00000
19 -20.6082 2.00000
20 -20.5656 2.00000
21 -20.5065 2.00000
22 -20.0847 2.00000
23 -15.1882 2.00000
24 -11.8362 2.00000
25 -11.8307 2.00000
26 -11.2038 2.00000
27 -11.1906 2.00000
28 -10.9604 2.00000
29 -10.9484 2.00000
30 -10.8288 2.00000
31 -10.8252 2.00000
32 -10.6957 2.00000
33 -10.6585 2.00000
34 -10.5343 2.00000
35 -10.4994 2.00000
36 -10.3195 2.00000
37 -10.3032 2.00000
38 -10.2792 2.00000
39 -10.2714 2.00000
40 -9.7323 2.00000
41 -9.7008 2.00000
42 -9.6286 2.00000
43 -9.5775 2.00000
44 -9.5519 2.00000
45 -9.4315 2.00000
46 -9.4021 2.00000
47 -9.3962 2.00000
48 -9.3079 2.00000
49 -9.2855 2.00000
50 -8.6814 2.00000
51 -8.6540 2.00000
52 -8.5898 2.00000
53 -8.4671 2.00000
54 -8.4544 2.00000
55 -8.3734 2.00000
56 -8.2415 2.00000
57 -8.0494 2.00000
58 -7.7413 2.00000
59 -7.6553 2.00000
60 -7.5453 2.00000
61 -7.5369 2.00000
62 -7.4494 2.00000
63 -7.3822 2.00000
64 -7.2997 2.00000
65 -7.0959 2.00000
66 -6.8837 2.00000
67 -6.8620 2.00000
68 -6.8069 2.00000
69 -6.6812 2.00000
70 -6.6439 2.00000
71 -6.5448 2.00000
72 -6.4377 2.00000
73 -6.4034 2.00000
74 -6.3206 2.00000
75 -6.0862 2.00000
76 -6.0230 2.00000
77 -6.0145 2.00000
78 -5.9444 2.00000
79 -5.8955 2.00000
80 -5.8157 2.00000
81 -5.7974 2.00000
82 -5.6967 2.00000
83 -5.5803 2.00000
84 -5.4890 2.00000
85 -5.4696 2.00000
86 -5.4414 2.00000
87 -5.4280 2.00000
88 -5.3864 2.00000
89 -5.3757 2.00000
90 -5.3576 2.00000
91 -5.2766 2.00000
92 -5.2666 2.00000
93 -5.2467 2.00000
94 -5.1825 2.00000
95 -5.1167 2.00000
96 -5.0212 2.00000
97 -5.0112 2.00000
98 -4.9840 2.00000
99 -4.9758 2.00000
100 -4.9069 2.00000
101 -4.8991 2.00000
102 -4.8539 2.00000
103 -4.7755 2.00000
104 -4.7689 2.00000
105 -4.6932 2.00000
106 -4.6348 2.00000
107 -4.5649 2.00000
108 -4.5536 2.00000
109 -4.5144 2.00000
110 -4.4990 2.00000
111 -4.4606 2.00000
112 -4.4330 2.00000
113 -4.3464 2.00000
114 -4.3130 2.00000
115 -4.2896 2.00000
116 -4.2380 2.00000
117 -4.2203 2.00000
118 -4.1967 2.00000
119 -4.1181 2.00000
120 -4.0272 2.00000
121 -4.0005 2.00000
122 -3.9690 2.00000
123 -3.9287 2.00000
124 -3.8980 2.00000
125 -3.8473 2.00000
126 -3.8220 2.00000
127 -3.7934 2.00000
128 -3.7363 2.00000
129 -3.7157 2.00000
130 -3.6343 2.00000
131 -3.6098 2.00000
132 -3.3769 2.00000
133 -3.3664 2.00000
134 -3.3405 2.00000
135 -3.3311 2.00000
136 -3.2550 2.00000
137 -3.2457 2.00000
138 -3.1951 2.00000
139 -3.0981 2.00000
140 -3.0566 2.00000
141 -3.0458 2.00000
142 -3.0020 2.00000
143 -2.9028 2.00000
144 -2.8899 2.00000
145 -2.6067 2.00000
146 -2.5394 2.00000
147 -2.3402 2.00000
148 -2.3340 2.00000
149 -2.2282 2.00000
150 -2.2130 2.00000
151 -2.1753 2.00000
152 -2.1442 2.00000
153 -2.0727 2.00000
154 -2.0422 2.00000
155 -2.0344 2.00000
156 -2.0088 2.00000
157 -1.9461 2.00000
158 -1.8751 2.00000
159 -1.8621 2.00000
160 -1.8172 2.00000
161 -1.7847 2.00000
162 -1.6742 2.00000
163 -1.6662 2.00000
164 -0.8801 0.97822
165 0.3781 -0.00000
166 0.3977 -0.00000
167 0.8423 -0.00000
168 0.8525 -0.00000
169 1.5193 -0.00000
170 1.5675 -0.00000
171 1.6174 -0.00000
172 1.6237 -0.00000
173 1.6396 -0.00000
174 1.6635 -0.00000
175 1.7819 -0.00000
176 1.7899 -0.00000
177 1.9683 -0.00000
178 1.9927 -0.00000
179 2.1983 -0.00000
180 2.2222 -0.00000
181 2.2385 -0.00000
182 2.2590 -0.00000
183 2.3619 -0.00000
184 2.3670 -0.00000
185 2.3749 -0.00000
186 2.4039 -0.00000
187 2.4108 -0.00000
188 2.4222 -0.00000
189 2.5851 -0.00000
190 2.6083 -0.00000
191 2.6303 -0.00000
192 2.6707 -0.00000
193 2.8023 -0.00000
194 2.8421 -0.00000
195 3.3106 -0.00000
196 3.3225 -0.00000
197 3.4062 -0.00000
198 3.4384 -0.00000
199 3.4885 -0.00000
200 3.4957 -0.00000
201 3.5319 -0.00000
202 3.5416 -0.00000
203 3.6087 -0.00000
204 3.6623 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.8931 2.00000
2 -24.3971 2.00000
3 -24.3377 2.00000
4 -23.6795 2.00000
5 -22.9828 2.00000
6 -22.0123 2.00000
7 -21.7005 2.00000
8 -21.6916 2.00000
9 -21.5897 2.00000
10 -21.1873 2.00000
11 -21.1873 2.00000
12 -21.1854 2.00000
13 -21.1803 2.00000
14 -21.0110 2.00000
15 -20.9746 2.00000
16 -20.7260 2.00000
17 -20.7102 2.00000
18 -20.6922 2.00000
19 -20.6206 2.00000
20 -20.5250 2.00000
21 -20.4141 2.00000
22 -20.0847 2.00000
23 -15.1893 2.00000
24 -12.1169 2.00000
25 -12.0839 2.00000
26 -11.4749 2.00000
27 -11.4183 2.00000
28 -10.8447 2.00000
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30 -10.4055 2.00000
31 -10.3499 2.00000
32 -10.3398 2.00000
33 -10.3230 2.00000
34 -10.2767 2.00000
35 -10.2126 2.00000
36 -10.1632 2.00000
37 -10.1424 2.00000
38 -10.1138 2.00000
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58 -7.8082 2.00000
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60 -7.7040 2.00000
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69 -6.8408 2.00000
70 -6.8281 2.00000
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74 -6.6074 2.00000
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80 -6.1194 2.00000
81 -6.0118 2.00000
82 -5.8976 2.00000
83 -5.7958 2.00000
84 -5.6238 2.00000
85 -5.5405 2.00000
86 -5.4570 2.00000
87 -5.4435 2.00000
88 -5.4326 2.00000
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90 -5.4179 2.00000
91 -5.3948 2.00000
92 -5.3448 2.00000
93 -5.3294 2.00000
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95 -5.2103 2.00000
96 -5.1387 2.00000
97 -5.0761 2.00000
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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 30077.98397-35808.57283 29597.35131 88.40631 52.27726 38.16610
Hartree 34477.87913-29437.55235 33518.36901 27.18170 52.78341 34.39783
E(xc) -1327.89969 -1329.43939 -1327.23170 0.29926 -0.10477 -0.18023
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Kinetic 4566.33453 4546.04620 4500.55884 -3.11020 3.68366 2.10633
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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Total -8.6769491 -20.2274148 -17.8893205 -1.8252188 -0.0008407 -0.3150617
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VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
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volume of cell : 2103.27
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0.259E+02 0.628E+03 0.499E+02 -.496E+02 -.649E+03 -.563E+02 0.237E+02 0.211E+02 0.636E+01 -.594E-04 0.290E-03 -.254E-03
0.261E+02 0.628E+03 -.496E+02 -.499E+02 -.649E+03 0.561E+02 0.238E+02 0.209E+02 -.648E+01 -.688E-04 -.368E-03 -.145E-03
-.391E+02 -.452E+03 0.692E+01 0.609E+02 0.474E+03 -.140E+02 -.218E+02 -.220E+02 0.706E+01 -.169E-04 -.537E-03 -.493E-03
-.959E+01 -.208E+03 -.214E+02 0.794E+01 0.205E+03 0.322E+01 0.177E+01 0.312E+01 0.183E+02 -.543E-04 0.642E-06 0.678E-04
0.262E+02 0.629E+03 0.509E+02 -.500E+02 -.650E+03 -.573E+02 0.239E+02 0.209E+02 0.639E+01 -.962E-04 -.300E-03 0.256E-03
0.261E+02 0.625E+03 -.506E+02 -.499E+02 -.645E+03 0.565E+02 0.237E+02 0.206E+02 -.592E+01 -.796E-04 0.317E-03 0.143E-03
0.410E+02 -.873E+02 0.315E+02 -.462E+02 0.883E+02 -.360E+02 0.516E+01 -.106E+01 0.449E+01 -.750E-04 -.790E-04 -.109E-03
-.412E+02 0.110E+03 -.311E+02 0.465E+02 -.111E+03 0.358E+02 -.528E+01 0.808E+00 -.468E+01 -.528E-04 0.813E-04 -.592E-04
-.417E+02 0.111E+03 0.313E+02 0.471E+02 -.112E+03 -.360E+02 -.531E+01 0.863E+00 0.470E+01 -.557E-04 -.440E-04 0.411E-04
0.400E+02 -.849E+02 -.282E+02 -.450E+02 0.860E+02 0.326E+02 0.499E+01 -.104E+01 -.436E+01 0.626E-04 -.790E-04 -.104E-03
0.170E+02 -.106E+03 0.200E+02 -.178E+02 0.110E+03 -.255E+02 0.105E+01 -.464E+01 0.571E+01 -.165E-05 -.297E-05 -.609E-04
-.416E+02 0.111E+03 -.309E+02 0.469E+02 -.112E+03 0.356E+02 -.530E+01 0.875E+00 -.470E+01 -.665E-04 -.380E-04 -.248E-04
-.413E+02 0.110E+03 0.301E+02 0.465E+02 -.111E+03 -.347E+02 -.528E+01 0.902E+00 0.463E+01 -.636E-04 0.820E-04 0.496E-04
-.294E+02 -.120E+03 0.237E+02 0.344E+02 0.126E+03 -.241E+02 -.501E+01 -.620E+01 0.279E+00 -.577E-05 -.216E-04 0.552E-04
0.371E+02 -.834E+02 0.306E+02 -.422E+02 0.843E+02 -.350E+02 0.513E+01 -.932E+00 0.442E+01 -.776E-04 -.620E-04 -.102E-03
-.413E+02 0.110E+03 -.312E+02 0.466E+02 -.111E+03 0.359E+02 -.528E+01 0.827E+00 -.469E+01 -.473E-04 0.759E-04 -.538E-04
-.416E+02 0.111E+03 0.311E+02 0.469E+02 -.111E+03 -.358E+02 -.530E+01 0.877E+00 0.470E+01 -.325E-04 -.458E-04 0.171E-04
0.338E+02 -.844E+02 -.330E+02 -.387E+02 0.854E+02 0.375E+02 0.493E+01 -.952E+00 -.448E+01 0.491E-04 -.908E-04 -.114E-03
-.417E+02 0.111E+03 -.310E+02 0.470E+02 -.111E+03 0.357E+02 -.530E+01 0.855E+00 -.470E+01 -.401E-04 -.434E-04 -.580E-05
-.413E+02 0.110E+03 0.304E+02 0.465E+02 -.111E+03 -.350E+02 -.527E+01 0.849E+00 0.465E+01 -.832E-04 0.821E-04 0.603E-04
-.970E+00 -.601E+02 0.838E+01 0.125E+01 0.542E+02 -.910E+01 -.364E+00 0.637E+01 0.101E+01 -.457E-06 -.827E-04 -.159E-04
0.419E+02 -.571E+03 -.778E+02 -.473E+02 0.584E+03 0.791E+02 0.527E+01 -.128E+02 -.134E+01 0.289E-04 -.186E-03 -.188E-03
-.204E+03 -.811E+03 -.682E+02 0.248E+03 0.826E+03 0.602E+02 -.445E+02 -.156E+02 0.804E+01 -.532E-03 -.408E-03 -.265E-03
0.110E+03 -.828E+03 0.344E+03 -.125E+03 0.843E+03 -.385E+03 0.148E+02 -.148E+02 0.406E+02 0.513E-03 -.385E-03 0.133E-02
0.469E+02 -.801E+03 -.328E+03 -.601E+02 0.818E+03 0.371E+03 0.134E+02 -.163E+02 -.428E+02 -.374E-04 -.598E-03 -.108E-02
0.183E+03 -.753E+03 -.230E+02 -.209E+03 0.762E+03 0.320E+02 0.258E+02 -.942E+01 -.924E+01 0.506E-03 -.146E-03 0.292E-03
0.194E+02 -.834E+03 -.360E+02 -.221E+02 0.879E+03 0.429E+02 0.265E+01 -.450E+02 -.709E+01 -.244E-04 -.801E-03 -.837E-04
-.229E+03 -.751E+03 0.248E+03 0.256E+03 0.759E+03 -.258E+03 -.275E+02 -.905E+01 0.965E+01 -.555E-03 -.281E-03 0.881E-03
-----------------------------------------------------------------------------------------------
-.867E+02 0.643E+02 0.414E+02 -.568E-13 -.307E-11 -.568E-13 0.867E+02 -.643E+02 -.413E+02 -.965E-03 -.294E-02 0.347E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50861 7.79654 0.67803 0.001287 -0.000106 -0.005105
6.51322 9.75807 4.81631 -0.004003 -0.002116 -0.010585
0.76069 7.78938 2.08600 0.000283 -0.000626 0.007326
0.76153 9.71457 3.44120 -0.003179 -0.004496 0.010244
6.58849 13.74509 4.75153 -0.063990 -0.103884 0.012064
0.78860 13.61758 3.31019 0.053097 0.013123 0.022269
6.49197 11.62688 0.72087 0.025201 -0.029058 -0.012483
6.48056 5.82268 4.79245 0.001282 0.002112 -0.003359
0.76089 11.61620 2.08258 0.004074 0.002711 0.021164
0.73122 5.80317 3.39954 0.002963 0.004795 0.002583
2.65124 16.73936 5.62000 0.403863 -0.379036 0.008400
6.51276 7.80448 6.12325 0.001989 -0.004049 -0.003567
6.50859 9.73983 10.17708 0.009837 -0.008196 -0.006456
0.76294 7.83529 7.52698 0.001236 -0.007482 0.005917
0.76981 9.82330 8.81059 -0.008470 -0.005751 0.017849
6.52488 13.60946 10.29951 0.052612 -0.019307 0.043401
0.78752 13.73981 8.90881 -0.019570 -0.438166 0.068662
6.52178 11.76111 6.07204 -0.002464 0.000078 -0.016826
6.48053 5.80360 10.21484 0.002503 0.007280 -0.002817
0.77215 11.79966 7.48119 0.001654 0.116235 0.074952
0.73446 5.83306 8.83148 0.000576 0.004123 0.001271
2.67724 7.79709 0.67956 0.001422 -0.002617 -0.005607
2.68182 9.74391 4.80562 0.002419 0.044271 -0.003475
4.59335 7.80238 2.08561 0.003276 -0.003648 0.011130
4.60155 9.72794 3.44523 0.003339 -0.030950 0.020858
2.68962 13.69405 4.71048 0.134144 0.303322 0.149312
4.65200 13.70860 3.37969 -0.040246 -0.026067 -0.031036
2.71005 11.62297 0.74360 -0.012537 -0.005867 -0.015863
2.64629 5.81392 4.79077 0.001453 0.008576 -0.002955
4.61247 11.67606 2.15812 0.021007 -0.062986 -0.061599
4.56412 5.81458 3.40218 0.000561 0.009155 -0.001850
2.67351 7.79539 6.12098 0.004589 0.008270 -0.009043
2.69076 9.74333 10.18395 -0.012948 0.001903 0.000777
4.59242 7.81549 7.51520 0.000269 0.001800 0.012291
4.59885 9.79358 8.80084 0.003406 -0.004086 0.006216
2.70669 13.60220 10.32429 -0.045697 -0.026166 0.033698
4.60333 13.69670 8.89537 -0.018931 0.017373 -0.063398
2.69295 11.73501 6.08163 -0.019011 0.157319 -0.042155
2.65013 5.80402 10.21648 0.001152 0.006691 -0.003329
4.60835 11.77380 7.48838 0.000263 -0.025702 0.021199
4.56460 5.82262 8.82875 0.002648 0.003805 0.001890
4.57985 16.74806 8.06987 -0.332155 0.173340 -0.076252
2.63532 15.03617 5.64892 0.227829 0.315995 -0.229567
0.86536 14.92912 2.26716 0.009742 0.013504 -0.019154
2.56417 4.50910 5.85682 0.004746 0.002850 0.006490
0.64616 4.49269 2.34034 0.003467 -0.002994 -0.005324
2.78378 14.92685 0.50417 0.042731 -0.001823 -0.001795
0.86075 15.26918 8.44642 -0.010001 0.730316 -0.404200
2.56398 4.49940 0.44493 0.002623 -0.004697 0.005900
0.64948 4.55199 7.73765 0.003138 -0.003869 -0.007495
6.65334 14.98803 5.82008 0.015551 -0.055452 0.047112
4.71885 14.97317 2.28004 0.020399 0.006819 0.024334
6.39390 4.52075 5.86155 0.004814 -0.007336 0.005595
4.48122 4.50633 2.33995 0.003968 -0.002320 -0.004346
6.60442 14.94294 0.47213 -0.018129 -0.008963 0.007196
4.56128 15.09671 8.05073 0.121015 0.111665 0.100512
6.39582 4.49909 0.44340 0.003062 -0.003122 0.004286
4.47909 4.53558 7.74201 0.003899 -0.006324 -0.006048
0.10039 15.04732 1.62105 -0.028774 0.004374 -0.021342
7.15383 4.43850 6.51428 -0.000665 -0.001105 -0.001610
1.40491 4.40347 1.68871 -0.000834 -0.002317 0.000619
2.01687 15.04341 1.15636 0.000576 0.001923 -0.000755
0.71464 15.86443 7.65967 0.215309 -0.292628 0.195413
7.15438 4.40803 1.09524 -0.000634 -0.003177 -0.001957
1.41216 4.45595 7.08976 -0.002024 -0.001995 0.001552
7.28666 15.73792 5.76062 0.007670 0.131764 -0.087655
3.94670 15.07331 1.63500 -0.022681 -0.002445 0.038798
3.32287 4.42464 6.51024 0.000694 -0.000039 -0.002813
5.23959 4.41505 1.68800 -0.000963 -0.000620 0.001433
5.85010 15.04766 1.14007 -0.027589 0.036884 0.016882
3.32282 4.41116 1.09661 -0.000837 -0.001744 0.000263
5.24039 4.44717 7.09138 -0.000971 -0.004295 0.001401
3.39007 19.01091 7.02332 -0.080941 0.425414 0.284469
3.41902 17.41322 7.01875 -0.095148 0.054609 0.030428
6.08635 17.21670 7.80859 -0.295778 -0.076371 0.031682
2.10434 17.22629 4.17956 -0.032875 0.061067 0.169121
4.16228 17.23443 9.53391 0.205034 -0.142710 0.104561
1.04271 16.83244 6.30243 0.323843 -0.038330 -0.147064
3.33529 19.98806 7.17066 0.034770 -0.197260 -0.136391
4.33437 17.11857 5.09323 -0.795239 -0.731166 -0.176241
-----------------------------------------------------------------------------------
total drift: 0.046740 -0.001193 0.074088
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.5855911350 eV
energy without entropy= -445.5135932313 energy(sigma->0) = -445.56159183
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.929 0.061 1.714
3 0.724 0.925 0.057 1.707
4 0.723 0.933 0.062 1.719
5 0.704 0.923 0.171 1.798
6 0.711 0.926 0.154 1.791
7 0.726 0.940 0.059 1.725
8 0.707 0.914 0.148 1.769
9 0.726 0.939 0.060 1.725
10 0.706 0.916 0.149 1.771
11 0.593 0.869 0.434 1.896
12 0.725 0.927 0.057 1.709
13 0.723 0.931 0.062 1.716
14 0.725 0.922 0.057 1.704
15 0.723 0.918 0.060 1.701
16 0.717 0.913 0.153 1.782
17 0.707 0.914 0.191 1.812
18 0.727 0.919 0.056 1.701
19 0.706 0.917 0.149 1.773
20 0.726 0.912 0.054 1.692
21 0.706 0.915 0.149 1.770
22 0.724 0.925 0.057 1.706
23 0.723 0.928 0.061 1.713
24 0.724 0.924 0.057 1.705
25 0.723 0.934 0.063 1.720
26 0.704 0.916 0.173 1.794
27 0.713 0.912 0.152 1.776
28 0.726 0.939 0.059 1.724
29 0.706 0.915 0.148 1.769
30 0.728 0.932 0.058 1.718
31 0.706 0.915 0.148 1.770
32 0.725 0.927 0.057 1.709
33 0.723 0.929 0.062 1.714
34 0.725 0.925 0.057 1.707
35 0.723 0.924 0.061 1.708
36 0.716 0.914 0.154 1.783
37 0.707 0.908 0.172 1.786
38 0.726 0.918 0.055 1.700
39 0.706 0.917 0.149 1.773
40 0.725 0.918 0.055 1.698
41 0.706 0.915 0.149 1.770
42 0.626 0.946 0.479 2.052
43 1.240 2.948 0.005 4.193
44 1.247 2.939 0.009 4.195
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.937 0.009 4.193
48 1.236 2.968 0.008 4.212
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.189
51 1.243 2.947 0.010 4.200
52 1.247 2.937 0.009 4.193
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.935 0.009 4.192
56 1.238 2.967 0.005 4.209
57 1.247 2.932 0.009 4.188
58 1.247 2.933 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.135 0.006 0.000 0.141
63 0.135 0.006 0.000 0.141
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.143 0.006 0.000 0.149
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 0.129 0.007 0.000 0.137
74 1.018 2.054 0.007 3.078
75 1.475 3.746 0.006 5.226
76 1.474 3.748 0.005 5.228
77 1.475 3.747 0.006 5.227
78 1.471 3.740 0.003 5.214
79 1.471 3.739 0.006 5.217
80 1.483 3.680 0.003 5.166
--------------------------------------------------
tot 61.79 110.28 5.00 177.08
total amount of memory used by VASP MPI-rank0 810220. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9205. 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): 830.769
User time (sec): 828.829
System time (sec): 1.940
Elapsed time (sec): 830.857
Maximum memory used (kb): 1597584.
Average memory used (kb): N/A
Minor page faults: 182173
Major page faults: 0
Voluntary context switches: 8955